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I7D : Summary

Code

I7D

One-letter code

X

Molecule name

(6~{E},8~{E},10~{E},12~{E},14~{E},16~{E},18~{E},20~{E},22~{E},24~{E},26~{E},28~{E})-2,31-dimethoxy-2,6,10,14,19,23,27,31-octamethyl-dotriaconta-6,8,10,12,14,16,18,20,22,24,26,28-dodecaen-5-one

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.7 (6~{E},8~{E},10~{E},12~{E},14~{E},16~{E},18~{E},20~{E},22~{E},24~{E},26~{E},28~{E})-2,31-dimethoxy-2,6,10,14,19,23,27,31-octamethyl-dotriaconta-6,8,10,12,14,16,18,20,22,24,26,28-dodecaen-5-one

Formula

C42 H60 O3

Formal charge

0

Molecular weight

612.924 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 COC(C)(C)CCC(=O)C(C)=CC=CC(C)=CC=CC(C)=CC=CC=C(C)C=CC=C(C)C=CC=C(C)C=CCC(C)(C)OC
SMILES OpenEye OEToolkits 2.0.7 CC(=CC=CC(=CC=CC(=CC=CC=C(C)C=CC=C(C)C=CC=C(C)C(=O)CCC(C)(C)OC)C)C)C=CCC(C)(C)OC
Canonical SMILES CACTVS 3.385 COC(C)(C)CCC(=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)\C=C\CC(C)(C)OC
Canonical SMILES OpenEye OEToolkits 2.0.7 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(=O)CCC(C)(C)OC)\C)\C)/C=C/CC(C)(C)OC

IUPAC InChI

InChI=1S/C42H60O3/c1-34(22-15-24-36(3)25-17-27-38(5)29-19-32-41(7,8)44-11)20-13-14-21-35(2)23-16-26-37(4)28-18-30-39(6)40(43)31-33-42(9,10)45-12/h13-30H,31-33H2,1-12H3/b14-13+,22-15+,23-16+,25-17+,28-18+,29-19+,34-20+,35-21+,36-24+,37-26+,38-27+,39-30+

