BioLiP

PDB

BioLiP

PDB CCD ID:

3ON

Number of entries in BioLiP:

Chemical formula:

C30 H42 O2

InChI:

InChI=1S/C30H42O2/c1-23(12-8-9-13-24(2)15-11-17-26(4)22-31)14-10-16-25(3)18-19-29-27(5)20-28(32)21-30(29,6)7/h8-19,28,31-32H,20-22H2,1-7H3/b9-8+,14-10+,15-11+,19-18+,23-12-,24-13-,25-16+,26-17+/t28-/m1/s1

InChIKey:

FNAJVVMDXCOSFY-VFGOXHQXSA-N

SMILES:

Software	SMILES
ACDLabs 10.04	OC1CC(=C(\C=C\C(=C\C=C\C(=C/C=C/C=C(\C=C\C=C(/C)CO)C)C)C)C(C)(C)C1)C
OpenEye OEToolkits 1.5.0	CC1=C(C(CC(C1)O)(C)C)C=CC(=CC=CC(=CC=CC=C(C)C=CC=C(C)CO)C)C
CACTVS 3.341	C\C(CO)=C/C=C/C(C)=C\C=C\C=C(C)/C=C/C=C(C)/C=C/C1=C(C)C[C@@H](O)CC1(C)C
OpenEye OEToolkits 1.5.0	CC1=C(C(C[C@@H](C1)O)(C)C)\C=C\C(=C\C=C\C(=C/C=C/C=C(/C)\C=C\C=C(/C)\CO)\C)\C
CACTVS 3.341	CC(CO)=CC=CC(C)=CC=CC=C(C)C=CC=C(C)C=CC1=C(C)C[CH](O)CC1(C)C

Name:

(3R)-3-HYDROXY-8'-APOCAROTENOL;
(1R)-4-[(1E,3E,5E,7Z,9E,11Z,13E,15E)-17-HYDROXY-3,7,12,16-TETRAMETHYLHEPTADECA-1,3,5,7,9,11,13,15-OCTAEN-1-YL]-3,5,5-TRIMETHYLCYCLOHEX-3-EN-1-OL

DrugBank:

DB02253

ZINC:

ZINC000012501797

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).