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- ChemComp-MI3: 3'-O-{[2-(methylamino)phenyl]carbonyl}inosine 5'-(tetrahydrogen t... -

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Basic information

EntryDatabase: PDB chemical components / ID: MI3
NameName: 3'-O-{[2-(methylamino)phenyl]carbonyl}inosine 5'-(tetrahydrogen triphosphate)

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Chemical information

Composition
Formula: C18H22N5O15P3 / Number of atoms: 63 / Formula weight: 641.313 / Formal charge: 0
Others

3g82

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: MI3 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 3G82
History
Create componentFeb 18, 2009
Modify aromatic flagJun 4, 2011
Modify descriptorJun 4, 2011
External linksUniChem / ChemSpider / Brenda / 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 10.04O=P(O)(O)OP(=O)(O)OP(=O)(O)OCC4OC(n2cnc1c2N=CNC1=O)C(O)C4OC(=O)c3ccccc3NC
CACTVS 3.341CNc1ccccc1C(=O)O[CH]2[CH](O)[CH](O[CH]2CO[P](O)(=O)O[P](O)(=O)O[P](O)(O)=O)n3cnc4C(=O)NC=Nc34
OpenEye OEToolkits 1.5.0CNc1ccccc1C(=O)OC2C(OC(C2O)n3cnc4c3N=CNC4=O)COP(=O)(O)OP(=O)(O)OP(=O)(O)O

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SMILES CANONICAL

CACTVS 3.341CNc1ccccc1C(=O)O[C@H]2[C@@H](O)[C@@H](O[C@@H]2CO[P@@](O)(=O)O[P@](O)(=O)O[P](O)(O)=O)n3cnc4C(=O)NC=Nc34
OpenEye OEToolkits 1.5.0CNc1ccccc1C(=O)O[C@@H]2[C@H](O[C@H]([C@@H]2O)n3cnc4c3N=CNC4=O)CO[P@](=O)(O)O[P@@](=O)(O)OP(=O)(O)O

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InChI

InChI 1.03InChI=1S/C18H22N5O15P3/c1-19-10-5-3-2-4-9(10)18(26)36-14-11(6-34-40(30,31)38-41(32,33)37-39(27,28)29)35-17(13(14)24)23-8-22-12-15(23)20-7-21-16(12)25/h2-5,7-8,11,13-14,17,19,24H,6H2,1H3,(H,30,31)(H,32,33)(H,20,21,25)(H2,27,28,29)/t11-,13-,14-,17-/m1/s1

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InChIKey

InChI 1.03YLGJGIQMPBUPHB-LSCFUAHRSA-N

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SYSTEMATIC NAME

ACDLabs 10.043'-O-{[2-(methylamino)phenyl]carbonyl}inosine 5'-(tetrahydrogen triphosphate)
OpenEye OEToolkits 1.5.0[(2R,3S,4R,5R)-4-hydroxy-2-[[hydroxy-(hydroxy-phosphonooxy-phosphoryl)oxy-phosphoryl]oxymethyl]-5-(6-oxo-1H-purin-9-yl)oxolan-3-yl] 2-methylaminobenzoate

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PDB entries

Showing all 1 items

PDB-3g82:
Complex of GS-alpha with the catalytic domains of mammalian adenylyl cyclase: complex with MANT-ITP and Mn

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