BioLiP

PDB

BioLiP

PDB CCD ID:

O97

Number of entries in BioLiP:

Chemical formula:

C17 H14 N2 O2 S2

InChI:

InChI=1S/C17H14N2O2S2/c18-16(20)15-8-11-10(2-1-3-12(11)23-15)13-6-7-14(22-13)17(21)19-9-4-5-9/h1-3,6-9H,4-5H2,(H2,18,20)(H,19,21)

InChIKey:

QYQDTYWXMRWCEU-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	NC(=O)c1sc2cccc(c3sc(cc3)C(=O)NC4CC4)c2c1
OpenEye OEToolkits 2.0.7	c1cc(c2cc(sc2c1)C(=O)N)c3ccc(s3)C(=O)NC4CC4
ACDLabs 12.01	c1(sc(cc1)C(NC2CC2)=O)c4cccc3c4cc(C(N)=O)s3

Name:

4-[5-(cyclopropylcarbamoyl)thiophen-2-yl]-1-benzothiophene-2-carboxamide

ChEMBL:

CHEMBL5203368

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).