Chemical Components in the PDB

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78N : Summary

Code

78N

One-letter code

X

Molecule name

(2R)-2,3-DIHYDROXYPROPYL(7Z)-PENTADEC-7-ENOATE

Systematic names

ProgramVersionName
ACDLabs 12.01 (2R)-2,3-dihydroxypropyl (7Z)-pentadec-7-enoate
OpenEye OEToolkits 1.7.6 [(2R)-2,3-bis(oxidanyl)propyl] (Z)-pentadec-7-enoate

Formula

C18 H34 O4

Formal charge

0

Molecular weight

314.46 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=C(OCC(O)CO)CCCCC\C=C/CCCCCCC
SMILES CACTVS 3.370 CCCCCCCC=CCCCCCC(=O)OC[CH](O)CO
SMILES OpenEye OEToolkits 1.7.6 CCCCCCCC=CCCCCCC(=O)OCC(CO)O
Canonical SMILES CACTVS 3.370 CCCCCCC\C=C/CCCCCC(=O)OC[C@H](O)CO
Canonical SMILES OpenEye OEToolkits 1.7.6 CCCCCCC/C=C\CCCCCC(=O)OC[C@@H](CO)O

IUPAC InChI

InChI=1S/C18H34O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-18(21)22-16-17(20)15-19/h8-9,17,19-20H,2-7,10-16H2,1H3/b9-8-/t17-/m1/s1

IUPAC InChI key

BJMLBVHMHXYQFS-XZVRFQMRSA-N
78N

wwPDB Information

Atom count

56 (22 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2012-01-19

Last modified at

2021-03-01

Status

Released

Obsoleted

Not Assigned



78N : Atoms of Molecule

Total Number of Atoms: 56
Record Atom Name Symbol PDB Name Stereochemistry Is Aromatic Is Leaving Atom Charge X-Coordinate Y-Coordinate Z-Coordinate
1 O22 O O22 N N N 0 9.659 2.048 0.49
2 C19 C C19 N N N 0 8.773 0.941 0.665
3 C18 C C18 R N N 0 7.408 1.28 0.062
4 O20 O O20 N N N 0 7.539 1.439 -1.352
5 C17 C C17 N N N 0 6.424 0.147 0.359
6 O16 O O16 N N N 0 5.101 0.519 -0.11
7 C8 C C8 N N N 0 4.115 -0.372 0.076
8 O15 O O15 N N N 0 4.349 -1.429 0.613
9 C7 C C7 N N N 0 2.715 -0.055 -0.385
10 C6 C C6 N N N 0 1.791 -1.229 -0.055
11 C5 C C5 N N N 0 0.371 -0.907 -0.523
12 C4 C C4 N N N 0 -0.553 -2.081 -0.193
13 C3 C C3 N N N 0 -1.974 -1.759 -0.661
14 C2 C C2 N N N 0 -2.884 -2.915 -0.336
15 C1 C C1 N N N 0 -3.994 -2.709 0.328
16 C9 C C9 N N N 0 -4.447 -1.302 0.62
17 C10 C C10 N N N 0 -5.883 -1.115 0.125
18 C11 C C11 N N N 0 -6.343 0.314 0.421
19 C12 C C12 N N N 0 -7.778 0.5 -0.073
20 C13 C C13 N N N 0 -8.238 1.929 0.223
21 C15 C C15 N N N 0 -10.134 3.545 0.025
22 C14 C C14 N N N 0 -9.674 2.116 -0.272
23 H22 H H22 N N N 0 10.545 1.903 0.849
24 H20 H H20 N N N 0 7.865 0.65 -1.808
25 H191 H H191 N N N 0 9.183 0.064 0.166
26 H192 H H192 N N N 0 8.658 0.733 1.729
27 H18 H H18 N N N 0 7.037 2.207 0.499
28 H171 H H171 N N N 0 6.748 -0.76 -0.153
29 H172 H H172 N N N 0 6.391 -0.034 1.433
30 H71 H H71 N N N 0 2.36 0.841 0.124
31 H72 H H72 N N N 0 2.717 0.115 -1.461
32 H61C H H61C N N N 0 2.147 -2.125 -0.564
33 H62C H H62C N N N 0 1.79 -1.399 1.021
34 H51C H H51C N N N 0 0.015 -0.011 -0.014
35 H52C H H52C N N N 0 0.372 -0.737 -1.599
36 H41C H H41C N N N 0 -0.198 -2.977 -0.702
37 H42C H H42C N N N 0 -0.555 -2.251 0.883
38 H31C H H31C N N N 0 -2.329 -0.863 -0.152
39 H32C H H32C N N N 0 -1.972 -1.589 -1.738
40 H2 H H2 N N N 0 -2.621 -3.914 -0.652
41 H1 H H1 N N N 0 -4.585 -3.547 0.666
42 H91C H H91C N N N 0 -4.407 -1.122 1.694
43 H92C H H92C N N N 0 -3.792 -0.596 0.109
44 H101 H H101 N N N 0 -5.923 -1.294 -0.949
45 H102 H H102 N N N 0 -6.538 -1.821 0.636
46 H111 H H111 N N N 0 -6.302 0.493 1.496
47 H112 H H112 N N N 0 -5.688 1.02 -0.09
48 H121 H H121 N N N 0 -7.819 0.321 -1.148
49 H122 H H122 N N N 0 -8.433 -0.205 0.438
50 H131 H H131 N N N 0 -8.198 2.109 1.297
51 H132 H H132 N N N 0 -7.583 2.635 -0.288
52 H141 H H141 N N N 0 -9.714 1.937 -1.346
53 H153 H H153 N N N 0 -9.479 4.251 -0.486
54 H142 H H142 N N N 0 -10.329 1.41 0.239
55 H151 H H151 N N N 0 -11.157 3.678 -0.328
56 H152 H H152 N N N 0 -10.094 3.724 1.099



