BioLiP

PDB

BioLiP

PDB CCD ID:

YQD

Number of entries in BioLiP:

Chemical formula:

C18 H16 Cl N5 O3 S

InChI:

InChI=1S/C18H16ClN5O3S/c1-9-6-11(23-28(3,26)27)4-5-12(9)13-7-14-16(8-15(13)19)21-18(25)24-17(14)20-10(2)22-24/h4-8,23H,1-3H3,(H,21,25)

InChIKey:

RXWRFWXLZLLXSL-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	Cc1nn2C(=O)Nc3cc(Cl)c(cc3c2n1)c4ccc(N[S](C)(=O)=O)cc4C
OpenEye OEToolkits 2.0.7	Cc1cc(ccc1c2cc-3c(cc2Cl)NC(=O)n4c3nc(n4)C)NS(=O)(=O)C
ACDLabs 12.01	CS(=O)(=O)Nc1ccc(c(C)c1)c1cc2c(NC(=O)n3nc(C)nc23)cc1Cl

Name:

N-{4-[(4S,10aP)-8-chloro-2-methyl-5-oxo-5,6-dihydro[1,2,4]triazolo[1,5-c]quinazolin-9-yl]-3-methylphenyl}methanesulfonamide

ChEMBL:

CHEMBL4863017

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).