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BioLiP

PDB CCD ID: GGO
Number of entries in BioLiP: 1
Chemical formula: C20 H19 F3 N2 O3
InChI: InChI=1S/C20H19F3N2O3/c21-14-8-16(23)15(22)6-12(14)13-7-20(26)25(9-17(13)24)4-3-11-1-2-18-19(5-11)28-10-27-18/h1-2,5-6,8,13,17H,3-4,7,9-10,24H2/t13-,17+/m1/s1
InChIKey: DIRIFWIKLRTNMB-DYVFJYSZSA-N
SMILES:
SoftwareSMILES
CACTVS 3.341N[CH]1CN(CCc2ccc3OCOc3c2)C(=O)C[CH]1c4cc(F)c(F)cc4F
OpenEye OEToolkits 1.5.0c1cc2c(cc1CCN3C[C@@H]([C@H](CC3=O)c4cc(c(cc4F)F)F)N)OCO2
ACDLabs 10.04Fc1cc(c(F)cc1F)C2CC(=O)N(CC2N)CCc3ccc4OCOc4c3
CACTVS 3.341N[C@H]1CN(CCc2ccc3OCOc3c2)C(=O)C[C@@H]1c4cc(F)c(F)cc4F
OpenEye OEToolkits 1.5.0c1cc2c(cc1CCN3CC(C(CC3=O)c4cc(c(cc4F)F)F)N)OCO2
Name:(4R,5R)-5-AMINO-1-[2-(1,3-BENZODIOXOL-5-YL)ETHYL]-4-(2,4,5-TRIFLUOROPHENYL)PIPERIDIN-2-ONE
ChEMBL: CHEMBL225210
DrugBank: DB07830
ZINC: ZINC000014958799
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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