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- ChemComp-KH9: 2-[[(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3,4-bis(oxida... -

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Basic information

EntryDatabase: PDB chemical components / ID: KH9
NameName: 2-[[(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methyl-[3-[6-azanyl-9-[(2~{R},3~{R},4~{S},5~{R})-5-[(3-azanylpropylcarbamoylamino)methyl]-3,4-bis(oxidanyl) ...Name: 2-[[(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methyl-[3-[6-azanyl-9-[(2~{R},3~{R},4~{S},5~{R})-5-[(3-azanylpropylcarbamoylamino)methyl]-3,4-bis(oxidanyl)oxolan-2-yl]purin-8-yl]prop-2-ynyl]amino]ethanoic acid

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Chemical information

Composition
Formula: C29H38N14O9 / Number of atoms: 90 / Formula weight: 726.7 / Formal charge: 0
Others

7zza

Type: non-polymer / PDB classification: HETAIN / Three letter code: KH9 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 7ZZA
History
Create componentMay 25, 2022
Modify descriptorAug 22, 2022
Initial releaseJan 11, 2023
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

CACTVS 3.385NCCCNC(=O)NC[CH]1O[CH]([CH](O)[CH]1O)n2c(nc3c(N)ncnc23)C#CCN(C[CH]4O[CH]([CH](O)[CH]4O)n5cnc6c(N)ncnc56)CC(O)=O
OpenEye OEToolkits 2.0.7c1nc(c2c(n1)n(cn2)C3C(C(C(O3)CN(CC#Cc4nc5c(ncnc5n4C6C(C(C(O6)CNC(=O)NCCCN)O)O)N)CC(=O)O)O)O)N

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SMILES CANONICAL

CACTVS 3.385NCCCNC(=O)NC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n2c(nc3c(N)ncnc23)C#CCN(C[C@H]4O[C@H]([C@H](O)[C@@H]4O)n5cnc6c(N)ncnc56)CC(O)=O
OpenEye OEToolkits 2.0.7c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)CN(CC#Cc4nc5c(ncnc5n4[C@H]6[C@@H]([C@@H]([C@H](O6)CNC(=O)NCCCN)O)O)N)CC(=O)O)O)O)N

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InChI

InChI 1.06InChI=1S/C29H38N14O9/c30-4-2-5-33-29(50)34-7-13-19(46)22(49)28(51-13)43-15(40-18-24(32)36-11-38-26(18)43)3-1-6-41(9-16(44)45)8-14-20(47)21(48)27(52-14)42-12-39-17-23(31)35-10-37-25(17)42/h10-14,19-22,27-28,46-49H,2,4-9,30H2,(H,44,45)(H2,31,35,37)(H2,32,36,38)(H2,33,34,50)/t13-,14-,19-,20-,21-,22-,27-,28-/m1/s1

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InChIKey

InChI 1.06PFWXIFMXYVCTQE-CGZJSAOLSA-N

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PDB entries

Showing all 1 items

PDB-7zza:
Crystal structure of NAD kinase 1 from Listeria monocytogenes in complex with a linear di-adenosine derivative

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