Chemical Components in the PDB

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SXN : Summary

Code

SXN

One-letter code

X

Molecule name

Salinixanthin

Systematic names

ProgramVersionName
ACDLabs 12.01 (3'E)-2'-hydroxy-4-oxo-3',4'-didehydro-1',2'-dihydro-beta,psi-caroten-1'-yl 6-O-(13-methyltetradecanoyl)-alpha-L-idopyranoside
OpenEye OEToolkits 1.7.6 [(2S,3S,4S,5R,6S)-6-[(3S,4E,6E,8E,10E,12E,14E,16E,18E,20E,22E,24E)-2,6,10,14,19,23-hexamethyl-3-oxidanyl-25-(2,6,6-trimethyl-3-oxidanylidene-cyclohexen-1-yl)pentacosa-4,6,8,10,12,14,16,18,20,22,24-undecaen-2-yl]oxy-3,4,5-tris(oxidanyl)oxan-2-yl]methyl 13-methyltetradecanoate

Formula

C61 H92 O9

Formal charge

0

Molecular weight

969.378 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=C2C(=C(\C=C\C(=C\C=C\C(=C\C=C\C=C(\C=C\C=C(\C=C\C=C(\C=C\C(O)C(OC1OC(C(O)C(O)C1O)COC(=O)CCCCCCCCCCCC(C)C)(C)C)C)C)C)C)C)C(C)(C)CC2)C
SMILES CACTVS 3.370 CC(C)CCCCCCCCCCCC(=O)OC[CH]1O[CH](OC(C)(C)[CH](O)C=CC(C)=CC=CC(C)=CC=CC(C)=CC=CC=C(C)C=CC=C(C)C=CC2=C(C)C(=O)CCC2(C)C)[CH](O)[CH](O)[CH]1O
SMILES OpenEye OEToolkits 1.7.6 CC1=C(C(CCC1=O)(C)C)C=CC(=CC=CC(=CC=CC=C(C)C=CC=C(C)C=CC=C(C)C=CC(C(C)(C)OC2C(C(C(C(O2)COC(=O)CCCCCCCCCCCC(C)C)O)O)O)O)C)C
Canonical SMILES CACTVS 3.370 CC(C)CCCCCCCCCCCC(=O)OC[C@@H]1O[C@@H](OC(C)(C)[C@@H](O)/C=C/C(C)=C/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C2=C(C)C(=O)CCC2(C)C)[C@H](O)[C@@H](O)[C@@H]1O
Canonical SMILES OpenEye OEToolkits 1.7.6 CC1=C(C(CCC1=O)(C)C)/C=C/C(=C/C=C/C(=C/C=C/C=C(\C)/C=C/C=C(\C)/C=C/C=C(\C)/C=C/[C@@H](C(C)(C)O[C@H]2[C@@H]([C@H]([C@@H]([C@@H](O2)COC(=O)CCCCCCCCCCCC(C)C)O)O)O)O)/C)/C

IUPAC InChI

InChI=1S/C61H92O9/c1-44(2)27-20-18-16-14-13-15-17-19-21-36-55(64)68-43-53-56(65)57(66)58(67)59(69-53)70-61(11,12)54(63)40-38-49(7)35-26-33-47(5)32-24-30-45(3)28-22-23-29-46(4)31-25-34-48(6)37-39-51-50(8)52(62)41-42-60(51,9)10/h22-26,28-35,37-40,44,53-54,56-59,63,65-67H,13-21,27,36,41-43H2,1-12H3/b23-22+,30-24+,31-25+,33-26+,39-37+,40-38+,45-28+,46-29+,47-32+,48-34+,49-35+/t53-,54-,56+,57-,58+,59-/m0/s1

