BioLiP

PDB

BioLiP

PDB CCD ID:

YJU

Number of entries in BioLiP:

Chemical formula:

C24 H27 F3 N4 O3

InChI:

InChI=1S/C24H27F3N4O3/c1-23(2,34)17-11-19-15(12-31(30-19)16-8-6-14(13-32)7-9-16)10-20(17)29-22(33)18-4-3-5-21(28-18)24(25,26)27/h3-5,10-12,14,16,32,34H,6-9,13H2,1-2H3,(H,29,33)/t14-,16-

InChIKey:

JQMIRXOVVPAXPB-KOMQPUFPSA-N

SMILES:

Software	SMILES
CACTVS 3.385	CC(C)(O)c1cc2nn(cc2cc1NC(=O)c3cccc(n3)C(F)(F)F)[C@H]4CC[C@H](CO)CC4
ACDLabs 12.01	FC(F)(F)c1cccc(n1)C(=O)Nc1cc2cn(nc2cc1C(C)(C)O)C1CCC(CO)CC1
CACTVS 3.385	CC(C)(O)c1cc2nn(cc2cc1NC(=O)c3cccc(n3)C(F)(F)F)[CH]4CC[CH](CO)CC4
OpenEye OEToolkits 2.0.7	CC(C)(c1cc2c(cc1NC(=O)c3cccc(n3)C(F)(F)F)cn(n2)C4CCC(CC4)CO)O

Name:

N-{2-[(1r,4r)-4-(hydroxymethyl)cyclohexyl]-6-(2-hydroxypropan-2-yl)-2H-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).