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- ChemComp-GTU: N-[3-[(4R)-2-azanyl-4-prop-1-ynyl-5,6-dihydro-1,3-oxazin-4-yl]-4-... -

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Basic information

EntryDatabase: PDB chemical components / ID: GTU
NameName: 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

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Chemical information

Composition
Formula: C20H16FN5O2 / Number of atoms: 44 / Formula weight: 377.372 / Formal charge: 0
Others

7d2x

Type: non-polymer / PDB classification: HETAIN / Three letter code: GTU / Ideal coordinates details: Corina / Model coordinates PDB-ID: 7D2X
History
Create componentSep 24, 2020
Initial releaseMar 31, 2021
External linksUniChem / ChemSpider / PubChem / Wikipedia search / Google search

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Structure visualization

Structure viewerMolecule:
MolmilJmol/JSmol

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Details

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SMILES

CACTVS 3.385CC#C[C]1(CCOC(=N1)N)c2cc(NC(=O)c3ccc(cn3)C#N)ccc2F
OpenEye OEToolkits 2.0.7CC#CC1(CCOC(=N1)N)c2cc(ccc2F)NC(=O)c3ccc(cn3)C#N

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SMILES CANONICAL

CACTVS 3.385CC#C[C@]1(CCOC(=N1)N)c2cc(NC(=O)c3ccc(cn3)C#N)ccc2F
OpenEye OEToolkits 2.0.7CC#C[C@]1(CCOC(=N1)N)c2cc(ccc2F)NC(=O)c3ccc(cn3)C#N

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InChI

InChI 1.03InChI=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

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InChIKey

InChI 1.03DWCWSXLKLMTBSD-FQEVSTJZSA-N

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PDB entries

Showing all 1 items

PDB-7d2x:
Crystal Structure of BACE1 in complex with N-{3-[(4R)-2-amino-4-(prop-1-yn-1-yl)-5,6-dihydro-4H-1,3-oxazin-4-yl]-4-fluorophenyl}-5-cyanopyridine-2-carboxamide

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