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- ChemComp-Q9H: (2~{R},3~{R},4~{S},5~{R})-2-[6-azanyl-8-[3-[[(2~{R},3~{S},4~{R},5... -

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Basic information

EntryDatabase: PDB chemical components / ID: Q9H
NameName: (2~{R},3~{R},4~{S},5~{R})-2-[6-azanyl-8-[3-[[(2~{R},3~{S},4~{R},5~{R})-5-[6-(2-azanylethylamino)purin-9-yl]-3,4-bis(oxidanyl)oxolan-2-yl]methoxy]prop-1-ynyl]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol

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Chemical information

Composition
Formula: C25H31N11O8 / Number of atoms: 75 / Formula weight: 613.583 / Formal charge: 0
Others

6z61

Type: non-polymer / PDB classification: HETAIN / Three letter code: Q9H / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6Z61
History
Create componentMay 28, 2020
Initial releaseMay 26, 2021
External linksUniChem / ChemSpider / PubChem / Wikipedia search / Google search

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Structure visualization

Structure viewerMolecule:
MolmilJmol/JSmol

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Details

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SMILES

CACTVS 3.385NCCNc1ncnc2n(cnc12)[CH]3O[CH](COCC#Cc4nc5c(N)ncnc5n4[CH]6O[CH](CO)[CH](O)[CH]6O)[CH](O)[CH]3O
OpenEye OEToolkits 2.0.7c1nc(c2c(n1)n(c(n2)C#CCOCC3C(C(C(O3)n4cnc5c4ncnc5NCCN)O)O)C6C(C(C(O6)CO)O)O)N

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SMILES CANONICAL

CACTVS 3.385NCCNc1ncnc2n(cnc12)[C@@H]3O[C@H](COCC#Cc4nc5c(N)ncnc5n4[C@@H]6O[C@H](CO)[C@@H](O)[C@H]6O)[C@@H](O)[C@H]3O
OpenEye OEToolkits 2.0.7c1nc(c2c(n1)n(c(n2)C#CCOC[C@@H]3[C@H]([C@H]([C@@H](O3)n4cnc5c4ncnc5NCCN)O)O)[C@H]6[C@@H]([C@@H]([C@H](O6)CO)O)O)N

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InChI

InChI 1.03InChI=1S/C25H31N11O8/c26-3-4-28-21-15-22(31-9-30-21)35(10-33-15)24-18(40)17(39)12(44-24)7-42-5-1-2-13-34-14-20(27)29-8-32-23(14)36(13)25-19(41)16(38)11(6-37)43-25/h8-12,16-19,24-25,37-41H,3-7,26H2,(H2,27,29,32)(H,28,30,31)/t11-,12-,16-,17-,18-,19-,24-,25-/m1/s1

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InChIKey

InChI 1.03SCMIFBNZCXBOAA-AKONZDDMSA-N

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PDB entries

Showing all 1 items

PDB-6z61:
Crystal structure of NAD kinase 1 from Listeria monocytogenes in complex with a di-adenosine derivative

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