BioLiP

PDB

BioLiP

PDB CCD ID:

OPU

Number of entries in BioLiP:

Chemical formula:

C17 H15 Cl N4 O2

InChI:

InChI=1S/C17H15ClN4O2/c1-10-4-6-22-9-19-21-16(22)15(10)20-17(23)12-5-7-24-14-3-2-11(18)8-13(12)14/h2-4,6,8-9,12H,5,7H2,1H3,(H,20,23)/t12-/m1/s1

InChIKey:

AFDLQIMJQFTLQM-GFCCVEGCSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	Cc1ccn2cnnc2c1NC(=O)C3CCOc4c3cc(cc4)Cl
CACTVS 3.385	Cc1ccn2cnnc2c1NC(=O)[CH]3CCOc4ccc(Cl)cc34
CACTVS 3.385	Cc1ccn2cnnc2c1NC(=O)[C@@H]3CCOc4ccc(Cl)cc34
OpenEye OEToolkits 2.0.7	Cc1ccn2cnnc2c1NC(=O)[C@@H]3CCOc4c3cc(cc4)Cl
ACDLabs 12.01	Cc1ccn2cnnc2c1NC(=O)C1CCOc2ccc(Cl)cc21

Name:

(4R)-6-chloro-N-[(4S)-7-methyl[1,2,4]triazolo[4,3-a]pyridin-8-yl]-3,4-dihydro-2H-1-benzopyran-4-carboxamide

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).