BioLiP

PDB

BioLiP

PDB CCD ID:

EP7

Number of entries in BioLiP:

Chemical formula:

C22 H22 Cl N5 O2

InChI:

InChI=1S/C22H22ClN5O2/c1-12(2)11-24-22(29)14-5-8-18-19(9-14)28-20(13(3)25-18)26-27-21(28)16-10-15(30-4)6-7-17(16)23/h5-10,12H,11H2,1-4H3,(H,24,29)

InChIKey:

FAIPSSKYXVXTPM-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.6	Cc1c2nnc(n2c3cc(ccc3n1)C(=O)NCC(C)C)c4cc(ccc4Cl)OC
CACTVS 3.385	COc1ccc(Cl)c(c1)c2nnc3n2c4cc(ccc4nc3C)C(=O)NCC(C)C
ACDLabs 12.01	c2c(ccc3nc(C)c4nnc(c1c(Cl)ccc(c1)OC)n4c23)C(NCC(C)C)=O

Name:

1-(2-chloro-5-methoxyphenyl)-4-methyl-N-(2-methylpropyl)[1,2,4]triazolo[4,3-a]quinoxaline-8-carboxamide

ChEMBL:

CHEMBL4161432

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).