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BioLiP

PDB CCD ID: EBE
Number of entries in BioLiP: 3
Chemical formula: C19 H16 F N3 O2
InChI: InChI=1S/C19H16FN3O2/c1-12-21-10-15(11-22-12)13-6-8-14(9-7-13)18(19(24)23-25)16-4-2-3-5-17(16)20/h2-11,18,25H,1H3,(H,23,24)/t18-/m0/s1
InChIKey: SFXMVIQZYOMYOF-SFHVURJKSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385Cc1ncc(cn1)c2ccc(cc2)[C@H](C(=O)NO)c3ccccc3F
OpenEye OEToolkits 2.0.6Cc1ncc(cn1)c2ccc(cc2)[C@@H](c3ccccc3F)C(=O)NO
OpenEye OEToolkits 2.0.6Cc1ncc(cn1)c2ccc(cc2)C(c3ccccc3F)C(=O)NO
CACTVS 3.385Cc1ncc(cn1)c2ccc(cc2)[CH](C(=O)NO)c3ccccc3F
Name:(2~{S})-2-(2-fluorophenyl)-2-[4-(2-methylpyrimidin-5-yl)phenyl]-~{N}-oxidanyl-ethanamide
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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