BioLiP

PDB

BioLiP

PDB CCD ID:

QZY

Number of entries in BioLiP:

Chemical formula:

C27 H24 N2 O4 S

InChI:

InChI=1S/C27H24N2O4S/c1-2-29(18-19-9-5-3-6-10-19)27(32)28-23-17-24(34-25(23)26(30)31)20-13-15-22(16-14-20)33-21-11-7-4-8-12-21/h3-17H,2,18H2,1H3,(H,28,32)(H,30,31)

InChIKey:

QMFIMKMXDIPTKO-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	CCN(Cc1ccccc1)C(=O)Nc2cc(sc2C(O)=O)c3ccc(Oc4ccccc4)cc3
ACDLabs 12.01	c1ccccc1Oc4ccc(c2cc(c(s2)C(O)=O)NC(=O)N(CC)Cc3ccccc3)cc4
OpenEye OEToolkits 2.0.7	CCN(Cc1ccccc1)C(=O)Nc2cc(sc2C(=O)O)c3ccc(cc3)Oc4ccccc4

Name:

3-{[benzyl(ethyl)carbamoyl]amino}-5-(4-phenoxyphenyl)thiophene-2-carboxylic acid

ChEMBL:

CHEMBL5198784

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).