BioLiP

PDB

BioLiP

PDB CCD ID:

JT9

Number of entries in BioLiP:

Chemical formula:

C17 H13 Cl2 N5 O

InChI:

InChI=1S/C17H13Cl2N5O/c1-9-10(18)8-11(19)16-22-15(23-24(9)16)7-6-14-17(25)21-13-5-3-2-4-12(13)20-14/h2-5,8H,6-7H2,1H3,(H,21,25)

InChIKey:

BHMHFOGVMVOAOR-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	Cc1n2nc(CCC3=Nc4ccccc4NC3=O)nc2c(Cl)cc1Cl
OpenEye OEToolkits 2.0.7	Cc1c(cc(c2n1nc(n2)CCC3=Nc4ccccc4NC3=O)Cl)Cl
ACDLabs 12.01	O=C1Nc2ccccc2N=C1CCc1nc2c(Cl)cc(Cl)c(C)n2n1

Name:

3-{2-[(4S)-6,8-dichloro-5-methyl[1,2,4]triazolo[1,5-a]pyridin-2-yl]ethyl}quinoxalin-2(1H)-one

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).