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- ChemComp-AU1: 5'-O-[(R)-hydroxy(phosphonoamino)phosphoryl]adenosine -

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Basic information

EntryDatabase: PDB chemical components / ID: AU1
NameName: 5'-O-[(R)-hydroxy(phosphonoamino)phosphoryl]adenosine / Synonyms: Adenosine 5-(alpha,beta-imido)diphosphate

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Chemical information

Composition
Formula: C10H16N6O9P2 / Number of atoms: 43 / Formula weight: 426.216 / Formal charge: 0
Others

4kh5

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: AU1 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4KH5
History
Create componentMay 3, 2013
Modify atom idJun 4, 2013
Initial releaseJul 17, 2013
Modify synonymsMar 13, 2021
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)NP(=O)(O)OCC3OC(n2cnc1c(ncnc12)N)C(O)C3O
CACTVS 3.370Nc1ncnc2n(cnc12)[CH]3O[CH](CO[P](O)(=O)N[P](O)(O)=O)[CH](O)[CH]3O
OpenEye OEToolkits 1.7.6c1nc(c2c(n1)n(cn2)C3C(C(C(O3)COP(=O)(NP(=O)(O)O)O)O)O)N

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SMILES CANONICAL

CACTVS 3.370Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CO[P](O)(=O)N[P](O)(O)=O)[C@@H](O)[C@H]3O
OpenEye OEToolkits 1.7.6c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(NP(=O)(O)O)O)O)O)N

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InChI

InChI 1.03InChI=1S/C10H16N6O9P2/c11-8-5-9(13-2-12-8)16(3-14-5)10-7(18)6(17)4(25-10)1-24-27(22,23)15-26(19,20)21/h2-4,6-7,10,17-18H,1H2,(H2,11,12,13)(H4,15,19,20,21,22,23)/t4-,6-,7-,10-/m1/s1

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InChIKey

InChI 1.03FJNYKURUYWTJIG-KQYNXXCUSA-N

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SYSTEMATIC NAME

ACDLabs 12.015'-O-[(R)-hydroxy(phosphonoamino)phosphoryl]adenosine
OpenEye OEToolkits 1.7.6[[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl]amino]phosphonic acid

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PDB entries

Showing all 5 items

PDB-4br0:
rat NTPDase2 in complex with Ca AMPNP

PDB-4br7:
Legionella pneumophila NTPDase1 crystal form I, open, AMPNP complex

PDB-4brc:
Legionella pneumophila NTPDase1 crystal form II, closed, Mg AMPNP complex

PDB-4kh5:
Toxoplasma gondii NTPDase1 C258S/C268S in complex with Mg and AMPNP

PDB-4kh6:
Toxoplasma gondii NTPDase1 C258S/C268S E493G crystallized with Mg and AMPNP

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