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BioLiP

PDB CCD ID: 0OQ
Number of entries in BioLiP: 1
Chemical formula: C19 H17 F3 N2 O2
InChI: InChI=1S/C19H17F3N2O2/c20-19(21,22)15-6-4-13(5-7-15)18(26)23-9-12-8-14(11-23)16-2-1-3-17(25)24(16)10-12/h1-7,12,14H,8-11H2/t12-,14+/m0/s1
InChIKey: FENJYCPCZAMGTO-GXTWGEPZSA-N
SMILES:
SoftwareSMILES
ACDLabs 12.01FC(F)(F)c1ccc(cc1)C(=O)N4CC3CN2C(=O)C=CC=C2C(C3)C4
OpenEye OEToolkits 1.7.6c1cc(ccc1C(=O)N2CC3CC(C2)C4=CC=CC(=O)N4C3)C(F)(F)F
OpenEye OEToolkits 1.7.6c1cc(ccc1C(=O)N2C[C@@H]3C[C@H](C2)C4=CC=CC(=O)N4C3)C(F)(F)F
CACTVS 3.370FC(F)(F)c1ccc(cc1)C(=O)N2C[CH]3C[CH](C2)C4=CC=CC(=O)N4C3
CACTVS 3.370FC(F)(F)c1ccc(cc1)C(=O)N2C[C@@H]3C[C@H](C2)C4=CC=CC(=O)N4C3
Name:(1R,5S)-3-[4-(trifluoromethyl)benzoyl]-1,2,3,4,5,6-hexahydro-8H-1,5-methanopyrido[1,2-a][1,5]diazocin-8-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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