BioLiP

PDB

BioLiP

PDB CCD ID:

A1CEM

Number of entries in BioLiP:

Chemical formula:

C18 H18 F3 N3 O3

InChI:

InChI=1S/C18H18F3N3O3/c19-18(20,21)15-13(9-14(16(22)25)17(26)23-15)12-3-1-11(2-4-12)10-24-5-7-27-8-6-24/h1-4,9H,5-8,10H2,(H2,22,25)(H,23,26)

InChIKey:

GWUOZGGTMJELQQ-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	NC(=O)C1=CC(=C(NC1=O)C(F)(F)F)c2ccc(CN3CCOCC3)cc2
ACDLabs 14.52	NC(=O)C1=CC(=C(NC1=O)C(F)(F)F)c1ccc(cc1)CN1CCOCC1
OpenEye OEToolkits 3.1.0.0	c1cc(ccc1CN2CCOCC2)C3=C(NC(=O)C(=C3)C(=O)N)C(F)(F)F

Name:

5-{4-[(morpholin-4-yl)methyl]phenyl}-2-oxo-6-(trifluoromethyl)-1,2-dihydropyridine-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).