Chemical Components in the PDB

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Z0P : Summary

Code

Z0P

One-letter code

X

Molecule name

(2S)-1-(hexadecanoyloxy)-3-hydroxypropan-2-yl (11Z)-octadec-11-enoate

Systematic names

ProgramVersionName
ACDLabs 12.01 (2S)-1-(hexadecanoyloxy)-3-hydroxypropan-2-yl (11Z)-octadec-11-enoate
OpenEye OEToolkits 1.7.6 [(2S)-1-hexadecanoyloxy-3-oxidanyl-propan-2-yl] (Z)-octadec-11-enoate

Formula

C37 H70 O5

Formal charge

0

Molecular weight

594.949 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=C(OC(CO)COC(=O)CCCCCCCCCCCCCCC)CCCCCCCCC\C=C/CCCCCC
SMILES CACTVS 3.370 CCCCCCCCCCCCCCCC(=O)OC[CH](CO)OC(=O)CCCCCCCCCC=CCCCCCC
SMILES OpenEye OEToolkits 1.7.6 CCCCCCCCCCCCCCCC(=O)OCC(CO)OC(=O)CCCCCCCCCC=CCCCCCC
Canonical SMILES CACTVS 3.370 CCCCCCCCCCCCCCCC(=O)OC[C@H](CO)OC(=O)CCCCCCCCC\C=C/CCCCCC
Canonical SMILES OpenEye OEToolkits 1.7.6 CCCCCCCCCCCCCCCC(=O)OC[C@H](CO)OC(=O)CCCCCCCCC/C=C\CCCCCC

IUPAC InChI

InChI=1S/C37H70O5/c1-3-5-7-9-11-13-15-17-18-20-22-24-26-28-30-32-37(40)42-35(33-38)34-41-36(39)31-29-27-25-23-21-19-16-14-12-10-8-6-4-2/h13,15,35,38H,3-12,14,16-34H2,1-2H3/b15-13-/t35-/m0/s1