IUPAC InChI key

KSAQIRSWZGLSET-BOIKDPEESA-N
I7D

wwPDB Information

Atom count

105 (45 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2022-06-10

Last modified at

2022-11-11

Status

Released

Obsoleted

Not Assigned



I7D : Atoms of Molecule

Total Number of Atoms: 105
Record Atom Name Symbol PDB Name Stereochemistry Is Aromatic Is Leaving Atom Charge X-Coordinate Y-Coordinate Z-Coordinate
1 C1 C C1 N N N 0 -17.183 0.248 -0.288
2 O1 O O1 N N N 0 -17.36 -0.565 0.874
3 C2 C C2 N N N 0 -17.201 -0.636 -1.536
4 C3 C C3 N N N 0 -18.317 1.272 -0.372
5 C4 C C4 N N N 0 -15.842 0.979 -0.2
6 C5 C C5 N N N 0 -14.702 -0.041 -0.241
7 C6 C C6 N N N 0 -13.38 0.678 -0.154
8 C7 C C7 N N N 0 -12.19 -0.046 -0.173
9 C8 C C8 N N N 0 -12.224 -1.549 -0.281
10 C10 C C9 N N N 0 -9.786 -0.109 -0.112
11 C11 C C10 N N N 0 -8.573 0.552 -0.032
12 C12 C C11 N N N 0 -7.382 -0.172 -0.051
13 C13 C C12 N N N 0 -7.416 -1.675 -0.159
14 C14 C C13 N N N 0 -6.168 0.488 0.029
15 C15 C C14 N N N 0 -4.978 -0.236 0.01
16 C16 C C15 N N N 0 -3.765 0.425 0.09
17 C17 C C16 N N N 0 -2.573 -0.3 0.071
18 C18 C C17 N N N 0 -2.607 -1.803 -0.037
19 C19 C C18 N N N 0 -1.361 0.361 0.151
20 C1M C C19 N N N 0 -18.589 -1.294 0.891
21 C20 C C20 N N N 0 -0.169 -0.364 0.132
22 C21 C C21 N N N 0 1.043 0.296 0.212
23 C22 C C22 N N N 0 2.235 -0.429 0.193
24 C23 C C23 N N N 0 3.447 0.231 0.273
25 C24 C C24 N N N 0 3.48 1.734 0.381
26 C25 C C25 N N N 0 4.64 -0.495 0.254
27 C26 C C26 N N N 0 5.85 0.165 0.334
28 C27 C C27 N N N 0 7.044 -0.562 0.315
29 C28 C C28 N N N 0 8.253 0.097 0.394
30 C29 C C29 N N N 0 8.287 1.599 0.502
31 C2M C C30 N N N 0 18.833 1.517 -1.281
32 C30 C C31 N N N 0 9.449 -0.631 0.375
33 C31 C C32 N N N 0 10.647 0.022 0.454
34 C32 C C33 N N N 0 11.847 -0.709 0.435
35 C33 C C34 N N N 0 13.039 -0.059 0.514
36 C34 C C35 N N N 0 13.073 1.444 0.622
37 C35 C C36 N N N 0 14.25 -0.796 0.495
38 C36 C C37 N N N 0 15.422 -0.157 0.572
39 C37 C C38 N N N 0 16.709 -0.941 0.551
40 C38 C C39 N N N 0 17.607 -0.417 -0.572
41 C39 C C40 N N N 0 18.858 -1.291 -0.674
42 C40 C C41 N N N 0 16.844 -0.463 -1.898
43 C9 C C42 N N N 0 -10.976 0.615 -0.093
44 O2 O O2 N N N 0 17.989 0.93 -0.288
45 O6 O O3 N N N 0 -13.353 1.892 -0.067
46 H1 H H1 N N N 0 -17.065 -0.017 -2.423
47 H2 H H2 N N N 0 -16.393 -1.366 -1.477
48 H3 H H3 N N N 0 -18.156 -1.157 -1.6
