BioLiP

PDB

BioLiP

PDB CCD ID:

6LK

Number of entries in BioLiP:

Chemical formula:

C16 H15 Cl N4 O4 S

InChI:

InChI=1S/C16H15ClN4O4S/c1-9-12-6-10(15(22)20-26(3,23)24)4-5-14(12)21(19-9)11-7-13(17)16(25-2)18-8-11/h4-8H,1-3H3,(H,20,22)

InChIKey:

SOMKDSWCLVBQLT-UHFFFAOYSA-N

SMILES:

Software	SMILES
ACDLabs 12.01	c1c(cc(Cl)c(OC)n1)n2nc(C)c3cc(ccc23)C(NS(C)(=O)=O)=O
OpenEye OEToolkits 2.0.4	Cc1c2cc(ccc2n(n1)c3cc(c(nc3)OC)Cl)C(=O)NS(=O)(=O)C
CACTVS 3.385	COc1ncc(cc1Cl)n2nc(C)c3cc(ccc23)C(=O)N[S](C)(=O)=O

Name:

1-(5-chloro-6-methoxypyridin-3-yl)-3-methyl-N-(methylsulfonyl)-1H-indazole-5-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).