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BioLiP

PDB CCD ID: OTF
Number of entries in BioLiP: 2
Chemical formula: C20 H15 F2 N3 O2
InChI: InChI=1S/C20H15F2N3O2/c21-15-10-23-18(24-11-15)14-8-6-13(7-9-14)17-16(12-4-2-1-3-5-12)20(17,22)19(26)25-27/h1-11,16-17,27H,(H,25,26)/t16-,17-,20+/m1/s1
InChIKey: MREATSZIGJDNKB-HLIPFELVSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.7.6c1ccc(cc1)C2C(C2(C(=O)NO)F)c3ccc(cc3)c4ncc(cn4)F
CACTVS 3.385ONC(=O)[C]1(F)[CH]([CH]1c2ccc(cc2)c3ncc(F)cn3)c4ccccc4
OpenEye OEToolkits 1.7.6c1ccc(cc1)[C@@H]2[C@H]([C@@]2(C(=O)NO)F)c3ccc(cc3)c4ncc(cn4)F
CACTVS 3.385ONC(=O)[C@]1(F)[C@@H]([C@H]1c2ccc(cc2)c3ncc(F)cn3)c4ccccc4
Name:(1S,2S,3S)-1-fluoranyl-2-[4-(5-fluoranylpyrimidin-2-yl)phenyl]-N-oxidanyl-3-phenyl-cyclopropane-1-carboxamide
ChEMBL: CHEMBL3793392
ZINC: ZINC000211282525
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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