BioLiP

PDB

BioLiP

PDB CCD ID:

FS9

Number of entries in BioLiP:

Chemical formula:

C18 H17 F3 N6 O

InChI:

InChI=1S/C18H17F3N6O/c19-18(20,21)12-2-1-3-13(8-12)26-17(28)11-4-6-27(7-5-11)16-14-15(23-9-22-14)24-10-25-16/h1-3,8-11H,4-7H2,(H,26,28)(H,22,23,24,25)

InChIKey:

RSRHDIYCQIWTON-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	FC(F)(F)c1cccc(NC(=O)C2CCN(CC2)c3ncnc4[nH]cnc34)c1
ACDLabs 12.01	FC(F)(F)c1cc(ccc1)NC(=O)C4CCN(c3ncnc2c3ncn2)CC4
OpenEye OEToolkits 1.7.6	c1cc(cc(c1)NC(=O)C2CCN(CC2)c3c4c([nH]cn4)ncn3)C(F)(F)F

Name:

1-(9H-purin-6-yl)-N-[3-(trifluoromethyl)phenyl]piperidine-4-carboxamide

ZINC:

ZINC000009059591

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).