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- ChemComp-RUZ: [(2~{R},3~{S},4~{R},5~{R})-5-[7-azanyl-5-(hydroxymethyl)benzimida... -

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Basic information

EntryDatabase: PDB chemical components / ID: RUZ
NameName: [(2~{R},3~{S},4~{R},5~{R})-5-[7-azanyl-5-(hydroxymethyl)benzimidazol-1-yl]-3,4-bis(oxidanyl)oxolan-2-yl]methyl ~{N}-[(2~{S})-2-azanyl-3-oxidanyl-propanoyl]sulfamate
Synonyms: SerS7HMDDA

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Chemical information

Composition
Formula: C16H23N5O9S / Number of atoms: 54 / Formula weight: 461.447 / Formal charge: 0
Others

7ap1

Type: non-polymer / PDB classification: HETAIN / Three letter code: RUZ / Ideal coordinates details: Corina / Model coordinates PDB-ID: 7AP1
History
Create componentOct 21, 2020
Initial releaseNov 11, 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 3.385N[CH](CO)C(=O)N[S](=O)(=O)OC[CH]1O[CH]([CH](O)[CH]1O)n2cnc3cc(CO)cc(N)c23
OpenEye OEToolkits 2.0.7c1c(cc2c(c1N)n(cn2)C3C(C(C(O3)COS(=O)(=O)NC(=O)C(CO)N)O)O)CO

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SMILES CANONICAL

CACTVS 3.385N[C@@H](CO)C(=O)N[S](=O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n2cnc3cc(CO)cc(N)c23
OpenEye OEToolkits 2.0.7c1c(cc2c(c1N)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)COS(=O)(=O)NC(=O)[C@H](CO)N)O)O)CO

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InChI

InChI 1.03InChI=1S/C16H23N5O9S/c17-8-1-7(3-22)2-10-12(8)21(6-19-10)16-14(25)13(24)11(30-16)5-29-31(27,28)20-15(26)9(18)4-23/h1-2,6,9,11,13-14,16,22-25H,3-5,17-18H2,(H,20,26)/t9-,11+,13+,14+,16+/m0/s1

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InChIKey

InChI 1.03YZMBOMBSTSCXHY-LMOQKQACSA-N

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PDB entries

Showing all 1 items

PDB-7ap1:
Klebsiella pneumoniae Seryl-tRNA synthetase in Complex with Compound SerS7HMDDA

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