49 H4 H H4 N N N 0 -18.304 1.902 0.517
50 H5 H H5 N N N 0 -18.181 1.892 -1.259
51 H6 H H6 N N N 0 -19.272 0.751 -0.435
52 H7 H H7 N N N 0 -15.746 1.665 -1.041
53 H8 H H8 N N N 0 -15.794 1.539 0.734
54 H9 H H9 N N N 0 -14.798 -0.728 0.6
55 H10 H H10 N N N 0 -14.749 -0.602 -1.175
56 H11 H H11 N N N 0 -12.26 -1.984 0.718
57 H12 H H12 N N N 0 -13.108 -1.853 -0.842
58 H13 H H13 N N N 0 -11.329 -1.896 -0.796
59 H14 H H14 N N N 0 -9.81 -1.186 -0.189
60 H15 H H15 N N N 0 -8.548 1.629 0.045
61 H17 H H17 N N N 0 -7.452 -2.11 0.84
62 H18 H H18 N N N 0 -8.299 -1.979 -0.72
63 H19 H H19 N N N 0 -6.521 -2.023 -0.674
64 H20 H H20 N N N 0 -6.144 1.566 0.106
65 H21 H H21 N N N 0 -5.002 -1.313 -0.067
66 H22 H H22 N N N 0 -3.74 1.502 0.168
67 H23 H H23 N N N 0 -2.643 -2.238 0.962
68 H24 H H24 N N N 0 -3.491 -2.107 -0.598
69 H25 H H25 N N N 0 -1.712 -2.15 -0.552
70 H26 H H26 N N N 0 -1.337 1.438 0.228
71 H27 H H27 N N N 0 -18.648 -1.886 1.805
72 H28 H H28 N N N 0 -19.426 -0.597 0.855
73 H29 H H29 N N N 0 -18.631 -1.956 0.026
74 H30 H H30 N N N 0 -0.193 -1.441 0.055
75 H31 H H31 N N N 0 1.067 1.373 0.289
76 H32 H H32 N N N 0 2.211 -1.506 0.116
77 H34 H H34 N N N 0 3.461 2.023 1.431
78 H35 H H35 N N N 0 4.392 2.111 -0.083
79 H36 H H36 N N N 0 2.613 2.154 -0.128
80 H37 H H37 N N N 0 4.615 -1.572 0.177
81 H38 H H38 N N N 0 5.874 1.242 0.411
82 H39 H H39 N N N 0 7.02 -1.639 0.237
83 H40 H H40 N N N 0 8.267 1.889 1.553
84 H41 H H41 N N N 0 9.198 1.977 0.039
85 H42 H H42 N N N 0 7.42 2.02 -0.007
86 H43 H H43 N N N 0 19.75 0.934 -1.368
87 H44 H H44 N N N 0 18.314 1.524 -2.24
88 H45 H H45 N N N 0 19.077 2.539 -0.992
89 H46 H H46 N N N 0 9.425 -1.708 0.298
90 H47 H H47 N N N 0 10.671 1.098 0.532
91 H48 H H48 N N N 0 11.823 -1.786 0.358
92 H49 H H49 N N N 0 13.054 1.733 1.672
93 H50 H H50 N N N 0 13.985 1.821 0.158
94 H51 H H51 N N N 0 12.206 1.864 0.113
95 H52 H H52 N N N 0 14.226 -1.873 0.417
96 H54 H H54 N N N 0 15.446 0.92 0.649
97 H56 H H56 N N N 0 17.22 -0.826 1.507
98 H57 H H57 N N N 0 16.491 -1.995 0.38
99 H58 H H58 N N N 0 19.498 -0.919 -1.474
100 H59 H H59 N N N 0 19.402 -1.259 0.27
101 H60 H H60 N N N 0 18.567 -2.319 -0.891
102 H61 H H61 N N N 0 15.952 0.16 -1.825
103 H62 H H62 N N N 0 17.483 -0.09 -2.698
104 H63 H H63 N N N 0 16.553 -1.491 -2.114
105 H64 H H64 N N N 0 -10.952 1.692 -0.016



