BioLiP

PDB

BioLiP

PDB CCD ID:

EOG

Number of entries in BioLiP:

Chemical formula:

C18 H14 Cl N5 O

InChI:

InChI=1S/C18H14ClN5O/c1-10-16-22-23-17(12-5-3-4-6-13(12)19)24(16)15-9-11(18(25)20-2)7-8-14(15)21-10/h3-9H,1-2H3,(H,20,25)

InChIKey:

GUTVZXOGCBCORY-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	CNC(=O)c1ccc2nc(C)c3nnc(n3c2c1)c4ccccc4Cl
ACDLabs 12.01	c31ccc(cc1n4c(c2c(cccc2)Cl)nnc4c(n3)C)C(NC)=O
OpenEye OEToolkits 2.0.6	Cc1c2nnc(n2c3cc(ccc3n1)C(=O)NC)c4ccccc4Cl

Name:

1-(2-chlorophenyl)-N,4-dimethyl[1,2,4]triazolo[4,3-a]quinoxaline-8-carboxamide

ChEMBL:

CHEMBL4169339

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).