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BioLiP

PDB CCD ID: KEE
Number of entries in BioLiP: 4
Chemical formula: C19 H16 N2 O3
InChI: InChI=1S/C19H16N2O3/c22-19(21-23)18-16(13-4-2-1-3-5-13)17(18)14-8-6-12(7-9-14)15-10-20-11-24-15/h1-11,16-18,23H,(H,21,22)/t16-,17-,18-/m1/s1
InChIKey: PYWCXCBMYMFPTR-KZNAEPCWSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385ONC(=O)[CH]1[CH]([CH]1c2ccc(cc2)c3ocnc3)c4ccccc4
OpenEye OEToolkits 1.9.2c1ccc(cc1)[C@@H]2[C@H]([C@@H]2C(=O)NO)c3ccc(cc3)c4cnco4
CACTVS 3.385ONC(=O)[C@@H]1[C@@H]([C@H]1c2ccc(cc2)c3ocnc3)c4ccccc4
ACDLabs 12.01O=C(NO)C4C(c1ccccc1)C4c3ccc(c2ocnc2)cc3
OpenEye OEToolkits 1.9.2c1ccc(cc1)C2C(C2C(=O)NO)c3ccc(cc3)c4cnco4
Name:(1R,2R,3R)-2-[4-(1,3-oxazol-5-yl)phenyl]-N-oxidanyl-3-phenyl-cyclopropane-1-carboxamide
ChEMBL: CHEMBL3110021
ZINC: ZINC000095920825
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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