BioLiP

PDB

BioLiP

PDB CCD ID:

A1CA9

Number of entries in BioLiP:

Chemical formula:

C12 H8 N4 O S

InChI:

InChI=1S/C12H8N4OS/c17-11(16-12-15-5-6-18-12)8-1-2-9-10(7-8)14-4-3-13-9/h1-7H,(H,15,16,17)

InChIKey:

GKTOUDJRQSWCBO-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	O=C(Nc1sccn1)c2ccc3nccnc3c2
ACDLabs 14.52	O=C(Nc1nccs1)c1cc2nccnc2cc1
OpenEye OEToolkits 3.1.0.0	c1cc2c(cc1C(=O)Nc3nccs3)nccn2

Name:

N-(1,3-thiazol-2-yl)quinoxaline-6-carboxamide

ChEMBL:

CHEMBL1509357

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).