BioLiP

PDB

BioLiP

PDB CCD ID:

A1BRI

Number of entries in BioLiP:

Chemical formula:

C15 H18 F3 N3 O3

InChI:

InChI=1S/C15H18F3N3O3/c16-15(17,18)9-24-12-6-2-1-5-11(12)20-14(23)21-7-3-4-10(8-21)13(19)22/h1-2,5-6,10H,3-4,7-9H2,(H2,19,22)(H,20,23)/t10-/m0/s1

InChIKey:

XHGBHCKDUHPBTE-JTQLQIEISA-N

SMILES:

Software	SMILES
ACDLabs 14.52	O=C(Nc1ccccc1OCC(F)(F)F)N1CCCC(C1)C(N)=O
OpenEye OEToolkits 3.1.0.0	c1ccc(c(c1)NC(=O)N2CCC[C@@H](C2)C(=O)N)OCC(F)(F)F
CACTVS 3.385	NC(=O)[C@H]1CCCN(C1)C(=O)Nc2ccccc2OCC(F)(F)F
OpenEye OEToolkits 3.1.0.0	c1ccc(c(c1)NC(=O)N2CCCC(C2)C(=O)N)OCC(F)(F)F
CACTVS 3.385	NC(=O)[CH]1CCCN(C1)C(=O)Nc2ccccc2OCC(F)(F)F

Name:

(3S)-N~1~-[2-(2,2,2-trifluoroethoxy)phenyl]piperidine-1,3-dicarboxamide

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).