IUPAC InChI key

BUNXUZXQWPTVHM-CRAPJSHNSA-N
SXN

wwPDB Information

Atom count

162 (70 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2008-09-22

Last modified at

2021-03-13

Status

Released

Obsoleted

Not Assigned



SXN : Atoms of Molecule

Total Number of Atoms: 162
Record Atom Name Symbol PDB Name Stereochemistry Is Aromatic Is Leaving Atom Charge X-Coordinate Y-Coordinate Z-Coordinate
1 O37 O O37 N N N 0 -8.869 0.508 -2.89
2 C22 C C22 N N N 0 -9.036 0.887 -1.755
3 C23 C C23 N N N 0 -9.74 0.0 -0.76
4 C24 C C24 N N N 0 -10.137 -1.312 -1.438
5 C25 C C25 N N N 0 -10.851 -2.213 -0.428
6 C26 C C26 N N N 0 -11.248 -3.525 -1.106
7 C27 C C27 N N N 0 -11.962 -4.426 -0.096
8 C28 C C28 N N N 0 -12.359 -5.738 -0.774
9 C29 C C29 N N N 0 -13.074 -6.639 0.236
10 C30 C C30 N N N 0 -13.471 -7.951 -0.442
11 C31 C C31 N N N 0 -14.185 -8.851 0.568
12 C32 C C32 N N N 0 -14.582 -10.164 -0.11
13 C33 C C33 N N N 0 -15.297 -11.064 0.9
14 C34 C C34 N N N 0 -15.693 -12.377 0.222
15 C38 C C38 N N N 0 -14.433 -13.144 -0.183
16 C35 C C35 N N N 0 -16.516 -13.225 1.194
17 O6' O O6* N N N 0 -8.59 2.096 -1.378
18 C6'A C C6* N N N 0 -7.916 2.893 -2.388
19 C5'A C C5* S N N 0 -7.482 4.227 -1.778
20 C4'A C C4* S N N 0 -6.665 5.016 -2.804
21 O4' O O4* N N N 0 -7.444 5.214 -3.985
22 C3'A C C3* S N N 0 -6.285 6.375 -2.207
23 O3' O O3* N N N 0 -5.451 6.179 -1.063
24 C2'A C C2* R N N 0 -7.562 7.112 -1.79
25 O2' O O2* N N N 0 -8.366 7.365 -2.944
26 O5' O O5* N N N 0 -8.639 4.982 -1.41
27 C1'A C C1* S N N 0 -8.345 6.242 -0.803
28 O1' O O1* N N N 0 -7.561 6.033 0.373
29 C1' C C1' N N N 0 -8.317 5.602 1.507
30 C17' C C17' N N N 0 -9.384 6.648 1.835
31 C16' C C16' N N N 0 -8.992 4.266 1.192
32 C2' C C2' S N N 0 -7.384 5.432 2.707
33 O36 O O36 N N N 0 -8.14 5.002 3.841
34 C3' C C3' N N N 0 -6.332 4.402 2.385
35 C4' C C4' N N N 0 -5.039 4.738 2.406
36 C5' C C5' N N N 0 -4.05 3.77 2.103
37 C18' C C18' N N N 0 -4.457 2.361 1.755
38 C6' C C6' N N N 0 -2.734 4.112 2.125
39 C7' C C7' N N N 0 -1.753 3.151 1.824
40 C8' C C8' N N N 0 -0.431 3.495 1.846
41 C9' C C9' N N N 0 0.546 2.538 1.546
42 C19' C C19' N N N 0 0.139 1.129 1.199
43 C10' C C10' N N N 0 1.88 2.884 1.569
44 C11' C C11' N N N 0 2.856 1.929 1.269
45 C12' C C12' N N N 0 4.192 2.276 1.292
46 C13' C C13' N N N 0 5.167 1.322 0.993
47 C20' C C20' N N N 0 4.76 -0.087 0.645
48 C14' C C14' N N N 0 6.504 1.669 1.015
49 C15' C C15' N N N 0 7.478 0.715 0.716