I7D : Chemical Bonds

Total Number of Bonds: 104
Record First Atom Second Atom First Element Second Element Bond Order Type Bond Length Bond Stereochemistry Is Aromatic
1 C2M O2 C O sing 1.43 N N
2 C39 C38 C C sing 1.53 N N
3 O2 C38 O C sing 1.43 N N
4 C38 C40 C C sing 1.53 N N
5 C38 C37 C C sing 1.53 N N
6 C37 C36 C C sing 1.51 N N
7 C36 C35 C C doub 1.34 E N
8 C35 C33 C C sing 1.42 N N
9 C33 C34 C C sing 1.51 N N
10 C33 C32 C C doub 1.36 E N
11 C32 C31 C C sing 1.41 N N
12 C31 C30 C C doub 1.37 E N
13 C30 C28 C C sing 1.4 N N
14 C28 C27 C C doub 1.38 E N
15 C28 C29 C C sing 1.51 N N
16 C27 C26 C C sing 1.4 N N
17 C18 C17 C C sing 1.51 N N
18 C26 C25 C C doub 1.38 E N
19 C25 C23 C C sing 1.4 N N
20 C13 C12 C C sing 1.51 N N
21 C22 C23 C C doub 1.38 E N
22 C22 C21 C C sing 1.4 N N
23 C20 C21 C C doub 1.38 E N
24 C20 C19 C C sing 1.4 N N
25 C23 C24 C C sing 1.51 N N
26 C17 C19 C C doub 1.38 E N
27 C17 C16 C C sing 1.4 N N
28 C15 C16 C C doub 1.38 E N
29 C15 C14 C C sing 1.39 N N
30 C12 C14 C C doub 1.38 E N
31 C12 C11 C C sing 1.39 N N
32 C8 C7 C C sing 1.51 N N
33 C10 C11 C C doub 1.38 E N
34 C10 C9 C C sing 1.39 N N
35 C7 C9 C C doub 1.38 E N
36 C7 C6 C C sing 1.39 N N
37 O6 C6 O C doub 1.22 N N
38 C6 C5 C C sing 1.51 N N
39 C5 C4 C C sing 1.53 N N
40 C1M O1 C O sing 1.43 N N
41 O1 C1 O C sing 1.43 N N
42 C2 C1 C C sing 1.53 N N
43 C4 C1 C C sing 1.53 N N
44 C1 C3 C C sing 1.53 N N
45 C2 H1 C H sing 1.09 N N
46 C2 H2 C H sing 1.09 N N
47 C2 H3 C H sing 1.09 N N
48 C3 H4 C H sing 1.09 N N
49 C3 H5 C H sing 1.09 N N
50 C3 H6 C H sing 1.09 N N
51 C4 H7 C H sing 1.09 N N
52 C4 H8 C H sing 1.09 N N
53 C5 H9 C H sing 1.09 N N
54 C5 H10 C H sing 1.09 N N
55 C8 H11 C H sing 1.09 N N
56 C8 H12 C H sing 1.09 N N
57 C8 H13 C H sing 1.09 N N
58 C10 H14 C H sing 1.08 N N
59 C11 H15 C H sing 1.08 N N
60 C13 H17 C H sing 1.09 N N
61 C13 H18 C H sing 1.09 N N
62 C13 H19 C H sing 1.09 N N
63 C14 H20 C H sing 1.08 N N
64 C15 H21 C H sing 1.08 N N
65 C16 H22 C H sing 1.08 N N
66 C18 H23 C H sing 1.09 N N
67 C18 H24 C H sing 1.09 N N
68 C18 H25 C H sing 1.09 N N
69 C19 H26 C H sing 1.08 N N
70 C1M H27 C H sing 1.09 N N
71 C1M H28 C H sing 1.09 N N
72 C1M H29 C H sing 1.09 N N
73 C20 H30 C H sing 1.08 N N
74 C21 H31 C H sing 1.08 N N
75 C22 H32 C H sing 1.08 N N
76 C24 H34 C H sing 1.09 N N
77 C24 H35 C H sing 1.09 N N
78 C24 H36 C H sing 1.09 N N
79 C25 H37 C H sing 1.08 N N
80 C26 H38 C H sing 1.08 N N
81 C27 H39 C H sing 1.08 N N
82 C29 H40 C H sing 1.09 N N
83 C29 H41 C H sing 1.09 N N
84 C29 H42 C H sing 1.09 N N
85 C2M H43 C H sing 1.09 N N
86 C2M H44 C H sing 1.09 N N
87 C2M H45 C H sing 1.09 N N
88 C30 H46 C H sing 1.08 N N
89 C31 H47 C H sing 1.08 N N
90 C32 H48 C H sing 1.08 N N
91 C34 H49 C H sing 1.09 N N
92 C34 H50 C H sing 1.09 N N
93 C34 H51 C H sing 1.09 N N
94 C35 H52 C H sing 1.08 N N
95 C36 H54 C H sing 1.08 N N
96 C37 H56 C H sing 1.09 N N
97 C37 H57 C H sing 1.09 N N
98 C39 H58 C H sing 1.09 N N
99 C39 H59 C H sing 1.09 N N
100 C39 H60 C H sing 1.09 N N
101 C40 H61 C H sing 1.09 N N
102 C40 H62 C H sing 1.09 N N
103 C40 H63 C H sing 1.09 N N
104 C9 H64 C H sing 1.08 N N



I7D : Used in PDB Entries

Total Number of PDB Entries: 1
Ligand Code PDB Entry ID Type Total Distinct
I7D 7xxf Open in New Window Bound ligand 17 1