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- ChemComp-DOT: 3'ANTHRANILOYL-2'-DEOXY-ADENOSINE-5'-TRIPHOSPHATE -

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Open data


ID or keywords:

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Basic information

EntryDatabase: PDB chemical components / ID: DOT
NameName: 3'anthraniloyl-2'-deoxy-adenosine-5'-triphosphate

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Chemical information

Composition
Formula: C17H21N6O13P3 / Number of atoms: 60 / Formula weight: 610.302 / Formal charge: 0
Others

1lvc

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: DOT / Ideal coordinates details: Corina / Model coordinates PDB-ID: 1LVC
History
Create componentJun 7, 2002
Modify descriptorJun 4, 2011
Modify descriptorJan 5, 2012
Modify coordinatesJan 5, 2012
External linksUniChem / ChemSpider / Nikkaji / 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(n2cnc1c(ncnc12)N)CC4OC(=O)c3ccccc3N
CACTVS 3.385Nc1ccccc1C(=O)O[CH]2C[CH](O[CH]2CO[P](O)(=O)O[P](O)(=O)O[P](O)(O)=O)n3cnc4c(N)ncnc34
OpenEye OEToolkits 1.7.5c1ccc(c(c1)C(=O)OC2CC(OC2COP(=O)(O)OP(=O)(O)OP(=O)(O)O)n3cnc4c3ncnc4N)N

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SMILES CANONICAL

CACTVS 3.385Nc1ccccc1C(=O)O[C@H]2C[C@@H](O[C@@H]2CO[P](O)(=O)O[P](O)(=O)O[P](O)(O)=O)n3cnc4c(N)ncnc34
OpenEye OEToolkits 1.7.5c1ccc(c(c1)C(=O)O[C@H]2C[C@@H](O[C@@H]2CO[P@](=O)(O)O[P@](=O)(O)OP(=O)(O)O)n3cnc4c3ncnc4N)N

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InChI

InChI 1.03InChI=1S/C17H21N6O13P3/c18-10-4-2-1-3-9(10)17(24)34-11-5-13(23-8-22-14-15(19)20-7-21-16(14)23)33-12(11)6-32-38(28,29)36-39(30,31)35-37(25,26)27/h1-4,7-8,11-13H,5-6,18H2,(H,28,29)(H,30,31)(H2,19,20,21)(H2,25,26,27)/t11-,12+,13+/m0/s1

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InChIKey

InChI 1.03FIWKNPONGIOEHC-YNEHKIRRSA-N

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SYSTEMATIC NAME

ACDLabs 10.043'-O-[(2-aminophenyl)carbonyl]-2'-deoxyadenosine 5'-(tetrahydrogen triphosphate)
OpenEye OEToolkits 1.5.0[(2R,3S,5R)-5-(6-aminopurin-9-yl)-2-[[hydroxy-(hydroxy-phosphonooxy-phosphoryl)oxy-phosphoryl]oxymethyl]oxolan-3-yl] 2-aminobenzoate

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PDB entries

Showing all 1 items

PDB-1lvc:
Crystal structure of the adenylyl cyclase domain of anthrax edema factor (EF) in complex with calmodulin and 2' deoxy, 3' anthraniloyl ATP

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