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BioLiP

PDB CCD ID: 1H6
Number of entries in BioLiP: 1
Chemical formula: C18 H15 F2 N5 O2
InChI: InChI=1S/C18H15F2N5O2/c1-18(15(20)9-27-17(22)25-18)12-6-11(3-4-13(12)19)24-16(26)14-5-2-10(7-21)8-23-14/h2-6,8,15H,9H2,1H3,(H2,22,25)(H,24,26)/t15-,18-/m1/s1
InChIKey: ALKHFUPBQSAGMS-CRAIPNDOSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.7.6CC1(C(COC(=N1)N)F)c2cc(ccc2F)NC(=O)c3ccc(cn3)C#N
CACTVS 3.370C[C]1(N=C(N)OC[CH]1F)c2cc(NC(=O)c3ccc(cn3)C#N)ccc2F
ACDLabs 12.01FC1C(N=C(OC1)N)(c3cc(NC(=O)c2ncc(C#N)cc2)ccc3F)C
CACTVS 3.370C[C@@]1(N=C(N)OC[C@H]1F)c2cc(NC(=O)c3ccc(cn3)C#N)ccc2F
OpenEye OEToolkits 1.7.6C[C@]1([C@@H](COC(=N1)N)F)c2cc(ccc2F)NC(=O)c3ccc(cn3)C#N
Name:N-{3-[(4R,5S)-2-amino-5-fluoro-4-methyl-5,6-dihydro-4H-1,3-oxazin-4-yl]-4-fluorophenyl}-5-cyanopyridine-2-carboxamide
ChEMBL: CHEMBL2347205
ZINC: ZINC000095601492
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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