BioLiP

PDB

BioLiP

PDB CCD ID:

0VK

Number of entries in BioLiP:

Chemical formula:

C30 H38 O4

InChI:

InChI=1S/C30H38O4/c1-5-8-23-16-26(30(33,6-2)7-3)12-14-28(23)29-17-27(13-9-21(29)4)34-20-22-10-11-24(18-31)25(15-22)19-32/h9-17,31-33H,5-8,18-20H2,1-4H3

InChIKey:

RQEWKYJOEHTLIM-UHFFFAOYSA-N

SMILES:

Software	SMILES
ACDLabs 12.01	O(c1cc(c(cc1)C)c2ccc(cc2CCC)C(O)(CC)CC)Cc3ccc(c(c3)CO)CO
OpenEye OEToolkits 1.7.6	CCCc1cc(ccc1c2cc(ccc2C)OCc3ccc(c(c3)CO)CO)C(CC)(CC)O
CACTVS 3.370	CCCc1cc(ccc1c2cc(OCc3ccc(CO)c(CO)c3)ccc2C)C(O)(CC)CC

Name:

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

ZINC:

ZINC000038844857

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).