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- ChemComp-SMI: SPECTINOMYCIN -

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Basic information

EntryDatabase: PDB chemical components / ID: SMI
NameName: spectinomycin
Synonyms: (2R,4aR,5aR,6S,7S,8R,9S,9aR,10aS)-2-methyl-6,8-bis(methylamino)hexahydro-2H-pyrano[2,3-b][1,4]benzodioxine-4,4,4a,7,9(3H,10aH)-pentol
Commentantibiotic*YM

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Chemical information

Composition
Formula: C14H26N2O8 / Number of atoms: 50 / Formula weight: 350.365 / Formal charge: 0
Others

3i0o

Type: NON-POLYMER / PDB classification: HETAD / Three letter code: SMI / Ideal coordinates details: Corina / Model coordinates PDB-ID: 3I0O
History
Create componentJun 30, 2009
Modify descriptorJun 4, 2011
Modify synonymsMar 13, 2021
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 10.04O1C3C(OC2(O)C1OC(C)CC2(O)O)C(NC)C(O)C(NC)C3O
CACTVS 3.341CN[CH]1[CH](O)[CH](NC)[CH]2O[C]3(O)[CH](O[CH](C)CC3(O)O)O[CH]2[CH]1O
OpenEye OEToolkits 1.5.0CC1CC(C2(C(O1)OC3C(C(C(C(C3O2)NC)O)NC)O)O)(O)O

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SMILES CANONICAL

CACTVS 3.341CN[C@@H]1[C@H](O)[C@H](NC)[C@H]2O[C@]3(O)[C@@H](O[C@H](C)CC3(O)O)O[C@@H]2[C@H]1O
OpenEye OEToolkits 1.5.0C[C@@H]1CC([C@]2([C@@H](O1)O[C@@H]3[C@H]([C@@H]([C@@H]([C@@H]([C@H]3O2)NC)O)NC)O)O)(O)O

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InChI

InChI 1.03InChI=1S/C14H26N2O8/c1-5-4-13(19,20)14(21)12(22-5)23-11-9(18)6(15-2)8(17)7(16-3)10(11)24-14/h5-12,15-21H,4H2,1-3H3/t5-,6-,7+,8+,9+,10-,11-,12+,14-/m1/s1

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InChIKey

InChI 1.03JEBSYFSDBYNEEU-GOZOPVAMSA-N

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PDB entries

Showing all 2 items

PDB-3i0o:
Crystal Structure of Spectinomycin Phosphotransferase, APH(9)-Ia, in complex with ADP and Spectinomcyin

PDB-7uy4:
Aminoglycoside-modifying enzyme ANT-3,9 in complex with spectinomycin and AMP-PNP

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