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- ChemComp-2ID: [(1R,2S,4S,5S)-4-[2-iodo-6-(methylamino)-9H-purin-9-yl]-2-(phosph... -

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Basic information

EntryDatabase: PDB chemical components / ID: 2ID
NameName: [(1R,2S,4S,5S)-4-[2-iodo-6-(methylamino)-9H-purin-9-yl]-2-(phosphonooxy)bicyclo[3.1.0]hex-1-yl]methyl dihydrogen phosphate

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Chemical information

Composition
Formula: C13H18IN5O8P2 / Number of atoms: 47 / Formula weight: 561.163 / Formal charge: 0
Others

4xnw

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 2ID / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4XNW
History
Create componentJan 22, 2015
Initial releaseApr 1, 2015
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 12.01O=P(O)(O)OC3CC(n1c2nc(I)nc(c2nc1)NC)C4CC34COP(=O)(O)O
CACTVS 3.385CNc1nc(I)nc2n(cnc12)[CH]3C[CH](O[P](O)(O)=O)[C]4(CO[P](O)(O)=O)C[CH]34
OpenEye OEToolkits 1.9.2CNc1c2c(nc(n1)I)n(cn2)C3CC(C4(C3C4)COP(=O)(O)O)OP(=O)(O)O

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SMILES CANONICAL

CACTVS 3.385CNc1nc(I)nc2n(cnc12)[C@H]3C[C@H](O[P](O)(O)=O)[C@]4(CO[P](O)(O)=O)C[C@H]34
OpenEye OEToolkits 1.9.2CNc1c2c(nc(n1)I)n(cn2)[C@H]3C[C@@H]([C@]4([C@@H]3C4)COP(=O)(O)O)OP(=O)(O)O

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InChI

InChI 1.03InChI=1S/C13H18IN5O8P2/c1-15-10-9-11(18-12(14)17-10)19(5-16-9)7-2-8(27-29(23,24)25)13(3-6(7)13)4-26-28(20,21)22/h5-8H,2-4H2,1H3,(H,15,17,18)(H2,20,21,22)(H2,23,24,25)/t6-,7+,8+,13+/m1/s1

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InChIKey

InChI 1.03NMVWLEUONAKGCD-SMWKGLLFSA-N

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SYSTEMATIC NAME

ACDLabs 12.01[(1R,2S,4S,5S)-4-[2-iodo-6-(methylamino)-9H-purin-9-yl]-2-(phosphonooxy)bicyclo[3.1.0]hex-1-yl]methyl dihydrogen phosphate
OpenEye OEToolkits 1.9.2[(1R,2S,4S,5S)-4-[2-iodanyl-6-(methylamino)purin-9-yl]-2-phosphonooxy-1-bicyclo[3.1.0]hexanyl]methyl dihydrogen phosphate

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PDB entries

Showing all 1 items

PDB-4xnw:
The human P2Y1 receptor in complex with MRS2500

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