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- ChemComp-UX0: (1S,2R,3R,5R)-3-(HYDROXYMETHYL)-5-((5-METHOXYQUINAZOLIN-4-YL)AMIN... -

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Basic information

EntryDatabase: PDB chemical components / ID: UX0
NameName: (1S,2R,3R,5R)-3-(hydroxymethyl)-5-((5-methoxyquinazolin-4-yl)amino)cyclopentane-1,2-diol

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Chemical information

Composition
Formula: C15H19N3O4 / Number of atoms: 41 / Formula weight: 305.329 / Formal charge: 0
Others

5aqu

Type: non-polymer / PDB classification: HETAIN / Three letter code: UX0 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5AQU
History
Create componentSep 22, 2015
Initial releaseOct 5, 2016
External linksUniChem / ChemSpider / 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 3.385COc1cccc2ncnc(N[CH]3C[CH](CO)[CH](O)[CH]3O)c12
OpenEye OEToolkits 1.7.6COc1cccc2c1c(ncn2)NC3CC(C(C3O)O)CO

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SMILES CANONICAL

CACTVS 3.385COc1cccc2ncnc(N[C@@H]3C[C@H](CO)[C@@H](O)[C@H]3O)c12
OpenEye OEToolkits 1.7.6COc1cccc2c1c(ncn2)N[C@@H]3C[C@@H]([C@H]([C@H]3O)O)CO

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InChI

InChI 1.03InChI=1S/C15H19N3O4/c1-22-11-4-2-3-9-12(11)15(17-7-16-9)18-10-5-8(6-19)13(20)14(10)21/h2-4,7-8,10,13-14,19-21H,5-6H2,1H3,(H,16,17,18)/t8-,10-,13-,14+/m1/s1

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InChIKey

InChI 1.03VWYRWNYOVVVFRV-NKBRHBOISA-N

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SYSTEMATIC NAME

OpenEye OEToolkits 1.7.6(1S,2R,3R,5R)-3-(hydroxymethyl)-5-[(5-methoxyquinazolin-4-yl)amino]cyclopentane-1,2-diol

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PDB entries

Showing all 1 items

PDB-5aqu:
Fragment-based screening of HSP70 sheds light on the functional role of ATP-binding site residues

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