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- ChemComp-LA8: L-ADENOSINE-5'-DIPHOSPHATE -

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Basic information

EntryDatabase: PDB chemical components / ID: LA8
NameName: L-adenosine-5'-diphosphate / Synonyms: L-ADP

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Chemical information

Composition
Formula: C10H15N5O10P2 / Number of atoms: 42 / Formula weight: 427.201 / Formal charge: 0
Others

2ybe

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: LA8 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 2YBE
History
Create componentMar 8, 2011
Modify aromatic flagJun 4, 2011
Modify descriptorJun 4, 2011
Modify synonymsJun 5, 2020
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)OP(=O)(O)OCC3OC(n2cnc1c(ncnc12)N)C(O)C3O
CACTVS 3.352Nc1ncnc2n(cnc12)[CH]3O[CH](CO[P](O)(=O)O[P](O)(O)=O)[CH](O)[CH]3O
OpenEye OEToolkits 1.6.1c1nc(c2c(n1)n(cn2)C3C(C(C(O3)COP(=O)(O)OP(=O)(O)O)O)O)N

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SMILES CANONICAL

CACTVS 3.352Nc1ncnc2n(cnc12)[C@H]3O[C@@H](CO[P](O)(=O)O[P](O)(O)=O)[C@H](O)[C@@H]3O
OpenEye OEToolkits 1.6.1c1nc(c2c(n1)n(cn2)[C@@H]3[C@H]([C@H]([C@@H](O3)CO[P@](=O)(O)OP(=O)(O)O)O)O)N

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InChI

InChI 1.03InChI=1S/C10H15N5O10P2/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(24-10)1-23-27(21,22)25-26(18,19)20/h2-4,6-7,10,16-17H,1H2,(H,21,22)(H2,11,12,13)(H2,18,19,20)/t4-,6-,7-,10-/m0/s1

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InChIKey

InChI 1.03XTWYTFMLZFPYCI-DEGSGYPDSA-N

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SYSTEMATIC NAME

ACDLabs 12.019-{5-O-[(S)-hydroxy(phosphonooxy)phosphoryl]-beta-L-ribofuranosyl}-9H-purin-6-amine
OpenEye OEToolkits 1.6.1[(2S,3R,4S,5S)-5-(6-aminopurin-9-yl)-3,4-dihydroxy-oxolan-2-yl]methyl phosphono hydrogen phosphate

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PDB entries

Showing all 2 items

PDB-2y3i:
The structure of the fully closed conformation of human PGK in complex with L-ADP, 3PG and the TSA aluminium tetrafluoride

PDB-2ybe:
The structure of the fully closed conformation of human PGK in complex with L-ADP, 3PG and the TSA aluminium tetrafluoride at 2.0 A resolution

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