50 C15 C C15 N N N 0 8.816 1.063 0.738
51 C14 C C14 N N N 0 9.789 0.109 0.44
52 C13 C C13 N N N 0 11.128 0.457 0.462
53 C20 C C20 N N N 0 11.535 1.866 0.81
54 C12 C C12 N N N 0 12.101 -0.496 0.163
55 C11 C C11 N N N 0 13.44 -0.148 0.186
56 C10 C C10 N N N 0 14.412 -1.101 -0.113
57 C9 C C9 N N N 0 15.752 -0.753 -0.09
58 C19 C C19 N N N 0 16.159 0.656 0.257
59 C8 C C8 N N N 0 16.724 -1.706 -0.389
60 C7 C C7 N N N 0 18.064 -1.357 -0.366
61 C6 C C6 N N N 0 19.041 -2.335 -0.549
62 C1 C C1 N N N 0 20.045 -2.184 -1.661
63 C17 C C17 N N N 0 21.26 -1.407 -1.151
64 C16 C C16 N N N 0 19.406 -1.424 -2.826
65 C5 C C5 N N N 0 19.08 -3.426 0.296
66 C18 C C18 N N N 0 18.064 -3.539 1.403
67 C4 C C4 N N N 0 20.037 -4.423 0.146
68 O21 O O21 N N N 0 20.041 -5.372 0.908
69 C3 C C3 N N N 0 21.068 -4.342 -0.949
70 C2 C C2 N N N 0 20.487 -3.57 -2.137
71 H23 H H23 N N N 0 -9.072 -0.21 0.076
72 H23A H H23A N N N 0 -10.633 0.504 -0.393
73 H24 H H24 N N N 0 -10.804 -1.102 -2.273
74 H24A H H24A N N N 0 -9.243 -1.817 -1.805
75 H25 H H25 N N N 0 -10.183 -2.423 0.407
76 H25A H H25A N N N 0 -11.745 -1.709 -0.061
77 H26 H H26 N N N 0 -11.916 -3.315 -1.941
78 H27A H H27A N N N 0 -12.856 -3.922 0.271
79 H26A H H26A N N N 0 -10.354 -4.03 -1.473
80 H27 H H27 N N N 0 -11.294 -4.636 0.739
81 H28 H H28 N N N 0 -13.027 -5.528 -1.61
82 H28A H H28A N N N 0 -11.465 -6.242 -1.141
83 H29 H H29 N N N 0 -12.406 -6.849 1.071
84 H29A H H29A N N N 0 -13.968 -6.135 0.603
85 H30 H H30 N N N 0 -14.139 -7.741 -1.278
86 H30A H H30A N N N 0 -12.577 -8.455 -0.81
87 H31 H H31 N N N 0 -13.517 -9.062 1.403
88 H31A H H31A N N N 0 -15.079 -8.347 0.935
89 H32 H H32 N N N 0 -15.25 -9.954 -0.946
90 H32A H H32A N N N 0 -13.688 -10.668 -0.478
91 H33 H H33 N N N 0 -14.629 -11.274 1.735
92 H33A H H33A N N N 0 -16.19 -10.56 1.267
93 H34 H H34 N N N 0 -16.288 -12.162 -0.666
94 H38 H H38 N N N 0 -14.716 -14.079 -0.666
95 H38A H H38A N N N 0 -13.847 -12.54 -0.876
96 H38B H H38B N N N 0 -13.838 -13.359 0.705
97 H35 H H35 N N N 0 -17.414 -12.679 1.482
98 H35A H H35A N N N 0 -16.799 -14.16 0.711
99 H35B H H35B N N N 0 -15.921 -13.44 2.081
100 H6'A H H6* N N N 0 -7.038 2.356 -2.749
101 H6AA H H6*A N N N 0 -8.596 3.078 -3.219
102 H5' H H5* N N N 0 -6.873 4.042 -0.893
103 H4'A H H4* N N N 0 -5.76 4.462 -3.053
104 HO4' H HO4* N N N 0 -6.988 5.708 -4.679
105 H3'A H H3* N N N 0 -5.751 6.964 -2.953
