BioLiP

PDB

BioLiP

PDB CCD ID:

ANR

Number of entries in BioLiP:

Chemical formula:

C20 H28

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-

InChIKey:

FWNRILWHNGFAIN-OYUWDNMLSA-N

SMILES:

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

Name:

ANHYDRORETINOL;
(6E)-6-[(2E,4E,6E)-3,7-DIMETHYLNONA-2,4,6,8-TETRAENYLIDENE]-1,5,5-TRIMETHYLCYCLOHEXENE

DrugBank:

DB02914

ZINC:

ZINC000049499553

Reference:

Chengxin Zhang, Xi Zhang, Lydia Freddolino, and Yang Zhang. BioLiP2: an updated structure database for biologically relevent ligand-protein interactions, Nucleic Acids Research, gkad630 (2023).

Jianyi Yang, Ambrish Roy, and Yang Zhang. BioLiP: a semi-manually curated database for biologically relevant ligand-protein interactions, Nucleic Acids Research, 41: D1096-D1103 (2013) (download the PDF file).