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- ChemComp-APW: {5'-O-[(R)-{[(S)-AMINO(HYDROXY-KAPPAO)PHOSPHORYL]OXY}(HYDROXY-KAP... -

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Basic information

EntryDatabase: PDB chemical components / ID: APW
NameName: {5'-O-[(R)-{[(S)-amino(hydroxy-kappao)phosphoryl]oxy}(hydroxy-kappao)phosphoryl]adenosinato(2-)}magnesium
Synonyms: MAGNESIUM-5'-ADENYLY-BETA-AMIDO-DIPHOSPHATE

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Chemical information

Composition
Formula: C10H14MgN6O9P2 / Number of atoms: 42 / Formula weight: 448.505 / Formal charge: 0
OthersType: NON-POLYMER / PDB classification: HETAIN / Three letter code: APW
History
Create componentFeb 19, 2006
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 10.04O=P4(O[Mg]OP(=O)(OCC3OC(n1c2ncnc(N)c2nc1)C(O)C3O)O4)N
CACTVS 3.341Nc1ncnc2n(cnc12)[CH]3O[CH](CO[P]4(=O)O[Mg]O[P](N)(=O)O4)[CH](O)[CH]3O
OpenEye OEToolkits 1.5.0c1nc(c2c(n1)n(cn2)C3C(C(C(O3)COP4(=O)O[Mg]OP(=O)(O4)N)O)O)N

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SMILES CANONICAL

CACTVS 3.341Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CO[P@]4(=O)O[Mg]O[P@](N)(=O)O4)[C@@H](O)[C@H]3O
OpenEye OEToolkits 1.5.0c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO[P@]4(=O)O[Mg]O[P@](=O)(O4)N)O)O)N

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InChI

InChI 1.03InChI=1S/C10H16N6O9P2.Mg/c11-8-5-9(14-2-13-8)16(3-15-5)10-7(18)6(17)4(24-10)1-23-27(21,22)25-26(12,19)20;/h2-4,6-7,10,17-18H,1H2,(H,21,22)(H2,11,13,14)(H3,12,19,20);/q;+2/p-2/t4-,6-,7-,10-;/m1./s1

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InChIKey

InChI 1.03XFWUVFOBMRZZRT-MCDZGGTQSA-L

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SYSTEMATIC NAME

ACDLabs 10.04{5'-O-[(R)-{[(S)-amino(hydroxy-kappaO)phosphoryl]oxy}(hydroxy-kappaO)phosphoryl]adenosinato(2-)}magnesium
OpenEye OEToolkits 1.5.0(2R,3S,4R,5R)-2-[[(2R,4S)-4-amino-2,4-dioxo-1,3,5-trioxa-2$l^{5},4$l^{5}-diphospha-6$l^{2}-magnesacyclohex-2-yl]oxymethyl]-5-(6-aminopurin-9-yl)oxolane-3,4-diol

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PDB-2dej:
Crystal Structure of galaktokinase from Pyrococcus horikoshii with AMP-PN and galactose

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