BioLiP

PDB

BioLiP

PDB CCD ID:

DZW

Number of entries in BioLiP:

Chemical formula:

C31 H48 O3

InChI:

InChI=1S/C31H48O3/c1-5-6-7-8-11-16-26(18-19-27-22-29(32)23-30(33)24(27)2)28-17-13-15-25(21-28)14-10-9-12-20-31(3,4)34/h13,15,17-19,21,29-30,32-34H,2,5-12,14,16,20,22-23H2,1,3-4H3/b26-18+,27-19-/t29-,30+/m1/s1

InChIKey:

PPRIVUKJJGEEPY-LAWCRIGYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.6	CCCCCCCC(=CC=C1CC(CC(C1=C)O)O)c2cccc(c2)CCCCCC(C)(C)O
CACTVS 3.385	CCCCCCCC(=CC=C1C[CH](O)C[CH](O)C1=C)c2cccc(CCCCCC(C)(C)O)c2
CACTVS 3.385	CCCCCCC\C(=C/C=C\1C[C@@H](O)C[C@H](O)C\1=C)c2cccc(CCCCCC(C)(C)O)c2
OpenEye OEToolkits 2.0.6	CCCCCCC/C(=C\C=C/1\C[C@H](C[C@@H](C1=C)O)O)/c2cccc(c2)CCCCCC(C)(C)O

Name:

(1~{R},3~{S},5~{Z})-4-methylidene-5-[(~{E})-3-[3-(6-methyl-6-oxidanyl-heptyl)phenyl]dec-2-enylidene]cyclohexane-1,3-diol

ChEMBL:

CHEMBL4209452

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).