IUPAC InChI key

IIEPDWHEGOSXLD-NMYQGLQJSA-N
Z0P

wwPDB Information

Atom count

112 (42 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2012-12-18

Last modified at

2015-01-30

Status

Released

Obsoleted

Not Assigned



Z0P : Atoms of Molecule

Total Number of Atoms: 112
Record Atom Name Symbol PDB Name Stereochemistry Is Aromatic Is Leaving Atom Charge X-Coordinate Y-Coordinate Z-Coordinate
1 O1 O O1 N N N 0 -1.2 4.748 -1.558
2 C1 C C1 N N N 0 -0.338 5.569 -0.768
3 O2 O O2 N N N 0 -2.142 3.689 0.359
4 C2 C C2 S N N 0 -0.01 4.852 0.543
5 O3 O O3 N N N 0 0.756 3.651 0.261
6 C3 C C3 N N N 0 -1.31 4.472 1.255
7 O4 O O4 N N N 0 2.605 4.849 0.435
8 C4 C C4 N N N 0 -3.326 3.273 0.833
9 O5 O O5 N N N 0 -3.658 3.554 1.961
10 C5 C C5 N N N 0 -4.243 2.455 -0.04
11 C6 C C6 N N N 0 -5.516 2.114 0.737
12 C7 C C7 N N N 0 -6.447 1.284 -0.15
13 C8 C C8 N N N 0 -7.721 0.943 0.627
14 C9 C C9 N N N 0 -8.651 0.113 -0.26
15 C10 C C10 N N N 0 -9.925 -0.228 0.517
16 C11 C C11 N N N 0 -10.856 -1.058 -0.37
17 C12 C C12 N N N 0 -12.129 -1.399 0.407
18 C13 C C13 N N N 0 -13.06 -2.229 -0.48
19 C14 C C14 N N N 0 -14.334 -2.57 0.296
20 C15 C C15 N N N 0 -15.264 -3.401 -0.59
21 C16 C C16 N N N 0 -16.538 -3.741 0.186
22 C17 C C17 N N N 0 -17.468 -4.572 -0.7
23 C18 C C18 N N N 0 -18.742 -4.912 0.076
24 C19 C C19 N N N 0 -19.673 -5.743 -0.81
25 C20 C C20 N N N 0 2.092 3.774 0.231
26 C21 C C21 N N N 0 2.953 2.571 -0.056
27 C22 C C22 N N N 0 4.427 2.98 -0.031
28 C23 C C23 N N N 0 5.3 1.759 -0.323
29 C24 C C24 N N N 0 6.774 2.168 -0.298
30 C25 C C25 N N N 0 7.648 0.947 -0.59
31 C26 C C26 N N N 0 9.122 1.357 -0.565
32 C27 C C27 N N N 0 9.996 0.135 -0.856
33 C28 C C28 N N N 0 11.47 0.545 -0.831
34 C29 C C29 N N N 0 12.344 -0.677 -1.123
35 C30 C C30 N N N 0 13.795 -0.273 -1.098
36 C31 C C31 N N N 0 14.646 -0.934 -0.353
37 C32 C C32 N N N 0 14.214 -2.197 0.347
38 C33 C C33 N N N 0 15.176 -3.332 -0.009
39 C34 C C34 N N N 0 14.736 -4.614 0.701
40 C35 C C35 N N N 0 15.699 -5.749 0.346
41 C36 C C36 N N N 0 15.259 -7.031 1.056
42 C37 C C37 N N N 0 16.222 -8.166 0.701
43 H11 H H11 N N N 0 0.584 5.761 -1.317
44 H12 H H12 N N N 0 -0.835 6.515 -0.551
45 H21 H H21 N N N 0 0.574 5.514 1.183
46 H31 H H31 N N N 0 -1.843 5.377 1.546
47 H32 H H32 N N N 0 -1.08 3.884 2.143
48 H51 H H51 N N N 0 -4.502 3.027 -0.93
49 H52 H H52 N N N 0 -3.739 1.534 -0.333
50 H61 H H61 N N N 0 -5.257 1.542 1.627
51 H62 H H62 N N N 0 -6.02 3.035 1.03
52 H71 H H71 N N N 0 -6.707 1.856 -1.04
53 H72 H H72 N N N 0 -5.943 0.363 -0.443
