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BioLiP

PDB CCD ID: A1IKG
Number of entries in BioLiP: 1
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:
SoftwareSMILES
CACTVS 3.385CC1=NC2=C(COCC2)C(=O)[C@@H]1c3ccc(Oc4ccc(OC(F)(F)F)cc4)cc3
OpenEye OEToolkits 2.0.7CC1=NC2=C(COCC2)C(=O)C1c3ccc(cc3)Oc4ccc(cc4)OC(F)(F)F
CACTVS 3.385CC1=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, Peter L 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).

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