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- ChemComp-9ZD: [(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl... -

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Basic information

EntryDatabase: PDB chemical components / ID: 9ZD
NameName: [(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-~{N}-[(2~{R})-1-methoxy-1-oxidanylidene-propan-2-yl]phosphonamidic acid

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Chemical information

Composition
Formula: C14H21N6O8P / Number of atoms: 50 / Formula weight: 432.326 / Formal charge: 0
Others

5wa9

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 9ZD / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5WA9
History
Create componentJun 28, 2017
Initial releaseOct 18, 2017
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 12.01OP(=O)(OCC1C(O)C(O)C(O1)n3c2ncnc(c2nc3)N)NC(C)C(=O)OC
CACTVS 3.385COC(=O)[CH](C)N[P](O)(=O)OC[CH]1O[CH]([CH](O)[CH]1O)n2cnc3c(N)ncnc23
OpenEye OEToolkits 2.0.6CC(C(=O)OC)NP(=O)(O)OCC1C(C(C(O1)n2cnc3c2ncnc3N)O)O

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SMILES CANONICAL

CACTVS 3.385COC(=O)[C@@H](C)N[P](O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n2cnc3c(N)ncnc23
OpenEye OEToolkits 2.0.6C[C@H](C(=O)OC)NP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)n2cnc3c2ncnc3N)O)O

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InChI

InChI 1.03InChI=1S/C14H21N6O8P/c1-6(14(23)26-2)19-29(24,25)27-3-7-9(21)10(22)13(28-7)20-5-18-8-11(15)16-4-17-12(8)20/h4-7,9-10,13,21-22H,3H2,1-2H3,(H2,15,16,17)(H2,19,24,25)/t6-,7-,9-,10-,13-/m1/s1

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InChIKey

InChI 1.03KHSIAISBDZSYJB-KWGHVAAJSA-N

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SYSTEMATIC NAME

ACDLabs 12.01methyl (2R)-2-{[(S)-{[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxytetrahydrofuran-2-yl]methoxy}(hydroxy)phosphoryl]amino}propanoate (non-preferred name)
OpenEye OEToolkits 2.0.6[(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-~{N}-[(2~{R})-1-methoxy-1-oxidanylidene-propan-2-yl]phosphonamidic acid

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PDB entries

Showing all 1 items

PDB-5wa9:
Human Histidine Triad Nucleotide Binding Protein 1 (hHint1) H112N mutant nucleoside D-Ala phosphoramidate substrate complex

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