BioLiP

PDB

BioLiP

PDB CCD ID:

HJZ

Number of entries in BioLiP:

Chemical formula:

C24 H24 O2 S

InChI:

InChI=1S/C24H24O2S/c1-16-11-13-17(14-12-16)19-9-5-6-10-20(19)21-15-22(27-23(21)24(25)26)18-7-3-2-4-8-18/h2-10,15-17H,11-14H2,1H3,(H,25,26)/t16-,17-

InChIKey:

XAWPFEPCAOCGHU-QAQDUYKDSA-N

SMILES:

Software	SMILES
CACTVS 3.370	C[C@H]1CC[C@@H](CC1)c2ccccc2c3cc(sc3C(O)=O)c4ccccc4
CACTVS 3.370	C[CH]1CC[CH](CC1)c2ccccc2c3cc(sc3C(O)=O)c4ccccc4
ACDLabs 12.01	O=C(O)c3sc(cc3c1c(cccc1)C2CCC(C)CC2)c4ccccc4
OpenEye OEToolkits 1.7.0	CC1CCC(CC1)c2ccccc2c3cc(sc3C(=O)O)c4ccccc4

Name:

3-[2-(trans-4-methylcyclohexyl)phenyl]-5-phenylthiophene-2-carboxylic acid

ChEMBL:

CHEMBL1210212

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).