BioLiP

PDB

BioLiP

PDB CCD ID:

YQ7

Number of entries in BioLiP:

Chemical formula:

C16 H12 Cl N5 O

InChI:

InChI=1S/C16H12ClN5O/c1-8-7-18-4-3-10(8)11-5-12-14(6-13(11)17)20-16(23)22-15(12)19-9(2)21-22/h3-7H,1-2H3,(H,20,23)

InChIKey:

FVTXWRGKBOWNPA-UHFFFAOYSA-N

SMILES:

Software	SMILES
ACDLabs 12.01	Cc1cnccc1c1cc2c(NC(=O)n3nc(C)nc23)cc1Cl
OpenEye OEToolkits 2.0.7	Cc1cnccc1c2cc-3c(cc2Cl)NC(=O)n4c3nc(n4)C
CACTVS 3.385	Cc1nn2C(=O)Nc3cc(Cl)c(cc3c2n1)c4ccncc4C

Name:

(4R,10aP)-8-chloro-2-methyl-9-(3-methylpyridin-4-yl)[1,2,4]triazolo[1,5-c]quinazolin-5(6H)-one

ChEMBL:

CHEMBL4863477

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).