BioLiP

PDB

BioLiP

PDB CCD ID:

A1MDP

Number of entries in BioLiP:

Chemical formula:

C21 H19 N O3 S

InChI:

InChI=1S/C21H19NO3S/c1-13(2)18-16(14-9-5-3-6-10-14)17(21(24)25)20(26-18)22-19(23)15-11-7-4-8-12-15/h3-13H,1-2H3,(H,22,23)(H,24,25)

InChIKey:

AOTXXOYZMAJTMQ-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	CC(C)c1sc(NC(=O)c2ccccc2)c(C(O)=O)c1c3ccccc3
OpenEye OEToolkits 2.0.7	CC(C)c1c(c(c(s1)NC(=O)c2ccccc2)C(=O)O)c3ccccc3

Name:

2-benzamido-4-phenyl-5-propan-2-yl-thiophene-3-carboxylic acid

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).