BioLiP

PDB

BioLiP

PDB CCD ID:

OXR

Number of entries in BioLiP:

Chemical formula:

C20 H28 O2

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+

InChIKey:

PLIUCYCUYQIBDZ-RMWYGNQTSA-N

SMILES:

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

Name:

4-OXORETINOL

DrugBank:

DB02699

ZINC:

ZINC000012502479

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).