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BioLiP

PDB CCD ID: 1HO
Number of entries in BioLiP: 1
Chemical formula: C18 H13 F4 N5 O2
InChI: InChI=1S/C18H13F4N5O2/c19-8-17(18(21,22)9-29-16(24)27-17)12-5-11(2-3-13(12)20)26-15(28)14-4-1-10(6-23)7-25-14/h1-5,7H,8-9H2,(H2,24,27)(H,26,28)/t17-/m1/s1
InChIKey: OIFTUNMTFHXWBX-QGZVFWFLSA-N
SMILES:
SoftwareSMILES
ACDLabs 12.01FC1(F)C(N=C(OC1)N)(c3cc(NC(=O)c2ncc(C#N)cc2)ccc3F)CF
CACTVS 3.370NC1=N[C](CF)(c2cc(NC(=O)c3ccc(cn3)C#N)ccc2F)C(F)(F)CO1
CACTVS 3.370NC1=N[C@](CF)(c2cc(NC(=O)c3ccc(cn3)C#N)ccc2F)C(F)(F)CO1
OpenEye OEToolkits 1.7.6c1cc(c(cc1NC(=O)c2ccc(cn2)C#N)C3(C(COC(=N3)N)(F)F)CF)F
OpenEye OEToolkits 1.7.6c1cc(c(cc1NC(=O)c2ccc(cn2)C#N)[C@@]3(C(COC(=N3)N)(F)F)CF)F
Name:N-{3-[(4S)-2-amino-5,5-difluoro-4-(fluoromethyl)-5,6-dihydro-4H-1,3-oxazin-4-yl]-4-fluorophenyl}-5-cyanopyridine-2-carboxamide
ChEMBL: CHEMBL2347190
ZINC: ZINC000095601495
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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