BioLiP

PDB

BioLiP

PDB CCD ID:

OCJ

Number of entries in BioLiP:

Chemical formula:

C21 H17 N3 O2 S2

InChI:

InChI=1S/C21H17N3O2S2/c22-13-4-1-3-12(9-13)11-24-21(26)18-8-7-17(27-18)14-5-2-6-16-15(14)10-19(28-16)20(23)25/h1-10H,11,22H2,(H2,23,25)(H,24,26)

InChIKey:

SDZHQRUPXPKDOD-UHFFFAOYSA-N

SMILES:

Software	SMILES
ACDLabs 12.01	N(Cc1cccc(c1)N)C(=O)c2sc(cc2)c3cccc4c3cc(s4)C(N)=O
OpenEye OEToolkits 2.0.7	c1cc(cc(c1)N)CNC(=O)c2ccc(s2)c3cccc4c3cc(s4)C(=O)N
CACTVS 3.385	NC(=O)c1sc2cccc(c3sc(cc3)C(=O)NCc4cccc(N)c4)c2c1

Name:

4-(5-{[(3-aminophenyl)methyl]carbamoyl}thiophen-2-yl)-1-benzothiophene-2-carboxamide

ChEMBL:

CHEMBL5191496

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).