BioLiP

PDB

BioLiP

PDB CCD ID:

A1B2H

Number of entries in BioLiP:

Chemical formula:

C15 H17 F3 N2 O2

InChI:

InChI=1S/C15H17F3N2O2/c16-15(17,18)12-6-2-1-4-10(12)8-13(21)20-7-3-5-11(9-20)14(19)22/h1-2,4,6,11H,3,5,7-9H2,(H2,19,22)/t11-/m0/s1

InChIKey:

QPXHUQPZPULEMO-NSHDSACASA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 3.1.0.0	c1ccc(c(c1)CC(=O)N2CCC[C@@H](C2)C(=O)N)C(F)(F)F
CACTVS 3.385	NC(=O)[C@H]1CCCN(C1)C(=O)Cc2ccccc2C(F)(F)F
OpenEye OEToolkits 3.1.0.0	c1ccc(c(c1)CC(=O)N2CCCC(C2)C(=O)N)C(F)(F)F
ACDLabs 14.52	O=C(Cc1ccccc1C(F)(F)F)N1CCCC(C1)C(N)=O
CACTVS 3.385	NC(=O)[CH]1CCCN(C1)C(=O)Cc2ccccc2C(F)(F)F

Name:

(3S)-1-{[2-(trifluoromethyl)phenyl]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).