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- ChemComp-KSG: (1S,2R,3S,4R,5S,6S)-2,3,4,5,6-PENTAHYDROXYCYCLOHEXYL -

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Basic information

EntryDatabase: PDB chemical components / ID: KSG
NameName: (1S,2R,3S,4R,5S,6S)-2,3,4,5,6-pentahydroxycyclohexyl / Synonyms: KASUGAMYCIN

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Chemical information

Composition
Formula: C14H25N3O9 / Number of atoms: 51 / Formula weight: 379.363 / Formal charge: 0
Others

2hhh

Type: NON-POLYMER / PDB classification: HETAD / Three letter code: KSG / Model coordinates PDB-ID: 2HHH
History
Create componentAug 2, 2006
Modify descriptorJun 4, 2011
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

ACDLabs 10.04O=C(O)C(=[N@H])NC2C(OC(OC1C(O)C(O)C(O)C(O)C1O)C(N)C2)C
CACTVS 3.341C[CH]1O[CH](O[CH]2[CH](O)[CH](O)[CH](O)[CH](O)[CH]2O)[CH](N)C[CH]1NC(=N)C(O)=O
OpenEye OEToolkits 1.5.0[H]N=C(C(=O)O)NC1CC(C(OC1C)OC2C(C(C(C(C2O)O)O)O)O)N

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SMILES CANONICAL

CACTVS 3.341C[C@H]1O[C@H](O[C@@H]2[C@@H](O)[C@@H](O)[C@H](O)[C@H](O)[C@H]2O)[C@@H](N)C[C@@H]1NC(=N)C(O)=O
OpenEye OEToolkits 1.5.0[H]/N=C(/C(=O)O)\N[C@H]1C[C@@H]([C@H](O[C@@H]1C)OC2[C@H]([C@H](C([C@@H]([C@H]2O)O)O)O)O)N

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InChI

InChI 1.03InChI=1S/C14H25N3O9/c1-3-5(17-12(16)13(23)24)2-4(15)14(25-3)26-11-9(21)7(19)6(18)8(20)10(11)22/h3-11,14,18-22H,2,15H2,1H3,(H2,16,17)(H,23,24)/t3-,4+,5+,6-,7+,8+,9-,10+,11+,14-/m1/s1

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InChIKey

InChI 1.03PVTHJAPFENJVNC-MHRBZPPQSA-N

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SYSTEMATIC NAME

ACDLabs 10.04(1S,2R,3S,4R,5S,6S)-2,3,4,5,6-pentahydroxycyclohexyl 2-amino-4-{[(Z)-carboxy(imino)methyl]amino}-2,3,4,6-tetradeoxy-alpha-D-arabino-hexopyranoside
OpenEye OEToolkits 1.5.02-[[(2R,3S,5S,6R)-5-amino-2-methyl-6-[(2R,3S,5S,6S)-2,3,4,5,6-pentahydroxycyclohexyl]oxy-oxan-3-yl]amino]-2-imino-ethanoic acid

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PDB entries

Showing all 4 items

PDB-2hhh:
Crystal structure of kasugamycin bound to the 30S ribosomal subunit

PDB-4v4h:
Crystal structure of the bacterial ribosome from Escherichia coli in complex with the antibiotic kasugamyin at 3.5A resolution.

PDB-8cep:
Kasugamycin bound to the 30S body

PDB-9fco:
Structure of E. coli 30S-IF1-IF3-mRNA-Kasugamycin complex

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