BioLiP

PDB

BioLiP

PDB CCD ID:

A1JDR

Number of entries in BioLiP:

Chemical formula:

C25 H30 N6 O3

InChI:

InChI=1S/C25H30N6O3/c1-16-12-18(6-9-26-16)31-10-7-20(29-31)23(32)27-22-13-17-15-30(11-8-24(2,3)33)28-21(17)14-19(22)25(4,5)34/h6-7,9-10,12-15,33-34H,8,11H2,1-5H3,(H,27,32)

InChIKey:

UEHXLNPSBLCBAQ-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	Cc1cc(ccn1)n2ccc(n2)C(=O)Nc3cc4cn(nc4cc3C(C)(C)O)CCC(C)(C)O
CACTVS 3.385	Cc1cc(ccn1)n2ccc(n2)C(=O)Nc3cc4cn(CCC(C)(C)O)nc4cc3C(C)(C)O

Name:

~{N}-[2-(3-methyl-3-oxidanyl-butyl)-6-(2-oxidanylpropan-2-yl)indazol-5-yl]-1-(2-methylpyridin-4-yl)pyrazole-3-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).