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- ChemComp-KG6: 3-[[(2~{R},3~{S},4~{R},5~{R})-5-[8-[3-[[(2~{R},3~{S},4~{R},5~{R})... -

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Open data


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Basic information

EntryDatabase: PDB chemical components / ID: KG6
NameName: 3-[[(2~{R},3~{S},4~{R},5~{R})-5-[8-[3-[[(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methyl-(2-azanylethyl)amino]prop-1-ynyl]-6-azanyl-purin-9-yl]-3,4- ...Name: 3-[[(2~{R},3~{S},4~{R},5~{R})-5-[8-[3-[[(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methyl-(2-azanylethyl)amino]prop-1-ynyl]-6-azanyl-purin-9-yl]-3,4-bis(oxidanyl)oxolan-2-yl]methylamino]-3-oxidanylidene-propanoic acid

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Chemical information

Composition
Formula: C28H35N13O9 / Number of atoms: 85 / Formula weight: 697.659 / Formal charge: 0
Others

7zz9

Type: non-polymer / PDB classification: HETAIN / Three letter code: KG6 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 7ZZ9
History
Create componentMay 25, 2022
Modify descriptorAug 22, 2022
Initial releaseJan 11, 2023
External linksUniChem / ChemSpider / ChEMBL / 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 3.385NCCN(CC#Cc1nc2c(N)ncnc2n1[CH]3O[CH](CNC(=O)CC(O)=O)[CH](O)[CH]3O)C[CH]4O[CH]([CH](O)[CH]4O)n5cnc6c(N)ncnc56
OpenEye OEToolkits 2.0.7c1nc(c2c(n1)n(cn2)C3C(C(C(O3)CN(CCN)CC#Cc4nc5c(ncnc5n4C6C(C(C(O6)CNC(=O)CC(=O)O)O)O)N)O)O)N

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SMILES CANONICAL

CACTVS 3.385NCCN(CC#Cc1nc2c(N)ncnc2n1[C@@H]3O[C@H](CNC(=O)CC(O)=O)[C@@H](O)[C@H]3O)C[C@H]4O[C@H]([C@H](O)[C@@H]4O)n5cnc6c(N)ncnc56
OpenEye OEToolkits 2.0.7c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)CN(CCN)CC#Cc4nc5c(ncnc5n4[C@H]6[C@@H]([C@@H]([C@H](O6)CNC(=O)CC(=O)O)O)O)N)O)O)N

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InChI

InChI 1.06InChI=1S/C28H35N13O9/c29-3-5-39(8-13-20(46)21(47)27(50-13)40-11-37-17-23(30)33-9-35-25(17)40)4-1-2-14-38-18-24(31)34-10-36-26(18)41(14)28-22(48)19(45)12(49-28)7-32-15(42)6-16(43)44/h9-13,19-22,27-28,45-48H,3-8,29H2,(H,32,42)(H,43,44)(H2,30,33,35)(H2,31,34,36)/t12-,13-,19-,20-,21-,22-,27-,28-/m1/s1

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InChIKey

InChI 1.06SROHEFTVUSADJE-QJYUSYPVSA-N

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PDB entries

Showing all 1 items

PDB-7zz9:
Crystal structure of NAD kinase 1 from Listeria monocytogenes in complex with a linear di-adenosine derivative

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