Chemical Components in the PDB

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OXR : Summary

Code

OXR

One-letter code

X

Molecule name

4-OXORETINOL

Systematic names

ProgramVersionName
ACDLabs 10.04 4-oxoretinol
OpenEye OEToolkits 1.5.0 3-[(1E,3E,5E,7E)-9-hydroxy-3,7-dimethyl-nona-1,3,5,7-tetraenyl]-2,4,4-trimethyl-cyclohex-2-en-1-one

Formula

C20 H28 O2

Formal charge

0

Molecular weight

300.435 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 O=C1C(=C(\C=C\C(=C\C=C\C(=C\CO)C)C)C(C)(C)CC1)C
SMILES CACTVS 3.341 CC(=CCO)C=CC=C(C)C=CC1=C(C)C(=O)CCC1(C)C
SMILES OpenEye OEToolkits 1.5.0 CC1=C(C(CCC1=O)(C)C)C=CC(=CC=CC(=CCO)C)C
Canonical SMILES CACTVS 3.341 CC(=C\CO)/C=C/C=C(C)/C=C/C1=C(C)C(=O)CCC1(C)C
Canonical SMILES OpenEye OEToolkits 1.5.0 CC1=C(C(CCC1=O)(C)C)\C=C\C(=C\C=C\C(=C\CO)\C)\C

IUPAC InChI

InChI=1S/C20H28O2/c1-15(7-6-8-16(2)12-14-21)9-10-18-17(3)19(22)11-13-20(18,4)5/h6-10,12,21H,11,13-14H2,1-5H3/b8-6+,10-9+,15-7+,16-12+

IUPAC InChI key

PLIUCYCUYQIBDZ-RMWYGNQTSA-N
OXR

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

2004-08-27

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned