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- ChemComp-AM2: APRAMYCIN -

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Basic information

EntryDatabase: PDB chemical components / ID: AM2
NameName: apramycin
Synonyms: NEBRAMYCIN II; 4-O-(3ALPHA-AMINO-6ALPHA-((4-AMINO-4-DEOXY-ALPHA-D-GLUCOPYRANOSYL)OXY)-2,3,4,5ABETA,6,7,8,8AALPHA-OCTAHYDRO-8BETA-HYDROXY-7BETA-(METHYLAMINO)PYRANO(3,2-B)PYRAN-2ALPHA-YL)-2-DEOXY-D-STREPTAMINE
Commentantibiotic*YM

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Chemical information

Composition
Formula: C21H41N5O11 / Number of atoms: 78 / Formula weight: 539.577 / Formal charge: 0
Others

1yrj

Type: NON-POLYMER / PDB classification: HETAD / Three letter code: AM2 / Model coordinates PDB-ID: 1YRJ
History
Create componentFeb 17, 2005
Modify descriptorJun 4, 2011
Modify synonymsMay 26, 2020
External linksUniChem / ChemSpider / ChEBI / ChemicalBook / CompTox / DrugBank / GtoPharmacology / KEGG_Ligand / PubChem / ZINC / 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 10.04O3C(OC1OC(CO)C(N)C(O)C1O)C(NC)C(O)C4OC(OC2C(N)CC(N)C(O)C2O)C(N)CC34
CACTVS 3.341CN[CH]1[CH](O)[CH]2O[CH](O[CH]3[CH](N)C[CH](N)[CH](O)[CH]3O)[CH](N)C[CH]2O[CH]1O[CH]4O[CH](CO)[CH](N)[CH](O)[CH]4O
OpenEye OEToolkits 1.5.0CNC1C(C2C(CC(C(O2)OC3C(CC(C(C3O)O)N)N)N)OC1OC4C(C(C(C(O4)CO)N)O)O)O

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SMILES CANONICAL

CACTVS 3.341CN[C@H]1[C@@H](O)[C@H]2O[C@H](O[C@@H]3[C@@H](N)C[C@@H](N)[C@H](O)[C@H]3O)[C@H](N)C[C@@H]2O[C@@H]1O[C@H]4O[C@H](CO)[C@@H](N)[C@H](O)[C@H]4O
OpenEye OEToolkits 1.5.0CN[C@H]1[C@H]([C@@H]2[C@H](C[C@H]([C@H](O2)O[C@@H]3[C@H](C[C@H]([C@@H]([C@H]3O)O)N)N)N)O[C@@H]1O[C@@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)N)O)O)O

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InChI

InChI 1.03InChI=1S/C21H41N5O11/c1-26-11-14(30)18-8(33-20(11)37-21-16(32)13(29)10(25)9(4-27)34-21)3-7(24)19(36-18)35-17-6(23)2-5(22)12(28)15(17)31/h5-21,26-32H,2-4,22-25H2,1H3/t5-,6+,7-,8+,9-,10-,11+,12+,13+,14-,15-,16-,17-,18+,19+,20-,21-/m1/s1

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InChIKey

InChI 1.03XZNUGFQTQHRASN-XQENGBIVSA-N

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SYSTEMATIC NAME

ACDLabs 10.04(2R,3R,4S,5S,6S)-5-amino-2-{[(2R,3S,4R,4aR,6S,7R,8aS)-7-amino-6-{[(1R,2R,3S,4R,6S)-4,6-diamino-2,3-dihydroxycyclohexyl]oxy}-4-hydroxy-3-(methylamino)octahydropyrano[3,2-b]pyran-2-yl]oxy}-6-(hydroxymethyl)tetrahydro-2H-pyran-3,4-diol (non-preferred name)
OpenEye OEToolkits 1.5.0(2R,3R,4S,5S,6S)-2-[[(2R,3S,4R,4aR,6S,7R,8aS)-7-amino-6-[(1R,2R,3S,4R,6S)-4,6-diamino-2,3-dihydroxy-cyclohexyl]oxy-4-hydroxy-3-methylamino-2,3,4,4a,6,7,8,8a-octahydropyrano[2,3-e]pyran-2-yl]oxy]-5-amino-6-(hydroxymethyl)oxane-3,4-diol

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