BioLiP

PDB

BioLiP

PDB CCD ID:

A1ASI

Number of entries in BioLiP:

Chemical formula:

C21 H15 Cl3 N4 O

InChI:

InChI=1S/C21H15Cl3N4O/c1-27-12-14-5-15(23)8-19(21(14)26-27)13-3-2-4-17(6-13)28(20(29)9-22)18-7-16(24)10-25-11-18/h2-8,10-12H,9H2,1H3

InChIKey:

KMKZQJGRAWPDKO-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	Cn1cc2cc(Cl)cc(c3cccc(c3)N(C(=O)CCl)c4cncc(Cl)c4)c2n1
OpenEye OEToolkits 2.0.7	Cn1cc2cc(cc(c2n1)c3cccc(c3)N(c4cc(cnc4)Cl)C(=O)CCl)Cl
ACDLabs 12.01	Clc1cc(cnc1)N(C(=O)CCl)c1cccc(c1)c1cc(Cl)cc2cn(C)nc12

Name:

2-chloro-N-[(3P)-3-(5-chloro-2-methyl-2H-indazol-7-yl)phenyl]-N-(5-chloropyridin-3-yl)acetamide

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).