BioLiP

PDB

BioLiP

PDB CCD ID:

A1E46

Number of entries in BioLiP:

Chemical formula:

C17 H17 F3 N4 O2

InChI:

InChI=1S/C17H17F3N4O2/c1-2-12(9-3-5-10(6-4-9)17(18,19)20)22-16(26)14-11-7-8-21-15(25)13(11)23-24-14/h3-6,12H,2,7-8H2,1H3,(H,21,25)(H,22,26)(H,23,24)/t12-/m0/s1

InChIKey:

ABWGCLJAERQLEF-LBPRGKRZSA-N

SMILES:

Software	SMILES
CACTVS 3.385	CC[CH](NC(=O)c1[nH]nc2C(=O)NCCc12)c3ccc(cc3)C(F)(F)F
CACTVS 3.385	CC[C@H](NC(=O)c1[nH]nc2C(=O)NCCc12)c3ccc(cc3)C(F)(F)F
OpenEye OEToolkits 2.0.7	CCC(c1ccc(cc1)C(F)(F)F)NC(=O)c2c3c(n[nH]2)C(=O)NCC3
OpenEye OEToolkits 2.0.7	CC[C@@H](c1ccc(cc1)C(F)(F)F)NC(=O)c2c3c(n[nH]2)C(=O)NCC3

Name:

7-oxidanylidene-~{N}-[(1~{S})-1-[4-(trifluoromethyl)phenyl]propyl]-2,4,5,6-tetrahydropyrazolo[3,4-c]pyridine-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).