BioLiP

PDB

BioLiP

PDB CCD ID:

OND

Number of entries in BioLiP:

Chemical formula:

C21 H17 N3 O2 S2

InChI:

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

InChIKey:

UQZFCZAYARDQIK-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	NC(=O)c1sc2cccc(c3sc(cc3)C(=O)NCc4ccccc4N)c2c1
ACDLabs 12.01	C(N)(c4cc3c(c1ccc(s1)C(NCc2c(cccc2)N)=O)cccc3s4)=O
OpenEye OEToolkits 2.0.7	c1ccc(c(c1)CNC(=O)c2ccc(s2)c3cccc4c3cc(s4)C(=O)N)N

Name:

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

ChEMBL:

CHEMBL5186861

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).