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7MS : Summary

Code

7MS

One-letter code

X

Molecule name

(5Z,8Z,11Z,14Z,17R,18R)-17,18-dihydroxyicosa-5,8,11,14-tetraenoic acid

Systematic names

ProgramVersionName
ACDLabs 12.01 (5Z,8Z,11Z,14Z,17R,18R)-17,18-dihydroxyicosa-5,8,11,14-tetraenoic acid
OpenEye OEToolkits 2.0.6 (5~{Z},11~{Z},14~{Z},17~{R},18~{R})-17,18-bis(oxidanyl)icosa-5,8,11,14-tetraenoic acid

Formula

C20 H32 O4

Formal charge

0

Molecular weight

336.466 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 CCC(O)C(O)C[C@H]=CC[C@H]=[C@H]C[C@H]=[C@H]C/C=C\CCCC(O)=O
SMILES CACTVS 3.385 CC[CH](O)[CH](O)CC=CCC=CCC=CCC=CCCCC(O)=O
SMILES OpenEye OEToolkits 2.0.6 CCC(C(CC=CCC=CCC=CCC=CCCCC(=O)O)O)O
Canonical SMILES CACTVS 3.385 CC[C@@H](O)[C@H](O)C\C=C/C\C=C/C\C=C/C\C=C/CCCC(O)=O
Canonical SMILES OpenEye OEToolkits 2.0.6 CC[C@H]([C@@H](C/C=C\C/C=C\CC=CC/C=C\CCCC(=O)O)O)O

IUPAC InChI

InChI=1S/C20H32O4/c1-2-18(21)19(22)16-14-12-10-8-6-4-3-5-7-9-11-13-15-17-20(23)24/h3,5-6,8-9,11-12,14,18-19,21-22H,2,4,7,10,13,15-17H2,1H3,(H,23,24)/b5-3-,8-6-,11-9-,14-12-/t18-,19-/m1/s1

IUPAC InChI key

XYDVGNAQQFWZEF-VXNZHGHESA-N
7MS

wwPDB Information

Atom count

56 (24 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2016-11-16

Last modified at

2017-10-06

Status

Released

Obsoleted

Not Assigned