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- ChemComp-QXG: 5'-{[(2-amino-3-hydroxybenzene-1-carbonyl)sulfamoyl]amino}-5'-deo... -

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Basic information

EntryDatabase: PDB chemical components / ID: QXG
NameName: 5'-{[(2-amino-3-hydroxybenzene-1-carbonyl)sulfamoyl]amino}-5'-deoxyadenosine

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Chemical information

Composition
Formula: C17H20N8O7S / Number of atoms: 53 / Formula weight: 480.455 / Formal charge: 0
Others

6vhx

Type: non-polymer / PDB classification: HETAIN / Three letter code: QXG / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6VHX
History
Create componentJan 13, 2020
Initial releaseJun 24, 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

ACDLabs 12.01n3(C1OC(C(O)C1O)CNS(NC(c2cccc(c2N)O)=O)(=O)=O)cnc4c(N)ncnc34
CACTVS 3.385Nc1ncnc2n(cnc12)[CH]3O[CH](CN[S](=O)(=O)NC(=O)c4cccc(O)c4N)[CH](O)[CH]3O
OpenEye OEToolkits 2.0.7c1cc(c(c(c1)O)N)C(=O)NS(=O)(=O)NCC2C(C(C(O2)n3cnc4c3ncnc4N)O)O

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SMILES CANONICAL

CACTVS 3.385Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CN[S](=O)(=O)NC(=O)c4cccc(O)c4N)[C@@H](O)[C@H]3O
OpenEye OEToolkits 2.0.7c1cc(c(c(c1)O)N)C(=O)NS(=O)(=O)NC[C@@H]2[C@H]([C@H]([C@@H](O2)n3cnc4c3ncnc4N)O)O

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InChI

InChI 1.03InChI=1S/C17H20N8O7S/c18-10-7(2-1-3-8(10)26)16(29)24-33(30,31)23-4-9-12(27)13(28)17(32-9)25-6-22-11-14(19)20-5-21-15(11)25/h1-3,5-6,9,12-13,17,23,26-28H,4,18H2,(H,24,29)(H2,19,20,21)/t9-,12-,13-,17-/m1/s1

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InChIKey

InChI 1.03CBVBTJCJEIYIFL-DMEFTLKTSA-N

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SYSTEMATIC NAME

ACDLabs 12.015'-{[(2-amino-3-hydroxybenzene-1-carbonyl)sulfamoyl]amino}-5'-deoxyadenosine
OpenEye OEToolkits 2.0.7~{N}-[[(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methylsulfamoyl]-2-azanyl-3-oxidanyl-benzamide

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PDB entries

Showing all 2 items

PDB-6vhv:
Klebsiella oxytoca NpsA in complex with 3-hydroxyanthranilyl-AMSN

PDB-6vhx:
Klebsiella oxytoca NpsA N-terminal subdomain in complex with 3-hydroxyanthranilyl-AMSN

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