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- ChemComp-ONA: 3'-O-[2-(METHYLAMINO)BENZOYL]ADENOSINE 5'-(TETRAHYDROGEN TRIPHOSPHATE) -

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Open data


ID or keywords:

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Basic information

EntryDatabase: PDB chemical components / ID: ONA
NameName: 3'-O-[2-(methylamino)benzoyl]adenosine 5'-(tetrahydrogen triphosphate)
Synonyms: 2'(3')-O-(N-METHYLANTHRANILOYL)-ADENOSINE 5'-TRIPHOSPHATE

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Chemical information

Composition
Formula: C18H23N6O14P3 / Number of atoms: 64 / Formula weight: 640.328 / Formal charge: 0
Others

2gvz

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: ONA / Ideal coordinates details: Corina / Model coordinates PDB-ID: 2GVZ
History
Create componentMay 8, 2006
Modify descriptorJun 4, 2011
Modify descriptorJan 5, 2012
Modify coordinatesJan 5, 2012
Modify synonymsMar 1, 2021
External linksUniChem / ChemSpider / BindingDB / Brenda / ChEMBL / CompTox / Nikkaji / PubChem / SureChEMBL / 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)C(O)C4OC(=O)c3ccccc3NC
CACTVS 3.385CNc1ccccc1C(=O)O[CH]2[CH](O)[CH](O[CH]2CO[P](O)(=O)O[P](O)(=O)O[P](O)(O)=O)n3cnc4c(N)ncnc34
OpenEye OEToolkits 1.7.5CNc1ccccc1C(=O)OC2C(OC(C2O)n3cnc4c3ncnc4N)COP(=O)(O)OP(=O)(O)OP(=O)(O)O

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SMILES CANONICAL

CACTVS 3.385CNc1ccccc1C(=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(N)ncnc34
OpenEye OEToolkits 1.7.5CNc1ccccc1C(=O)O[C@@H]2[C@H](O[C@H]([C@@H]2O)n3cnc4c3ncnc4N)CO[P@@](=O)(O)O[P@](=O)(O)OP(=O)(O)O

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InChI

InChI 1.03InChI=1S/C18H23N6O14P3/c1-20-10-5-3-2-4-9(10)18(26)36-14-11(6-34-40(30,31)38-41(32,33)37-39(27,28)29)35-17(13(14)25)24-8-23-12-15(19)21-7-22-16(12)24/h2-5,7-8,11,13-14,17,20,25H,6H2,1H3,(H,30,31)(H,32,33)(H2,19,21,22)(H2,27,28,29)/t11-,13-,14-,17-/m1/s1

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InChIKey

InChI 1.03YAPJXKKTHXODSV-LSCFUAHRSA-N

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SYSTEMATIC NAME

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

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PDB entries

Showing all 2 items

PDB-2gvz:
Crystal Structure of Complex of Gs- with The Catalytic Domains of Mammalian Adenylyl Cyclase: Complex with MANT-ATP and Mn

PDB-5fv0:
The cytoplasmic domain of EssC

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