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- ChemComp-1W0: (3aS,7aR)-7a-[3-(pyrimidin-5-yl)phenyl]-3a,6,7,7a-tetrahydro-4H-p... -

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Basic information

EntryDatabase: PDB chemical components / ID: 1W0
NameName: (3aS,7aR)-7a-[3-(pyrimidin-5-yl)phenyl]-3a,6,7,7a-tetrahydro-4H-pyrano[4,3-d][1,3]oxazol-2-amine

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Chemical information

Composition
Formula: C16H16N4O2 / Number of atoms: 38 / Formula weight: 296.324 / Formal charge: 0
Others

4l7g

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 1W0 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4L7G
History
Create componentJun 25, 2013
Initial releaseSep 18, 2013
External linksUniChem / ChemSpider / Nikkaji / PubChem / ZINC / Wikipedia search / Google search

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Structure visualization

Structure viewerMolecule:
MolmilJmol/JSmol

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Details

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SMILES

ACDLabs 12.01N1=C(OC4C1(c3cccc(c2cncnc2)c3)CCOC4)N
CACTVS 3.385NC1=N[C]2(CCOC[CH]2O1)c3cccc(c3)c4cncnc4
OpenEye OEToolkits 1.7.6c1cc(cc(c1)C23CCOCC2OC(=N3)N)c4cncnc4

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SMILES CANONICAL

CACTVS 3.385NC1=N[C@]2(CCOC[C@H]2O1)c3cccc(c3)c4cncnc4
OpenEye OEToolkits 1.7.6c1cc(cc(c1)[C@]23CCOC[C@H]2OC(=N3)N)c4cncnc4

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InChI

InChI 1.03InChI=1S/C16H16N4O2/c17-15-20-16(4-5-21-9-14(16)22-15)13-3-1-2-11(6-13)12-7-18-10-19-8-12/h1-3,6-8,10,14H,4-5,9H2,(H2,17,20)/t14-,16-/m1/s1

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InChIKey

InChI 1.03QBOAOWFKBWILHE-GDBMZVCRSA-N

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SYSTEMATIC NAME

ACDLabs 12.01(3aS,7aR)-7a-[3-(pyrimidin-5-yl)phenyl]-3a,6,7,7a-tetrahydro-4H-pyrano[4,3-d][1,3]oxazol-2-amine
OpenEye OEToolkits 1.7.6(3aS,7aR)-7a-(3-pyrimidin-5-ylphenyl)-3a,4,6,7-tetrahydropyrano[4,3-d][1,3]oxazol-2-amine

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PDB entries

Showing all 1 items

PDB-4l7g:
Diethylaminosulfur Trifluoride-Mediated Intramolecular Cyclization of 2-hydroxy-benzylureas to Fused Bicyclic Aminooxazoline Compounds and Evaluation of Their Biochemical Activity Against Beta-Secretase-1 (BACE1)

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