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- ChemComp-JMQ: 7-(((2R,3R,4S)-3,4-dihydroxy-2-(hydroxymethyl)pyrrolidin-1-yl)met... -

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Basic information

EntryDatabase: PDB chemical components / ID: JMQ
NameName: 7-(((2R,3R,4S)-3,4-dihydroxy-2-(hydroxymethyl)pyrrolidin-1-yl)methyl)-3H-pyrrolo[3,2-d]pyrimidin-4(5H)-one

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Chemical information

Composition
Formula: C12H16N4O4 / Number of atoms: 36 / Formula weight: 280.28 / Formal charge: 0
Others

3epw

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: JMQ / Ideal coordinates details: Corina / Model coordinates PDB-ID: 3EPW
History
Other modificationOct 2, 2008
Other modificationNov 24, 2010
Modify aromatic flagJun 4, 2011
Modify descriptorJun 4, 2011
External linksUniChem / ChemSpider / Brenda / ChEMBL / Nikkaji / PubChem / PubChem_TPharma / 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 12.01O=C2NC=Nc1c(cnc12)CN3C(C(O)C(O)C3)CO
CACTVS 3.370OC[CH]1[CH](O)[CH](O)CN1Cc2c[nH]c3C(=O)NC=Nc23
OpenEye OEToolkits 1.7.0c1c(c2c([nH]1)C(=O)NC=N2)CN3CC(C(C3CO)O)O

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SMILES CANONICAL

CACTVS 3.370OC[C@@H]1[C@@H](O)[C@@H](O)CN1Cc2c[nH]c3C(=O)NC=Nc23
OpenEye OEToolkits 1.7.0c1c(c2c([nH]1)C(=O)NC=N2)C[N@]3C[C@@H]([C@@H]([C@H]3CO)O)O

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InChI

InChI 1.03InChI=1S/C12H16N4O4/c17-4-7-11(19)8(18)3-16(7)2-6-1-13-10-9(6)14-5-15-12(10)20/h1,5,7-8,11,13,17-19H,2-4H2,(H,14,15,20)/t7-,8+,11-/m1/s1

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InChIKey

InChI 1.03OKGGSJRJIFFOGK-VHSKPIJISA-N

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SYSTEMATIC NAME

ACDLabs 12.017-{[(2R,3R,4S)-3,4-dihydroxy-2-(hydroxymethyl)pyrrolidin-1-yl]methyl}-3,5-dihydro-4H-pyrrolo[3,2-d]pyrimidin-4-one
OpenEye OEToolkits 1.7.07-[[(1S,2R,3R,4S)-3,4-dihydroxy-2-(hydroxymethyl)pyrrolidin-1-yl]methyl]-3,5-dihydropyrrolo[3,2-d]pyrimidin-4-one

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PDB entries

Showing all 1 items

PDB-3epw:
Crystal structure of Trypanosoma vivax nucleoside hydrolase in complex with the inhibitor (2R,3R,4S)-1-[(4-hydroxy-5H-pyrrolo[3,2-d]pyrimidin-7-yl)methyl]-2-(hydroxymethyl)pyrrolidin-3,4-diol

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