78N : Chemical Bonds

Total Number of Bonds: 55
Record First Atom Second Atom First Element Second Element Bond Order Type Bond Length Bond Stereochemistry Is Aromatic
1 O22 C19 O C sing 1.43 N N
2 C19 C18 C C sing 1.53 N N
3 C18 O20 C O sing 1.43 N N
4 C18 C17 C C sing 1.53 N N
5 C17 O16 C O sing 1.45 N N
6 O16 C8 O C sing 1.34 N N
7 C8 O15 C O doub 1.21 N N
8 C8 C7 C C sing 1.51 N N
9 C7 C6 C C sing 1.53 N N
10 C6 C5 C C sing 1.53 N N
11 C5 C4 C C sing 1.53 N N
12 C4 C3 C C sing 1.53 N N
13 C3 C2 C C sing 1.51 N N
14 C2 C1 C C doub 1.31 Z N
15 C1 C9 C C sing 1.51 N N
16 C9 C10 C C sing 1.53 N N
17 C10 C11 C C sing 1.53 N N
18 C11 C12 C C sing 1.53 N N
19 C12 C13 C C sing 1.53 N N
20 C13 C14 C C sing 1.53 N N
21 C15 C14 C C sing 1.53 N N
22 O22 H22 O H sing 0.97 N N
23 C19 H191 C H sing 1.09 N N
24 C19 H192 C H sing 1.09 N N
25 C18 H18 C H sing 1.09 N N
26 O20 H20 O H sing 0.97 N N
27 C17 H171 C H sing 1.09 N N
28 C17 H172 C H sing 1.09 N N
29 C7 H71 C H sing 1.09 N N
30 C7 H72 C H sing 1.09 N N
31 C6 H61C C H sing 1.09 N N
32 C6 H62C C H sing 1.09 N N
33 C5 H51C C H sing 1.09 N N
34 C5 H52C C H sing 1.09 N N
35 C4 H41C C H sing 1.09 N N
36 C4 H42C C H sing 1.09 N N
37 C3 H31C C H sing 1.09 N N
38 C3 H32C C H sing 1.09 N N
39 C2 H2 C H sing 1.08 N N
40 C1 H1 C H sing 1.08 N N
41 C9 H91C C H sing 1.09 N N
42 C9 H92C C H sing 1.09 N N
43 C10 H101 C H sing 1.09 N N
44 C10 H102 C H sing 1.09 N N
45 C11 H111 C H sing 1.09 N N
46 C11 H112 C H sing 1.09 N N
47 C12 H121 C H sing 1.09 N N
48 C12 H122 C H sing 1.09 N N
49 C13 H131 C H sing 1.09 N N
50 C13 H132 C H sing 1.09 N N
51 C14 H141 C H sing 1.09 N N
52 C14 H142 C H sing 1.09 N N
53 C15 H151 C H sing 1.09 N N
54 C15 H152 C H sing 1.09 N N
55 C15 H153 C H sing 1.09 N N



78N : Used in PDB Entries

Total Number of PDB Entries: 23
Ligand Code PDB Entry ID Type Total Distinct
78N 3ze3 Open in New Window Bound ligand 7 1
78N 4afk Open in New Window Bound ligand 3 1
78N 4azl Open in New Window Bound ligand 3 1
78N 4b61 Open in New Window Bound ligand 2 1
78N 4brb Open in New Window Bound ligand 10 1
78N 4d2b Open in New Window Bound ligand 5 1
78N 4d2c Open in New Window Bound ligand 2 1
78N 4d2d Open in New Window Bound ligand 3 1
78N 4d2e Open in New Window Bound ligand 11 1
78N 4us4 Open in New Window Bound ligand 1 1
78N 4uvm Open in New Window Bound ligand 4 1
78N 4xnl Open in New Window Bound ligand 1 1
78N 5dwk Open in New Window Bound ligand 7 1
78N 5oxk Open in New Window Bound ligand 12 1
78N 5oxl Open in New Window Bound ligand 9 1
78N 5oxm Open in New Window Bound ligand 14 1
78N 5oxn Open in New Window Bound ligand 11 1
78N 5oxo Open in New Window Bound ligand 15 1
78N 5oxp Open in New Window Bound ligand 14 1
78N 5oxq Open in New Window Bound ligand 14 1
78N 6eia Open in New Window Bound ligand 13 1
78N 6ghj Open in New Window Bound ligand 11 1
78N 8pz4 Open in New Window Bound ligand 4 1