BioLiP

PDB

BioLiP

PDB CCD ID:

A1H4E

Number of entries in BioLiP:

Chemical formula:

C16 H22 F3 N3 O2

InChI:

InChI=1S/C16H22F3N3O2/c1-11-10-24-7-6-21(11)12-8-14(20-15(23)9-12)22-5-3-2-4-13(22)16(17,18)19/h9,11,13H,2-8,10H2,1H3/t11-,13-/m1/s1

InChIKey:

OTYQZXVFPRVZKW-DGCLKSJQSA-N

SMILES:

Software	SMILES
CACTVS 3.385	C[CH]1COCCN1C2=CC(=O)N=C(C2)N3CCCC[CH]3C(F)(F)F
CACTVS 3.385 OpenEye OEToolkits 2.0.7	C[C@@H]1COCCN1C2=CC(=O)N=C(C2)N3CCCC[C@@H]3C(F)(F)F
OpenEye OEToolkits 2.0.7	CC1COCCN1C2=CC(=O)N=C(C2)N3CCCCC3C(F)(F)F

Name:

4-[(3R)-3-methylmorpholin-4-yl]-2-[(2R)-2-(trifluoromethyl)piperidin-1-yl]-3H-pyridin-6-one

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).