54 H81 H H81 N N N 0 -7.461 0.371 1.517
55 H82 H H82 N N N 0 -8.225 1.864 0.92
56 H91 H H91 N N N 0 -8.911 0.685 -1.15
57 H92 H H92 N N N 0 -8.147 -0.808 -0.553
58 H101 H H101 N N N 0 -9.666 -0.8 1.407
59 H102 H H102 N N N 0 -10.429 0.693 0.81
60 H111 H H111 N N N 0 -11.115 -0.486 -1.26
61 H112 H H112 N N N 0 -10.352 -1.979 -0.663
62 H121 H H121 N N N 0 -11.87 -1.971 1.297
63 H122 H H122 N N N 0 -12.633 -0.478 0.7
64 H131 H H131 N N N 0 -13.319 -1.657 -1.37
65 H132 H H132 N N N 0 -12.556 -3.15 -0.773
66 H141 H H141 N N N 0 -14.074 -3.142 1.187
67 H142 H H142 N N N 0 -14.837 -1.649 0.59
68 H151 H H151 N N N 0 -15.524 -2.829 -1.481
69 H152 H H152 N N N 0 -14.76 -4.321 -0.883
70 H161 H H161 N N N 0 -16.278 -4.313 1.077
71 H162 H H162 N N N 0 -17.042 -2.82 0.48
72 H171 H H171 N N N 0 -17.728 -4.0 -1.591
73 H172 H H172 N N N 0 -16.965 -5.492 -0.993
74 H181 H H181 N N N 0 -18.483 -5.484 0.967
75 H182 H H182 N N N 0 -19.246 -3.991 0.37
76 H191 H H191 N N N 0 -19.932 -5.171 -1.701
77 H192 H H192 N N N 0 -19.169 -6.664 -1.103
78 H193 H H193 N N N 0 -20.58 -5.985 -0.257
79 H211 H H211 N N N 0 2.775 1.808 0.701
80 H212 H H212 N N N 0 2.703 2.172 -1.039
81 H221 H H221 N N N 0 4.604 3.743 -0.789
82 H222 H H222 N N N 0 4.676 3.379 0.952
83 H231 H H231 N N N 0 5.123 0.996 0.435
84 H232 H H232 N N N 0 5.051 1.36 -1.306
85 H241 H H241 N N N 0 6.952 2.932 -1.056
86 H242 H H242 N N N 0 7.024 2.568 0.685
87 H251 H H251 N N N 0 7.47 0.184 0.168
88 H252 H H252 N N N 0 7.399 0.548 -1.573
89 H261 H H261 N N N 0 9.3 2.12 -1.322
90 H262 H H262 N N N 0 9.372 1.756 0.419
91 H271 H H271 N N N 0 9.818 -0.628 -0.098
92 H272 H H272 N N N 0 9.746 -0.264 -1.839
93 H281 H H281 N N N 0 11.648 1.308 -1.589
94 H282 H H282 N N N 0 11.72 0.944 0.152
95 H291 H H291 N N N 0 12.166 -1.44 -0.365
96 H292 H H292 N N N 0 12.094 -1.076 -2.106
97 H301 H H301 N N N 0 14.134 0.56 -1.695
98 H311 H H311 N N N 0 15.658 -0.573 -0.239
99 H321 H H321 N N N 0 14.223 -2.036 1.425
100 H322 H H322 N N N 0 13.206 -2.461 0.027
101 H331 H H331 N N N 0 15.167 -3.492 -1.087
102 H332 H H332 N N N 0 16.184 -3.067 0.31
103 H341 H H341 N N N 0 14.746 -4.454 1.779
104 H342 H H342 N N N 0 13.729 -4.879 0.382
105 H351 H H351 N N N 0 15.689 -5.909 -0.732
106 H352 H H352 N N N 0 16.707 -5.484 0.665
107 H361 H H361 N N N 0 15.269 -6.871 2.134
108 H362 H H362 N N N 0 14.252 -7.296 0.737
109 H371 H H371 N N N 0 16.212 -8.326 -0.378
110 H372 H H372 N N N 0 17.23 -7.901 1.02
111 H373 H H373 N N N 0 15.909 -9.08 1.206
112 H1O H H1O N N N 0 -1.449 5.14 -2.406



