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- ChemComp-YDO: 5'-deoxy-5'-(ethylsulfamamido)adenosine -

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Basic information

EntryDatabase: PDB chemical components / ID: YDO
NameName: 5'-deoxy-5'-(ethylsulfamamido)adenosine

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Chemical information

Composition
Formula: C12H19N7O5S / Number of atoms: 44 / Formula weight: 373.388 / Formal charge: 0
Others

8v5g

Type: non-polymer / PDB classification: HETAIN / Three letter code: YDO / Ideal coordinates details: Corina / Model coordinates PDB-ID: 8V5G
History
Create componentDec 1, 2023
Initial releaseDec 13, 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

ACDLabs 12.01CCNS(=O)(=O)NCC1OC(n2cnc3c(N)ncnc32)C(O)C1O
CACTVS 3.385CCN[S](=O)(=O)NC[CH]1O[CH]([CH](O)[CH]1O)n2cnc3c(N)ncnc23
OpenEye OEToolkits 2.0.7CCNS(=O)(=O)NCC1C(C(C(O1)n2cnc3c2ncnc3N)O)O

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SMILES CANONICAL

CACTVS 3.385CCN[S](=O)(=O)NC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n2cnc3c(N)ncnc23
OpenEye OEToolkits 2.0.7CCNS(=O)(=O)NC[C@@H]1[C@H]([C@H]([C@@H](O1)n2cnc3c2ncnc3N)O)O

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InChI

InChI 1.06InChI=1S/C12H19N7O5S/c1-2-17-25(22,23)18-3-6-8(20)9(21)12(24-6)19-5-16-7-10(13)14-4-15-11(7)19/h4-6,8-9,12,17-18,20-21H,2-3H2,1H3,(H2,13,14,15)/t6-,8-,9-,12-/m1/s1

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InChIKey

InChI 1.06YOSUWZOUTJPARI-WOUKDFQISA-N

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SYSTEMATIC NAME

ACDLabs 12.015'-deoxy-5'-(ethylsulfamamido)adenosine
OpenEye OEToolkits 2.0.7(2~{R},3~{R},4~{S},5~{R})-2-(6-aminopurin-9-yl)-5-[(ethylsulfamoylamino)methyl]oxolane-3,4-diol

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PDB entries

Showing all 1 items

PDB-8v5g:
Crystal Structure of Acetyl-CoA synthetase from Cryptococcus neoformans H99 in complex with an ethylsulfamide AMP inhibitor

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