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BioLiP

PDB CCD ID: GTU
Number of entries in BioLiP: 1
Chemical formula: C20 H16 F N5 O2
InChI: InChI=1S/C20H16FN5O2/c1-2-7-20(8-9-28-19(23)26-20)15-10-14(4-5-16(15)21)25-18(27)17-6-3-13(11-22)12-24-17/h3-6,10,12H,8-9H2,1H3,(H2,23,26)(H,25,27)/t20-/m0/s1
InChIKey: DWCWSXLKLMTBSD-FQEVSTJZSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7CC#CC1(CCOC(=N1)N)c2cc(ccc2F)NC(=O)c3ccc(cn3)C#N
OpenEye OEToolkits 2.0.7CC#C[C@]1(CCOC(=N1)N)c2cc(ccc2F)NC(=O)c3ccc(cn3)C#N
CACTVS 3.385CC#C[C]1(CCOC(=N1)N)c2cc(NC(=O)c3ccc(cn3)C#N)ccc2F
CACTVS 3.385CC#C[C@]1(CCOC(=N1)N)c2cc(NC(=O)c3ccc(cn3)C#N)ccc2F
Name:N-[3-[(4R)-2-azanyl-4-prop-1-ynyl-5,6-dihydro-1,3-oxazin-4-yl]-4-fluoranyl-phenyl]-5-cyano-pyridine-2-carboxamide
ChEMBL: CHEMBL4852444
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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