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- ChemComp-K28: [(2~{R},3~{R},4~{R},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: K28
NameName: [(2~{R},3~{R},4~{R},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]methyl-methyl-amino]prop-1-ynyl]-6-azanyl-purin-9-yl]-5-(hydroxymethyl)-4- ...Name: [(2~{R},3~{R},4~{R},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]methyl-methyl-amino]prop-1-ynyl]-6-azanyl-purin-9-yl]-5-(hydroxymethyl)-4-oxidanyl-oxolan-3-yl] dihydrogen phosphate

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Chemical information

Composition
Formula: C24H30N11O10P / Number of atoms: 76 / Formula weight: 663.536 / Formal charge: 0
Others

6rgf

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: K28 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6RGF
History
Create componentApr 16, 2019
Initial releaseMay 13, 2020
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 3.385CN(CC#Cc1nc2c(N)ncnc2n1[CH]3O[CH](CO)[CH](O)[CH]3O[P](O)(O)=O)C[CH]4O[CH]([CH](O)[CH]4O)n5cnc6c(N)ncnc56
OpenEye OEToolkits 2.0.7CN(CC#Cc1nc2c(ncnc2n1C3C(C(C(O3)CO)O)OP(=O)(O)O)N)CC4C(C(C(O4)n5cnc6c5ncnc6N)O)O

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SMILES CANONICAL

CACTVS 3.385CN(CC#Cc1nc2c(N)ncnc2n1[C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O[P](O)(O)=O)C[C@H]4O[C@H]([C@H](O)[C@@H]4O)n5cnc6c(N)ncnc56
OpenEye OEToolkits 2.0.7CN(CC#Cc1nc2c(ncnc2n1[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O)OP(=O)(O)O)N)C[C@@H]4[C@H]([C@H]([C@@H](O4)n5cnc6c5ncnc6N)O)O

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InChI

InChI 1.03InChI=1S/C24H30N11O10P/c1-33(5-10-15(37)17(39)23(43-10)34-9-31-13-19(25)27-7-29-21(13)34)4-2-3-12-32-14-20(26)28-8-30-22(14)35(12)24-18(45-46(40,41)42)16(38)11(6-36)44-24/h7-11,15-18,23-24,36-39H,4-6H2,1H3,(H2,25,27,29)(H2,26,28,30)(H2,40,41,42)/t10-,11-,15-,16-,17-,18-,23-,24-/m1/s1

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InChIKey

InChI 1.03LZWZGJMZXMPLGZ-KRSQEUQLSA-N

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PDB entries

Showing all 1 items

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

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