Chemical Components in the PDB

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RET : Summary

Code

RET

One-letter code

X

Molecule name

RETINAL

Systematic names

ProgramVersionName
ACDLabs 12.01 retinal
OpenEye OEToolkits 1.7.0 (2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenal

Formula

C20 H28 O

Formal charge

0

Molecular weight

284.436 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=C\C=C(\C=C\C=C(\C=C\C1=C(C)CCCC1(C)C)C)C
SMILES CACTVS 3.370 CC(=CC=O)C=CC=C(C)C=CC1=C(C)CCCC1(C)C
SMILES OpenEye OEToolkits 1.7.0 CC1=C(C(CCC1)(C)C)C=CC(=CC=CC(=CC=O)C)C
Canonical SMILES CACTVS 3.370 CC(=C\C=O)/C=C/C=C(C)/C=C/C1=C(C)CCCC1(C)C
Canonical SMILES OpenEye OEToolkits 1.7.0 CC1=C(C(CCC1)(C)C)/C=C/C(=C/C=C/C(=C/C=O)/C)/C

IUPAC InChI

InChI=1S/C20H28O/c1-16(8-6-9-17(2)13-15-21)11-12-19-18(3)10-7-14-20(19,4)5/h6,8-9,11-13,15H,7,10,14H2,1-5H3/b9-6+,12-11+,16-8+,17-13+

IUPAC InChI key

NCYCYZXNIZJOKI-OVSJKPMPSA-N
RET

wwPDB Information

Atom count

49 (21 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

1999-07-08

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned