BioLiP

PDB

BioLiP

PDB CCD ID:

H0O

Number of entries in BioLiP:

Chemical formula:

C22 H23 N5 O

InChI:

InChI=1S/C22H23N5O/c1-5-20(28)24-16-7-9-17(10-8-16)27-15(4)22(14(3)26-27)21-13(2)6-11-19-18(21)12-23-25-19/h6-12H,5H2,1-4H3,(H,23,25)(H,24,28)

InChIKey:

QQALNIZCKVOIBC-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	CCC(=O)Nc1ccc(cc1)n2nc(C)c(c2C)c3c(C)ccc4n[nH]cc34
OpenEye OEToolkits 2.0.7	CCC(=O)Nc1ccc(cc1)n2c(c(c(n2)C)c3c(ccc4c3c[nH]n4)C)C

Name:

~{N}-[4-[3,5-dimethyl-4-(5-methyl-2~{H}-indazol-4-yl)pyrazol-1-yl]phenyl]propanamide

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).