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- ChemComp-K3K: (2~{R},3~{R},4~{S},5~{R})-2-[8-[3-[[(2~{R},3~{S},4~{R},5~{R})-5-(... -

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Basic information

EntryDatabase: PDB chemical components / ID: K3K
NameName: (2~{R},3~{R},4~{S},5~{R})-2-[8-[3-[[(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methoxy]prop-1-ynyl]-6-azanyl-purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol

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Chemical information

Composition
Formula: C23H26N10O8 / Number of atoms: 67 / Formula weight: 570.515 / Formal charge: 0
Others

6rg9

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: K3K / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6RG9
History
Create componentApr 16, 2019
Initial releaseFeb 19, 2020
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 3.385Nc1ncnc2n(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(cn2)C3C(C(C(O3)COCC#Cc4nc5c(ncnc5n4C6C(C(C(O6)CO)O)O)N)O)O)N

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SMILES CANONICAL

CACTVS 3.385Nc1ncnc2n(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(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)COCC#Cc4nc5c(ncnc5n4[C@H]6[C@@H]([C@@H]([C@H](O6)CO)O)O)N)O)O)N

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InChI

InChI 1.03InChI=1S/C23H26N10O8/c24-18-12-20(28-6-26-18)32(8-30-12)22-16(37)15(36)10(41-22)5-39-3-1-2-11-31-13-19(25)27-7-29-21(13)33(11)23-17(38)14(35)9(4-34)40-23/h6-10,14-17,22-23,34-38H,3-5H2,(H2,24,26,28)(H2,25,27,29)/t9-,10-,14-,15-,16-,17-,22-,23-/m1/s1

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InChIKey

InChI 1.03DDNDMZZNOIOKKS-MKWZPUSRSA-N

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PDB entries

Showing all 1 items

PDB-6rg9:
Crystal structure of NAD kinase 1 from Listeria monocytogenes in complexe with an inhibitor

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