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BioLiP

PDB CCD ID: SAG
Number of entries in BioLiP: 2
Chemical formula: C17 H17 F N2 O2
InChI: InChI=1S/C17H17FN2O2/c1-12(17(19)21)20-10-13-5-7-16(8-6-13)22-11-14-3-2-4-15(18)9-14/h2-10,12H,11H2,1H3,(H2,19,21)/b20-10+/t12-/m0/s1
InChIKey: RJJDIVMWGWHPFE-QDBSGRMGSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.5.0CC(C(=O)N)N=Cc1ccc(cc1)OCc2cccc(c2)F
OpenEye OEToolkits 1.5.0C[C@@H](C(=O)N)/N=C/c1ccc(cc1)OCc2cccc(c2)F
ACDLabs 10.04O=C(N)C(/N=C/c2ccc(OCc1cccc(F)c1)cc2)C
CACTVS 3.341C[C@H](N=Cc1ccc(OCc2cccc(F)c2)cc1)C(N)=O
CACTVS 3.341C[CH](N=Cc1ccc(OCc2cccc(F)c2)cc1)C(N)=O
Name:(S)-(+)-2-[4-(FLUOROBENZYLOXY-BENZYLAMINO)PROPIONAMIDE];
SAFINAMIDE
DrugBank: DB08516
ZINC: ZINC000034883237
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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