BioLiP

PDB

BioLiP

PDB CCD ID:

A1BS7

Number of entries in BioLiP:

Chemical formula:

C15 H18 F3 N3 O3

InChI:

InChI=1S/C15H18F3N3O3/c1-24-12-5-4-10(15(16,17)18)7-11(12)20-14(23)21-6-2-3-9(8-21)13(19)22/h4-5,7,9H,2-3,6,8H2,1H3,(H2,19,22)(H,20,23)/t9-/m0/s1

InChIKey:

UHMSXUXAJDYIHG-VIFPVBQESA-N

SMILES:

Software	SMILES
CACTVS 3.385	COc1ccc(cc1NC(=O)N2CCC[C@@H](C2)C(N)=O)C(F)(F)F
CACTVS 3.385	COc1ccc(cc1NC(=O)N2CCC[CH](C2)C(N)=O)C(F)(F)F
OpenEye OEToolkits 3.1.0.0	COc1ccc(cc1NC(=O)N2CCC[C@@H](C2)C(=O)N)C(F)(F)F
OpenEye OEToolkits 3.1.0.0	COc1ccc(cc1NC(=O)N2CCCC(C2)C(=O)N)C(F)(F)F
ACDLabs 14.52	O=C(Nc1cc(ccc1OC)C(F)(F)F)N1CCCC(C1)C(N)=O

Name:

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