BioLiP

PDB

BioLiP

PDB CCD ID:

IXV

Number of entries in BioLiP:

Chemical formula:

C27 H25 N3 O2 S

InChI:

InChI=1S/C27H25N3O2S/c31-24(16-17-28-22-14-8-3-9-15-22)30-27-25(23(19-33-27)21-12-6-2-7-13-21)26(32)29-18-20-10-4-1-5-11-20/h1-15,19,28H,16-18H2,(H,29,32)(H,30,31)

InChIKey:

CDYLPAHZUJIEAN-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 1.7.6	c1ccc(cc1)CNC(=O)c2c(csc2NC(=O)CCNc3ccccc3)c4ccccc4
ACDLabs 12.01	O=C(Nc2scc(c1ccccc1)c2C(=O)NCc3ccccc3)CCNc4ccccc4
CACTVS 3.385	O=C(CCNc1ccccc1)Nc2scc(c3ccccc3)c2C(=O)NCc4ccccc4

Name:

N-benzyl-4-phenyl-2-[(N-phenyl-beta-alanyl)amino]thiophene-3-carboxamide

ZINC:

ZINC000263620305

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).