106 HO3' H HO3* N N N 0 -5.173 7.0 -0.635
107 H2'A H H2* N N N 0 -7.299 8.057 -1.315
108 HO2' H HO2* N N N 0 -9.192 7.83 -2.754
109 H1' H H1* N N N 0 -9.275 6.742 -0.536
110 H17' H H17' N N N 0 -10.049 6.769 0.979
111 H17A H H17A N N N 0 -9.961 6.32 2.699
112 H17B H H17B N N N 0 -8.904 7.6 2.059
113 H16' H H16' N N N 0 -8.234 3.533 0.916
114 H16A H H16A N N N 0 -9.533 3.916 2.071
115 H16B H H16B N N N 0 -9.689 4.397 0.364
116 H2' H H2' N N N 0 -6.903 6.385 2.932
117 HO36 H HO36 N N N 0 -8.596 4.159 3.712
118 H3' H H3' N N N 0 -6.624 3.393 2.136
119 H4' H H4' N N N 0 -4.747 5.748 2.655
120 H18' H H18' N N N 0 -4.605 2.281 0.678
121 H18A H H18A N N N 0 -3.673 1.669 2.066
122 H18B H H18B N N N 0 -5.385 2.114 2.27
123 H6' H H6' N N N 0 -2.442 5.121 2.374
124 H7' H H7' N N N 0 -2.045 2.142 1.575
125 H8' H H8' N N N 0 -0.14 4.504 2.095
126 H19' H H19' N N N 0 -0.01 1.049 0.122
127 H19A H H19A N N N 0 0.922 0.437 1.51
128 H10' H H10' N N N 0 2.172 3.894 1.818
129 H11' H H11' N N N 0 2.564 0.919 1.02
130 H12' H H12' N N N 0 4.484 3.286 1.541
131 H20' H H20' N N N 0 4.611 -0.167 -0.432
132 H20A H H20A N N N 0 5.543 -0.779 0.956
133 H20B H H20B N N N 0 3.831 -0.335 1.16
134 H14' H H14' N N N 0 6.795 2.679 1.264
135 H15' H H15' N N N 0 7.186 -0.294 0.467
136 H15 H H15 N N N 0 9.107 2.072 0.988
137 H14 H H14 N N N 0 9.498 -0.9 0.191
138 H20 H H20 N N N 0 11.683 1.946 1.887
139 H20C H H20C N N N 0 12.463 2.114 0.295
140 H20D H H20D N N N 0 10.751 2.557 0.499
141 H12 H H12 N N N 0 11.809 -1.505 -0.086
142 H11 H H11 N N N 0 13.731 0.862 0.435
143 H10 H H10 N N N 0 14.121 -2.11 -0.362
144 H19 H H19 N N N 0 16.307 0.736 1.334
145 H19B H H19B N N N 0 17.087 0.903 -0.257
146 H19C H H19C N N N 0 15.375 1.347 -0.054
147 H8 H H8 N N N 0 16.433 -2.715 -0.638
148 H7 H H7 N N N 0 18.352 -0.329 -0.207
149 H17 H H17 N N N 0 21.715 -1.949 -0.322
150 H17C H H17C N N N 0 21.986 -1.298 -1.956
151 H17D H H17D N N N 0 20.944 -0.421 -0.81
152 H16 H H16 N N N 0 19.173 -0.407 -2.512
153 H16C H H16C N N N 0 20.1 -1.395 -3.666
154 H16D H H16D N N N 0 18.489 -1.929 -3.13
155 H18 H H18 N N N 0 17.188 -4.077 1.039
156 H18C H H18C N N N 0 18.5 -4.08 2.242
157 H18D H H18D N N N 0 17.768 -2.541 1.727
158 H3 H H3 N N N 0 21.951 -3.822 -0.579
159 H3A H H3A N N N 0 21.343 -5.348 -1.265
160 H2 H H2 N N N 0 19.626 -4.108 -2.536
161 H2A H H2A N N N 0 21.246 -3.468 -2.912
162 H92 H H92 N N N 0 -0.789 0.882 1.713



