BioLiP

PDB

BioLiP

PDB CCD ID:

A1A6M

Number of entries in BioLiP:

Chemical formula:

C21 H21 N5 O2

InChI:

InChI=1S/C21H21N5O2/c1-12-6-5-7-13(2)19(12)23-21(27)16-8-15-17(9-18(16)28-4)24-25-20(15)14-10-22-26(3)11-14/h5-11H,1-4H3,(H,23,27)(H,24,25)

InChIKey:

FPFXIZOOXNNWKA-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	COc1cc2[nH]nc(c3cnn(C)c3)c2cc1C(=O)Nc4c(C)cccc4C
ACDLabs 14.52	Cc1cccc(C)c1NC(=O)c1cc2c(cc1OC)[NH]nc2c1cn(C)nc1
OpenEye OEToolkits 2.0.7	Cc1cccc(c1NC(=O)c2cc3c(cc2OC)[nH]nc3c4cnn(c4)C)C

Name:

(3P)-N-(2,6-dimethylphenyl)-6-methoxy-3-(1-methyl-1H-pyrazol-4-yl)-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).