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- ChemComp-KGX: 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: KGX
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-[(2-azanylethylcarbamoylamino)methyl]-3,4-bis(oxidanyl)oxolan- ...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-[(2-azanylethylcarbamoylamino)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: C28H36N14O9 / Number of atoms: 87 / Formula weight: 712.674 / Formal charge: 0
Others

7zzb

Type: non-polymer / PDB classification: HETAIN / Three letter code: KGX / Ideal coordinates details: Corina / Model coordinates PDB-ID: 7ZZB
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 3.385NCCNC(=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)NCCN)O)O)N)CC(=O)O)O)O)N

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SMILES CANONICAL

CACTVS 3.385NCCNC(=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)NCCN)O)O)N)CC(=O)O)O)O)N

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InChI

InChI 1.06InChI=1S/C28H36N14O9/c29-3-4-32-28(49)33-6-12-18(45)21(48)27(50-12)42-14(39-17-23(31)35-10-37-25(17)42)2-1-5-40(8-15(43)44)7-13-19(46)20(47)26(51-13)41-11-38-16-22(30)34-9-36-24(16)41/h9-13,18-21,26-27,45-48H,3-8,29H2,(H,43,44)(H2,30,34,36)(H2,31,35,37)(H2,32,33,49)/t12-,13-,18-,19-,20-,21-,26-,27-/m1/s1

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InChIKey

InChI 1.06NHZDFSAEZKJJHU-GMIOVBLFSA-N

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PDB entries

Showing all 1 items

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

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