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- ChemComp-B31: (2S)-4-amino-N-[(1R,2S,3R,4R,5S)-5-amino-4-[(2,6-diamino-2,6-dide... -

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Basic information

EntryDatabase: PDB chemical components / ID: B31
NameName: (2S)-4-amino-N-[(1R,2S,3R,4R,5S)-5-amino-4-[(2,6-diamino-2,6-dideoxy-alpha-D-glucopyranosyl)oxy]-2-hydroxy-3-(beta-D-xylofuranosyloxy)cyclohexyl]-2-hydroxybutanamide
Synonyms: Butirosin A

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Chemical information

Composition
Formula: C21H41N5O12 / Number of atoms: 79 / Formula weight: 555.577 / Formal charge: 0
Others

3h8p
PDB Unreleased entry

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: B31 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 3H8P
History
Create componentMay 10, 2009
Modify descriptorJun 4, 2011
Modify synonymsMar 1, 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 10.04O=C(NC3C(O)C(OC1OC(C(O)C1O)CO)C(OC2OC(CN)C(O)C(O)C2N)C(N)C3)C(O)CCN
CACTVS 3.341NCC[CH](O)C(=O)N[CH]1C[CH](N)[CH](O[CH]2O[CH](CN)[CH](O)[CH](O)[CH]2N)[CH](O[CH]3O[CH](CO)[CH](O)[CH]3O)[CH]1O
OpenEye OEToolkits 1.5.0C1C(C(C(C(C1NC(=O)C(CCN)O)O)OC2C(C(C(O2)CO)O)O)OC3C(C(C(C(O3)CN)O)O)N)N

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SMILES CANONICAL

CACTVS 3.341NCC[C@H](O)C(=O)N[C@@H]1C[C@H](N)[C@@H](O[C@H]2O[C@H](CN)[C@@H](O)[C@H](O)[C@H]2N)[C@H](O[C@@H]3O[C@H](CO)[C@H](O)[C@H]3O)[C@H]1O
OpenEye OEToolkits 1.5.0C1[C@@H]([C@H]([C@@H]([C@H]([C@@H]1NC(=O)[C@H](CCN)O)O)O[C@H]2[C@@H]([C@H]([C@H](O2)CO)O)O)O[C@@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CN)O)O)N)N

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InChI

InChI 1.03InChI=1S/C21H41N5O12/c22-2-1-8(28)19(34)26-7-3-6(24)17(37-20-11(25)15(32)13(30)9(4-23)35-20)18(12(7)29)38-21-16(33)14(31)10(5-27)36-21/h6-18,20-21,27-33H,1-5,22-25H2,(H,26,34)/t6-,7+,8-,9+,10+,11+,12-,13+,14-,15+,16+,17+,18+,20+,21-/m0/s1

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InChIKey

InChI 1.03XEQLFNPSYWZPOW-SVRMBHBBSA-N

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SYSTEMATIC NAME

ACDLabs 10.04(2S)-4-amino-N-[(1R,2S,3R,4R,5S)-5-amino-4-[(2,6-diamino-2,6-dideoxy-alpha-D-glucopyranosyl)oxy]-2-hydroxy-3-(beta-D-xylofuranosyloxy)cyclohexyl]-2-hydroxybutanamide
OpenEye OEToolkits 1.5.0(2S)-4-amino-N-[(1R,2S,3R,4R,5S)-5-amino-4-[(2R,3R,4R,5S,6R)-3-amino-6-(aminomethyl)-4,5-dihydroxy-oxan-2-yl]oxy-3-[(2S,3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-2-hydroxy-cyclohexyl]-2-hydroxy-butanamide

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PDB entries

Showing all 1 items

PDB-3tm0:
Crystal Structure of 3',5"-Aminoglycoside Phosphotransferase Type IIIa AMPPNP Butirosin A Complex

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