SXN : Chemical Bonds

Total Number of Bonds: 163
Record First Atom Second Atom First Element Second Element Bond Order Type Bond Length Bond Stereochemistry Is Aromatic
1 O37 C22 O C doub 1.21 N N
2 C22 O6' C O sing 1.34 N N
3 C23 C22 C C sing 1.51 N N
4 C23 H23 C H sing 1.09 N N
5 C23 H23A C H sing 1.09 N N
6 C24 C23 C C sing 1.53 N N
7 C24 H24 C H sing 1.09 N N
8 C24 H24A C H sing 1.09 N N
9 C25 C24 C C sing 1.53 N N
10 C25 H25 C H sing 1.09 N N
11 C25 H25A C H sing 1.09 N N
12 C26 C25 C C sing 1.53 N N
13 C26 H26 C H sing 1.09 N N
14 C26 H26A C H sing 1.09 N N
15 C27 C26 C C sing 1.53 N N
16 C27 H27 C H sing 1.09 N N
17 C27 H27A C H sing 1.09 N N
18 C28 C27 C C sing 1.53 N N
19 C28 H28 C H sing 1.09 N N
20 C28 H28A C H sing 1.09 N N
21 C29 C28 C C sing 1.53 N N
22 C29 H29 C H sing 1.09 N N
23 C29 H29A C H sing 1.09 N N
24 C30 C29 C C sing 1.53 N N
25 C30 H30 C H sing 1.09 N N
26 C30 H30A C H sing 1.09 N N
27 C31 C30 C C sing 1.53 N N
28 C31 H31 C H sing 1.09 N N
29 C31 H31A C H sing 1.09 N N
30 C32 C31 C C sing 1.53 N N
31 C32 H32 C H sing 1.09 N N
32 C32 H32A C H sing 1.09 N N
33 C33 C32 C C sing 1.53 N N
34 C33 H33 C H sing 1.09 N N
35 C33 H33A C H sing 1.09 N N
36 C34 C33 C C sing 1.53 N N
37 C34 C38 C C sing 1.53 N N
38 C34 H34 C H sing 1.09 N N
39 C38 H38 C H sing 1.09 N N
40 C38 H38A C H sing 1.09 N N
41 C38 H38B C H sing 1.09 N N
42 C35 C34 C C sing 1.53 N N
43 C35 H35 C H sing 1.09 N N
44 C35 H35A C H sing 1.09 N N
45 C35 H35B C H sing 1.09 N N
46 O6' C6'A O C sing 1.45 N N
47 C6'A C5'A C C sing 1.53 N N
48 C6'A H6'A C H sing 1.09 N N
49 C6'A H6AA C H sing 1.09 N N
50 C5'A O5' C O sing 1.43 N N
51 C5'A C4'A C C sing 1.53 N N
52 C5'A H5' C H sing 1.09 N N
53 C4'A C3'A C C sing 1.53 N N
54 C4'A H4'A C H sing 1.09 N N
55 O4' C4'A O C sing 1.43 N N
56 O4' HO4' O H sing 0.97 N N
57 C3'A C2'A C C sing 1.53 N N
58 C3'A O3' C O sing 1.43 N N
59 C3'A H3'A C H sing 1.09 N N
60 O3' HO3' O H sing 0.97 N N
61 C2'A O2' C O sing 1.43 N N
62 C2'A H2'A C H sing 1.09 N N
63 O2' HO2' O H sing 0.97 N N
64 O5' C1'A O C sing 1.43 N N
65 C1'A C2'A C C sing 1.53 N N
66 C1'A O1' C O sing 1.43 N N
67 C1'A H1' C H sing 1.09 N N
68 C1' O1' C O sing 1.43 N N
69 C1' C17' C C sing 1.53 N N
70 C17' H17' C H sing 1.09 N N
71 C17' H17A C H sing 1.09 N N
72 C17' H17B C H sing 1.09 N N
73 C16' C1' C C sing 1.53 N N
74 C16' H16' C H sing 1.09 N N
75 C16' H16A C H sing 1.09 N N
76 C16' H16B C H sing 1.09 N N
77 C2' C1' C C sing 1.53 N N
78 C2' O36 C O sing 1.43 N N
79 C2' H2' C H sing 1.09 N N
80 O36 HO36 O H sing 0.97 N N
81 C3' C2' C C sing 1.51 N N
82 C3' H3' C H sing 1.08 N N