Z0P : Chemical Bonds

Total Number of Bonds: 111
Record First Atom Second Atom First Element Second Element Bond Order Type Bond Length Bond Stereochemistry Is Aromatic
1 C1 O1 C O sing 1.43 N N
2 C2 C1 C C sing 1.53 N N
3 C1 H11 C H sing 1.09 N N
4 C1 H12 C H sing 1.09 N N
5 C4 O2 C O sing 1.34 N N
6 O2 C3 O C sing 1.45 N N
7 O3 C2 O C sing 1.45 N N
8 C3 C2 C C sing 1.53 N N
9 C2 H21 C H sing 1.09 N N
10 C20 O3 C O sing 1.34 N N
11 C3 H31 C H sing 1.09 N N
12 C3 H32 C H sing 1.09 N N
13 C20 O4 C O doub 1.21 N N
14 C5 C4 C C sing 1.51 N N
15 C4 O5 C O doub 1.21 N N
16 C6 C5 C C sing 1.53 N N
17 C5 H51 C H sing 1.09 N N
18 C5 H52 C H sing 1.09 N N
19 C7 C6 C C sing 1.53 N N
20 C6 H61 C H sing 1.09 N N
21 C6 H62 C H sing 1.09 N N
22 C8 C7 C C sing 1.53 N N
23 C7 H71 C H sing 1.09 N N
24 C7 H72 C H sing 1.09 N N
25 C8 C9 C C sing 1.53 N N
26 C8 H81 C H sing 1.09 N N
27 C8 H82 C H sing 1.09 N N
28 C10 C9 C C sing 1.53 N N
29 C9 H91 C H sing 1.09 N N
30 C9 H92 C H sing 1.09 N N
31 C10 C11 C C sing 1.53 N N
32 C10 H101 C H sing 1.09 N N
33 C10 H102 C H sing 1.09 N N
34 C11 C12 C C sing 1.53 N N
35 C11 H111 C H sing 1.09 N N
36 C11 H112 C H sing 1.09 N N
37 C13 C12 C C sing 1.53 N N
38 C12 H121 C H sing 1.09 N N
39 C12 H122 C H sing 1.09 N N
40 C13 C14 C C sing 1.53 N N
41 C13 H131 C H sing 1.09 N N
42 C13 H132 C H sing 1.09 N N
43 C14 C15 C C sing 1.53 N N
44 C14 H141 C H sing 1.09 N N
45 C14 H142 C H sing 1.09 N N
46 C15 C16 C C sing 1.53 N N
47 C15 H151 C H sing 1.09 N N
48 C15 H152 C H sing 1.09 N N
49 C16 C17 C C sing 1.53 N N
50 C16 H161 C H sing 1.09 N N
51 C16 H162 C H sing 1.09 N N
52 C17 C18 C C sing 1.53 N N
53 C17 H171 C H sing 1.09 N N
54 C17 H172 C H sing 1.09 N N
55 C18 C19 C C sing 1.53 N N
56 C18 H181 C H sing 1.09 N N
57 C18 H182 C H sing 1.09 N N
58 C19 H191 C H sing 1.09 N N
59 C19 H192 C H sing 1.09 N N
60 C19 H193 C H sing 1.09 N N
61 C21 C20 C C sing 1.51 N N
62 C22 C21 C C sing 1.53 N N
63 C21 H211 C H sing 1.09 N N
64 C21 H212 C H sing 1.09 N N
65 C23 C22 C C sing 1.53 N N
66 C22 H221 C H sing 1.09 N N
67 C22 H222 C H sing 1.09 N N
68 C24 C23 C C sing 1.53 N N
69 C23 H231 C H sing 1.09 N N
70 C23 H232 C H sing 1.09 N N
71 C25 C24 C C sing 1.53 N N
72 C24 H241 C H sing 1.09 N N
73 C24 H242 C H sing 1.09 N N
74 C26 C25 C C sing 1.53 N N
75 C25 H251 C H sing 1.09 N N
76 C25 H252 C H sing 1.09 N N
77 C27 C26 C C sing 1.53 N N
78 C26 H261 C H sing 1.09 N N
79 C26 H262 C H sing 1.09 N N
80 C28 C27 C C sing 1.53 N N
81 C27 H271 C H sing 1.09 N N
82 C27 H272 C H sing 1.09 N N
83 C29 C28 C C sing 1.53 N N
84 C28 H281 C H sing 1.09 N N
85 C28 H282 C H sing 1.09 N N
86 C30 C29 C C sing 1.51 N N
87 C29 H291 C H sing 1.09 N N
88 C29 H292 C H sing 1.09 N N
89 C31 C30 C C doub 1.31 Z N
90 C30 H301 C H sing 1.08 N N
91 C31 C32 C C sing 1.51 N N
92 C31 H311 C H sing 1.08 N N
93 C33 C32 C C sing 1.53 N N
94 C32 H321 C H sing 1.09 N N
95 C32 H322 C H sing 1.09 N N
96 C33 C34 C C sing 1.53 N N
97 C33 H331 C H sing 1.09 N N
98 C33 H332 C H sing 1.09 N N
99 C35 C34 C C sing 1.53 N N
100 C34 H341 C H sing 1.09 N N
101 C34 H342 C H sing 1.09 N N
102 C35 C36 C C sing 1.53 N N
103 C35 H351 C H sing 1.09 N N
104 C35 H352 C H sing 1.09 N N
105 C36 C37 C C sing 1.53 N N
106 C36 H361 C H sing 1.09 N N
107 C36 H362 C H sing 1.09 N N
108 C37 H371 C H sing 1.09 N N
109 C37 H372 C H sing 1.09 N N
110 C37 H373 C H sing 1.09 N N
111 O1 H1O O H sing 0.97 N N



Z0P : Used in PDB Entries

Total Number of PDB Entries: 2
Ligand Code PDB Entry ID Type Total Distinct
Z0P 4uc1 Open in New Window Bound ligand 1 1
Z0P 8ijr Open in New Window Bound ligand 6 1