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- ChemComp-X0T: 7-[(2S)-2,3-DIHYDROXYPROPYL]-1,3-DIMETHYL-3,7-DIHYDRO-1H-PURINE-2... -

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Basic information

EntryDatabase: PDB chemical components / ID: X0T
NameName: 7-[(2S)-2,3-dihydroxypropyl]-1,3-dimethyl-3,7-dihydro-1H-purine-2,6-dione
Synonyms: DIPROPHYLLINE

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Chemical information

Composition
Formula: C10H14N4O4 / Number of atoms: 32 / Formula weight: 254.243 / Formal charge: 0
Others

2x0y

Type: non-polymer / PDB classification: HETAIN / Three letter code: X0T / Ideal coordinates details: Corina / Model coordinates PDB-ID: 2X0Y
History
Create componentDec 17, 2009
Modify aromatic flagJun 4, 2011
Modify descriptorJun 4, 2011
Modify synonymsJun 5, 2020
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

ACDLabs 10.04O=C2N(c1ncn(c1C(=O)N2C)CC(O)CO)C
CACTVS 3.352CN1C(=O)N(C)c2ncn(C[CH](O)CO)c2C1=O
OpenEye OEToolkits 1.6.1CN1c2c(n(cn2)CC(CO)O)C(=O)N(C1=O)C

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SMILES CANONICAL

CACTVS 3.352CN1C(=O)N(C)c2ncn(C[C@H](O)CO)c2C1=O
OpenEye OEToolkits 1.6.1CN1c2c(n(cn2)C[C@@H](CO)O)C(=O)N(C1=O)C

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InChI

InChI 1.03InChI=1S/C10H14N4O4/c1-12-8-7(9(17)13(2)10(12)18)14(5-11-8)3-6(16)4-15/h5-6,15-16H,3-4H2,1-2H3/t6-/m0/s1

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InChIKey

InChI 1.03KSCFJBIXMNOVSH-LURJTMIESA-N

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SYSTEMATIC NAME

ACDLabs 10.047-[(2S)-2,3-dihydroxypropyl]-1,3-dimethyl-3,7-dihydro-1H-purine-2,6-dione
OpenEye OEToolkits 1.6.17-[(2S)-2,3-dihydroxypropyl]-1,3-dimethyl-purine-2,6-dione

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PDB entries

Showing all 1 items

PDB-2x0y:
Screening-based discovery of drug-like O-GlcNAcase inhibitor scaffolds

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