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- ChemComp-AB6: (2R)-4-AMINO-N-((1R,2S,3R,4R,5S)-5-AMINO-4-[(2-AMINO-2-DEOXY-ALPH... -

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Basic information

EntryDatabase: PDB chemical components / ID: AB6
NameName: (2R)-4-amino-N-((1R,2S,3R,4R,5S)-5-amino-4-[(2-amino-2-deoxy-alpha-D-glucopyranosyl)oxy]-2-{2-[(3-aminopropyl)amino]ethoxy}-3-hydroxycyclohexyl)-2-hydroxybutanamide

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Chemical information

Composition
Formula: C21H44N6O9 / Number of atoms: 80 / Formula weight: 524.609 / Formal charge: 0
Others

2f4u

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: AB6 / Model coordinates PDB-ID: 2F4U
History
Create componentJan 5, 2006
Modify descriptorJun 4, 2011
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(NC2CC(N)C(OC1OC(C(O)C(O)C1N)CO)C(O)C2OCCNCCCN)C(O)CCN
CACTVS 3.341NCCCNCCO[CH]1[CH](O)[CH](O[CH]2O[CH](CO)[CH](O)[CH](O)[CH]2N)[CH](N)C[CH]1NC(=O)[CH](O)CCN
OpenEye OEToolkits 1.5.0C1C(C(C(C(C1NC(=O)C(CCN)O)OCCNCCCN)O)OC2C(C(C(C(O2)CO)O)O)N)N

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SMILES CANONICAL

CACTVS 3.341NCCCNCCO[C@@H]1[C@@H](O)[C@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2N)[C@@H](N)C[C@H]1NC(=O)[C@H](O)CCN
OpenEye OEToolkits 1.5.0C1[C@@H]([C@H]([C@@H]([C@H]([C@@H]1NC(=O)[C@@H](CCN)O)OCCNCCCN)O)O[C@@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)N)N

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InChI

InChI 1.03InChI=1S/C21H44N6O9/c22-3-1-5-26-6-7-34-19-11(27-20(33)12(29)2-4-23)8-10(24)18(17(19)32)36-21-14(25)16(31)15(30)13(9-28)35-21/h10-19,21,26,28-32H,1-9,22-25H2,(H,27,33)/t10-,11+,12+,13+,14+,15+,16+,17-,18+,19-,21+/m0/s1

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InChIKey

InChI 1.03MJKNCJCIMZKDAF-BORACOTDSA-N

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SYSTEMATIC NAME

ACDLabs 10.04(2R)-4-amino-N-[(1R,2S,3R,4R,5S)-5-amino-4-[(2-amino-2-deoxy-alpha-D-glucopyranosyl)oxy]-2-{2-[(3-aminopropyl)amino]ethoxy}-3-hydroxycyclohexyl]-2-hydroxybutanamide
OpenEye OEToolkits 1.5.0(2R)-4-amino-N-[(1R,2S,3R,4R,5S)-5-amino-4-[(2S,3R,4R,5S,6R)-3-amino-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-[2-(3-aminopropylamino)ethoxy]-3-hydroxy-cyclohexyl]-2-hydroxy-butanamide

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PDB entries

Showing all 1 items

PDB-2f4u:
Asite RNA + designer antibiotic

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