Chemical Components in the PDB

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9CR : Summary

Code

9CR

One-letter code

X

Molecule name

(9cis)-retinoic acid

Systematic names

ProgramVersionName
ACDLabs 12.01 (9cis)-retinoic acid
OpenEye OEToolkits 1.7.6 (2E,4E,6Z,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoic acid

Formula

C20 H28 O2

Formal charge

0

Molecular weight

300.435 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=C(O)\C=C(\C=C\C=C(/C=C/C1=C(C)CCCC1(C)C)C)C
SMILES CACTVS 3.370 CC1=C(C=CC(C)=CC=CC(C)=CC(O)=O)C(C)(C)CCC1
SMILES OpenEye OEToolkits 1.7.6 CC1=C(C(CCC1)(C)C)C=CC(=CC=CC(=CC(=O)O)C)C
Canonical SMILES CACTVS 3.370 CC1=C(/C=C/C(C)=C\C=C\C(C)=C\C(O)=O)C(C)(C)CCC1
Canonical SMILES OpenEye OEToolkits 1.7.6 CC1=C(C(CCC1)(C)C)/C=C/C(=C\C=C\C(=C\C(=O)O)\C)/C

IUPAC InChI

InChI=1S/C20H28O2/c1-15(8-6-9-16(2)14-19(21)22)11-12-18-17(3)10-7-13-20(18,4)5/h6,8-9,11-12,14H,7,10,13H2,1-5H3,(H,21,22)/b9-6+,12-11+,15-8-,16-14+

IUPAC InChI key

SHGAZHPCJJPHSC-ZVCIMWCZSA-N
9CR

wwPDB Information

Atom count

50 (22 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

2012-12-21

Status

Released

Obsoleted

Not Assigned