83 C4' C3' C C doub 1.34 E N
84 C4' H4' C H sing 1.08 N N
85 C5' C4' C C sing 1.42 N N
86 C18' C5' C C sing 1.51 N N
87 C18' H18' C H sing 1.09 N N
88 C18' H18A C H sing 1.09 N N
89 C18' H18B C H sing 1.09 N N
90 C6' C5' C C doub 1.36 E N
91 C6' H6' C H sing 1.08 N N
92 C7' C6' C C sing 1.41 N N
93 C7' H7' C H sing 1.08 N N
94 C8' C7' C C doub 1.37 E N
95 C8' H8' C H sing 1.08 N N
96 C9' C8' C C sing 1.4 N N
97 C19' C9' C C sing 1.51 N N
98 C19' H19' C H sing 1.09 N N
99 C19' H19A C H sing 1.09 N N
100 C10' C9' C C doub 1.38 E N
101 C10' H10' C H sing 1.08 N N
102 C11' C10' C C sing 1.4 N N
103 C11' H11' C H sing 1.08 N N
104 C12' C11' C C doub 1.38 E N
105 C12' H12' C H sing 1.08 N N
106 C13' C12' C C sing 1.4 N N
107 C20' C13' C C sing 1.51 N N
108 C20' H20' C H sing 1.09 N N
109 C20' H20A C H sing 1.09 N N
110 C20' H20B C H sing 1.09 N N
111 C14' C13' C C doub 1.38 E N
112 C14' H14' C H sing 1.08 N N
113 C15' C14' C C sing 1.4 N N
114 C15' C15 C C doub 1.38 E N
115 C15' H15' C H sing 1.08 N N
116 C15 H15 C H sing 1.08 N N
117 C14 C15 C C sing 1.39 N N
118 C14 C13 C C doub 1.38 E N
119 C14 H14 C H sing 1.08 N N
120 C13 C20 C C sing 1.51 N N
121 C20 H20 C H sing 1.09 N N
122 C20 H20C C H sing 1.09 N N
123 C20 H20D C H sing 1.09 N N
124 C12 C13 C C sing 1.39 N N
125 C12 H12 C H sing 1.08 N N
126 C11 C12 C C doub 1.38 E N
127 C11 H11 C H sing 1.08 N N
128 C10 C11 C C sing 1.39 N N
129 C10 H10 C H sing 1.08 N N
130 C9 C10 C C doub 1.38 E N
131 C9 C19 C C sing 1.51 N N
132 C19 H19 C H sing 1.09 N N
133 C19 H19B C H sing 1.09 N N
134 C19 H19C C H sing 1.09 N N
135 C8 C9 C C sing 1.39 N N
136 C8 H8 C H sing 1.08 N N
137 C7 C8 C C doub 1.38 E N
138 C7 H7 C H sing 1.08 N N
139 C6 C7 C C sing 1.39 N N
140 C6 C1 C C sing 1.51 N N
141 C1 C16 C C sing 1.53 N N
142 C17 C1 C C sing 1.53 N N
143 C17 H17 C H sing 1.09 N N
144 C17 H17C C H sing 1.09 N N
145 C17 H17D C H sing 1.09 N N
146 C16 H16 C H sing 1.09 N N
147 C16 H16C C H sing 1.09 N N
148 C16 H16D C H sing 1.09 N N
149 C5 C6 C C doub 1.38 N N
150 C5 C18 C C sing 1.51 N N
151 C18 H18 C H sing 1.09 N N
152 C18 H18C C H sing 1.09 N N
153 C18 H18D C H sing 1.09 N N
154 C4 C5 C C sing 1.39 N N
155 O21 C4 O C doub 1.22 N N
156 C3 C4 C C sing 1.51 N N
157 C3 C2 C C sing 1.53 N N
158 C3 H3 C H sing 1.09 N N
159 C3 H3A C H sing 1.09 N N
160 C2 C1 C C sing 1.53 N N
161 C2 H2 C H sing 1.09 N N
162 C2 H2A C H sing 1.09 N N
163 C19' H92 C H sing 1.09 N N



SXN : Used in PDB Entries

Total Number of PDB Entries: 1
Ligand Code PDB Entry ID Type Total Distinct
SXN 3ddl Open in New Window Bound ligand 2 1