BioLiP

PDB

BioLiP

PDB CCD ID:

QYT

Number of entries in BioLiP:

Chemical formula:

C12 H7 N3 O2 S

InChI:

InChI=1S/C12H7N3O2S/c16-11-10(18-12(17)15-11)6-7-1-2-8-9(5-7)14-4-3-13-8/h1-6H,(H,15,16,17)/b10-6-

InChIKey:

SQWZFLMPDUSYGV-POHAHGRESA-N

SMILES:

Software	SMILES
CACTVS 3.341	O=C1NC(=O)/C(S1)=C/c2ccc3nccnc3c2
ACDLabs 10.04	O=C1C(\SC(=O)N1)=C\c3cc2nccnc2cc3
OpenEye OEToolkits 1.5.0	c1cc2c(cc1C=C3C(=O)NC(=O)S3)nccn2
CACTVS 3.341	O=C1NC(=O)C(S1)=Cc2ccc3nccnc3c2

Name:

(5E)-5-(QUINOXALIN-6-YLMETHYLENE)-1,3-THIAZOLIDINE-2,4-DIONE;
5-QUINOXALIN-6-YLMETHYLENE-THIAZOLIDINE-2,4-DIONE

ChEMBL:

CHEMBL568150

DrugBank:

DB04769

ZINC:

ZINC000012504504

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).