BioLiP

PDB

BioLiP

PDB CCD ID:

O0H

Number of entries in BioLiP:

Chemical formula:

C23 H25 F3 N6 O3

InChI:

InChI=1S/C23H25F3N6O3/c1-3-35-19-12-17-15(13-32(29-17)14-21(33)31-9-7-30(2)8-10-31)11-18(19)28-22(34)16-5-4-6-20(27-16)23(24,25)26/h4-6,11-13H,3,7-10,14H2,1-2H3,(H,28,34)

InChIKey:

AIMNCVIDWQOVPW-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 3.1.0.0	CCOc1cc2c(cc1NC(=O)c3cccc(n3)C(F)(F)F)cn(n2)CC(=O)N4CCN(CC4)C
CACTVS 3.385	CCOc1cc2nn(CC(=O)N3CCN(C)CC3)cc2cc1NC(=O)c4cccc(n4)C(F)(F)F

Name:

~{N}-[6-ethoxy-2-[2-(4-methylpiperazin-1-yl)-2-oxidanylidene-ethyl]indazol-5-yl]-6-(trifluoromethyl)pyridine-2-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).