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BioLiP

PDB CCD ID: 1HM
Number of entries in BioLiP: 1
Chemical formula: C19 H14 F5 N5 O2
InChI: InChI=1S/C19H14F5N5O2/c20-9-18(6-15(19(22,23)24)31-17(26)29-18)12-5-11(2-3-13(12)21)28-16(30)14-4-1-10(7-25)8-27-14/h1-5,8,15H,6,9H2,(H2,26,29)(H,28,30)/t15-,18+/m0/s1
InChIKey: QCMXWFUAVCHHIA-MAUKXSAKSA-N
SMILES:
SoftwareSMILES
ACDLabs 12.01FC(F)(F)C3OC(=NC(c2cc(NC(=O)c1ncc(C#N)cc1)ccc2F)(CF)C3)N
OpenEye OEToolkits 1.7.6c1cc(c(cc1NC(=O)c2ccc(cn2)C#N)C3(CC(OC(=N3)N)C(F)(F)F)CF)F
OpenEye OEToolkits 1.7.6c1cc(c(cc1NC(=O)c2ccc(cn2)C#N)[C@@]3(C[C@H](OC(=N3)N)C(F)(F)F)CF)F
CACTVS 3.370NC1=N[C](CF)(C[CH](O1)C(F)(F)F)c2cc(NC(=O)c3ccc(cn3)C#N)ccc2F
CACTVS 3.370NC1=N[C@@](CF)(C[C@H](O1)C(F)(F)F)c2cc(NC(=O)c3ccc(cn3)C#N)ccc2F
Name:N-{3-[(4S,6S)-2-amino-4-(fluoromethyl)-6-(trifluoromethyl)-5,6-dihydro-4H-1,3-oxazin-4-yl]-4-fluorophenyl}-5-cyanopyridine-2-carboxamide
ChEMBL: CHEMBL2347187
ZINC: ZINC000095602098
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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