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- ChemComp-610: N-[(E)-3-[(2R,3S,4R,5R)-3,4-dihydroxy-5-purin-9-yl-oxolan-2-yl]pr... -

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Basic information

EntryDatabase: PDB chemical components / ID: 610
NameName: N-[(E)-3-[(2R,3S,4R,5R)-3,4-dihydroxy-5-purin-9-yl-oxolan-2-yl]prop-2-enyl]-2,3-dihydroxy-5-nitro-benzamide

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Chemical information

Composition
Formula: C19H18N6O8 / Number of atoms: 51 / Formula weight: 458.382 / Formal charge: 0
Others

3oe4

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 610 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 3OE4
History
Create componentAug 24, 2010
Modify aromatic flagJun 4, 2011
Modify descriptorJun 4, 2011
External linksUniChem / ChemSpider / Brenda / 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 12.01[O-][N+](=O)c1cc(c(O)c(O)c1)C(=O)NC/C=C/C4OC(n3cnc2cncnc23)C(O)C4O
CACTVS 3.370O[CH]1[CH](O)[CH](O[CH]1C=CCNC(=O)c2cc(cc(O)c2O)[N+]([O-])=O)n3cnc4cncnc34
OpenEye OEToolkits 1.7.0c1c(cc(c(c1C(=O)NCC=CC2C(C(C(O2)n3cnc4c3ncnc4)O)O)O)O)[N+](=O)[O-]

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SMILES CANONICAL

CACTVS 3.370O[C@H]1[C@@H](O)[C@@H](O[C@@H]1\C=C\CNC(=O)c2cc(cc(O)c2O)[N+]([O-])=O)n3cnc4cncnc34
OpenEye OEToolkits 1.7.0c1c(cc(c(c1C(=O)NC/C=C/[C@@H]2[C@H]([C@H]([C@@H](O2)n3cnc4c3ncnc4)O)O)O)O)[N+](=O)[O-]

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InChI

InChI 1.03InChI=1S/C19H18N6O8/c26-12-5-9(25(31)32)4-10(14(12)27)18(30)21-3-1-2-13-15(28)16(29)19(33-13)24-8-23-11-6-20-7-22-17(11)24/h1-2,4-8,13,15-16,19,26-29H,3H2,(H,21,30)/b2-1+/t13-,15-,16-,19-/m1/s1

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InChIKey

InChI 1.03CNQHTUXYFHTEGE-QFIYFXBNSA-N

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SYSTEMATIC NAME

ACDLabs 12.019-{(5E)-5,6,7-trideoxy-7-[(2,3-dihydroxy-5-nitrobenzoyl)amino]-beta-D-ribo-hept-5-enofuranosyl}-9H-purine
OpenEye OEToolkits 1.7.0N-[(E)-3-[(2R,3S,4R,5R)-3,4-dihydroxy-5-purin-9-yl-oxolan-2-yl]prop-2-enyl]-2,3-dihydroxy-5-nitro-benzamide

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PDB entries

Showing all 1 items

PDB-3oe4:
Rat catechol O-methyltransferase in complex with a catechol-type, purine-containing bisubstrate inhibitor - humanized form

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