BioLiP

PDB

BioLiP

PDB CCD ID:

WIJ

Number of entries in BioLiP:

Chemical formula:

C16 H11 N3 O4 S

InChI:

InChI=1S/C16H11N3O4S/c17-15(20)11-3-1-2-4-12(11)18-16(21)14-8-9-7-10(19(22)23)5-6-13(9)24-14/h1-8H,(H2,17,20)(H,18,21)

InChIKey:

BTTXJIMSRRTAQM-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	NC(=O)c1ccccc1NC(=O)c2sc3ccc(cc3c2)[N+]([O-])=O
ACDLabs 12.01	NC(=O)c1ccccc1NC(=O)c1cc2cc(ccc2s1)[N+]([O-])=O
OpenEye OEToolkits 2.0.7	c1ccc(c(c1)C(=O)N)NC(=O)c2cc3cc(ccc3s2)[N+](=O)[O-]

Name:

N-(2-carbamoylphenyl)-5-nitro-1-benzothiophene-2-carboxamide

ChEMBL:

CHEMBL4467914

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).