BioLiP

PDB

BioLiP

PDB CCD ID:

A1BPW

Number of entries in BioLiP:

Chemical formula:

C14 H16 F3 N3 O2

InChI:

InChI=1S/C14H16F3N3O2/c15-14(16,17)12-9(3-1-5-19-12)7-11(21)20-6-2-4-10(8-20)13(18)22/h1,3,5,10H,2,4,6-8H2,(H2,18,22)/t10-/m0/s1

InChIKey:

JGDJTUIKIOFGTA-JTQLQIEISA-N

SMILES:

Software	SMILES
CACTVS 3.385	NC(=O)[C@H]1CCCN(C1)C(=O)Cc2cccnc2C(F)(F)F
OpenEye OEToolkits 3.1.0.0	c1cc(c(nc1)C(F)(F)F)CC(=O)N2CCCC(C2)C(=O)N
CACTVS 3.385	NC(=O)[CH]1CCCN(C1)C(=O)Cc2cccnc2C(F)(F)F
OpenEye OEToolkits 3.1.0.0	c1cc(c(nc1)C(F)(F)F)CC(=O)N2CCC[C@@H](C2)C(=O)N
ACDLabs 14.52	O=C(Cc1cccnc1C(F)(F)F)N1CCCC(C1)C(N)=O

Name:

(3S)-1-{[2-(trifluoromethyl)pyridin-3-yl]acetyl}piperidine-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).