Chemical Components in the PDB

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ANR : Summary

Code

ANR

One-letter code

X

Molecule name

ANHYDRORETINOL

Systematic names

ProgramVersionName
ACDLabs 10.04 (6E)-6-[(2E,4E,6E)-3,7-dimethylnona-2,4,6,8-tetraen-1-ylidene]-1,5,5-trimethylcyclohexene
OpenEye OEToolkits 1.5.0 (6E)-6-[(2E,4E,6E)-3,7-dimethylnona-2,4,6,8-tetraenylidene]-1,5,5-trimethyl-cyclohexene

Formula

C20 H28

Formal charge

0

Molecular weight

268.436 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 C(=C1/C(=CCCC1(C)C)C)\C=C(\C=C\C=C(\C=C)C)C
SMILES CACTVS 3.385 CC(C=C)=CC=CC(C)=CC=C1C(=CCCC1(C)C)C
SMILES OpenEye OEToolkits 1.7.5 CC1=CCCC(C1=CC=C(C)C=CC=C(C)C=C)(C)C
Canonical SMILES CACTVS 3.385 CC(/C=C)=C\C=C\C(C)=C\C=C/1C(=CCCC/1(C)C)C
Canonical SMILES OpenEye OEToolkits 1.7.5 CC\1=CCCC(/C1=C\C=C(/C)\C=C\C=C(/C)\C=C)(C)C

IUPAC InChI

InChI=1S/C20H28/c1-7-16(2)10-8-11-17(3)13-14-19-18(4)12-9-15-20(19,5)6/h7-8,10-14H,1,9,15H2,2-6H3/b11-8+,16-10+,17-13+,19-14-

IUPAC InChI key

FWNRILWHNGFAIN-OYUWDNMLSA-N
ANR

wwPDB Information

Atom count

48 (20 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2004-08-31

Last modified at

2024-09-27

Status

Released

Obsoleted

Not Assigned