BioLiP

PDB

BioLiP

PDB CCD ID:

A1B30

Number of entries in BioLiP:

Chemical formula:

C16 H20 F3 N3 O3

InChI:

InChI=1S/C16H20F3N3O3/c1-21(15(24)22-7-3-4-10(9-22)14(20)23)12-8-11(16(17,18)19)5-6-13(12)25-2/h5-6,8,10H,3-4,7,9H2,1-2H3,(H2,20,23)/t10-/m0/s1

InChIKey:

OWHZNNVHZNXEAS-JTQLQIEISA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 3.1.0.0	CN(c1cc(ccc1OC)C(F)(F)F)C(=O)N2CCCC(C2)C(=O)N
CACTVS 3.385	COc1ccc(cc1N(C)C(=O)N2CCC[CH](C2)C(N)=O)C(F)(F)F
OpenEye OEToolkits 3.1.0.0	CN(c1cc(ccc1OC)C(F)(F)F)C(=O)N2CCC[C@@H](C2)C(=O)N
CACTVS 3.385	COc1ccc(cc1N(C)C(=O)N2CCC[C@@H](C2)C(N)=O)C(F)(F)F
ACDLabs 14.52	O=C(N(C)c1cc(ccc1OC)C(F)(F)F)N1CCCC(C1)C(N)=O

Name:

(3S)-N~1~-[2-methoxy-5-(trifluoromethyl)phenyl]-N~1~-methylpiperidine-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).