BioLiP

PDB

BioLiP

PDB CCD ID:

A1IKG

Number of entries in BioLiP:

Chemical formula:

C22 H18 F3 N O4

InChI:

InChI=1S/C22H18F3NO4/c1-13-20(21(27)18-12-28-11-10-19(18)26-13)14-2-4-15(5-3-14)29-16-6-8-17(9-7-16)30-22(23,24)25/h2-9,20H,10-12H2,1H3/t20-/m0/s1

InChIKey:

KAKRHIRXYVSXMS-FQEVSTJZSA-N

SMILES:

Software	SMILES
CACTVS 3.385	CC1=NC2=C(COCC2)C(=O)[C@@H]1c3ccc(Oc4ccc(OC(F)(F)F)cc4)cc3
OpenEye OEToolkits 2.0.7	CC1=NC2=C(COCC2)C(=O)C1c3ccc(cc3)Oc4ccc(cc4)OC(F)(F)F
CACTVS 3.385	CC1=NC2=C(COCC2)C(=O)[CH]1c3ccc(Oc4ccc(OC(F)(F)F)cc4)cc3

Name:

2-methyl-3-(4-(4-(trifluoromethoxy)phenoxy)phenyl)-1,5,7,8-tetrahydro-4H-pyrano[4,3-b]pyridin-4-one;
2-methyl-3-[4-[4-(trifluoromethyloxy)phenoxy]phenyl]-3,5,7,8-tetrahydropyrano[4,3-b]pyridin-4-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).