BioLiP

PDB

BioLiP

PDB CCD ID:

0VP

Number of entries in BioLiP:

Chemical formula:

C31 H40 O4

InChI:

InChI=1S/C31H40O4/c1-5-9-24-17-27(31(34,7-3)8-4)13-15-29(24)30-18-28(14-12-23(30)6-2)35-21-22-10-11-25(19-32)26(16-22)20-33/h10-18,32-34H,5-9,19-21H2,1-4H3

InChIKey:

SMKNKOCYSYNJHN-UHFFFAOYSA-N

SMILES:

Software	SMILES
ACDLabs 12.01	O(c1cc(c(cc1)CC)c2ccc(cc2CCC)C(O)(CC)CC)Cc3ccc(c(c3)CO)CO
OpenEye OEToolkits 1.7.6	CCCc1cc(ccc1c2cc(ccc2CC)OCc3ccc(c(c3)CO)CO)C(CC)(CC)O
CACTVS 3.370	CCCc1cc(ccc1c2cc(OCc3ccc(CO)c(CO)c3)ccc2CC)C(O)(CC)CC

Name:

3-(5'-{[3,4-bis(hydroxymethyl)benzyl]oxy}-2'-ethyl-2-propylbiphenyl-4-yl)pentan-3-ol

ChEMBL:

CHEMBL2171449

ZINC:

ZINC000034377358

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).