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- ChemComp-95H: ~{N}-[(1~{R},2~{R})-1-[(2~{R},3~{R},4~{S},5~{R},6~{R})-6-methylsu... -

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Basic information

EntryDatabase: PDB chemical components / ID: 95H
NameName: ~{N}-[(1~{R},2~{R})-1-[(2~{R},3~{R},4~{S},5~{R},6~{R})-6-methylsulfanyl-3,4,5-tris(oxidanyl)oxan-2-yl]-2-oxidanyl-propy
Synonyms: RB02

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Chemical information

Composition
Formula: C16H22N2O8S / Number of atoms: 49 / Formula weight: 402.419 / Formal charge: 0
Others

5nrg

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 95H / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5NRG
History
Create componentApr 23, 2017
Initial releaseAug 9, 2017
Modify synonymsJun 5, 2020
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 3.385CS[CH]1O[CH]([CH](O)[CH](O)[CH]1O)[CH](NC(=O)c2ccc(cc2)[N+]([O-])=O)[CH](C)O
OpenEye OEToolkits 2.0.6CC(C(C1C(C(C(C(O1)SC)O)O)O)NC(=O)c2ccc(cc2)[N+](=O)[O-])O

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SMILES CANONICAL

CACTVS 3.385CS[C@H]1O[C@@H]([C@H](O)[C@H](O)[C@H]1O)[C@H](NC(=O)c2ccc(cc2)[N+]([O-])=O)[C@@H](C)O
OpenEye OEToolkits 2.0.6C[C@H]([C@H]([C@@H]1[C@@H]([C@@H]([C@H]([C@H](O1)SC)O)O)O)NC(=O)c2ccc(cc2)[N+](=O)[O-])O

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InChI

InChI 1.03InChI=1S/C16H22N2O8S/c1-7(19)10(14-12(21)11(20)13(22)16(26-14)27-2)17-15(23)8-3-5-9(6-4-8)18(24)25/h3-7,10-14,16,19-22H,1-2H3,(H,17,23)/t7-,10-,11+,12-,13-,14-,16-/m1/s1

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InChIKey

InChI 1.03KAMQPAUJKUPLQE-CVTPPLIDSA-N

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PDB entries

Showing all 1 items

PDB-5nrg:
The crystal structure of the large ribosomal subunit of Staphylococcus aureus in complex with RB02

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