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- ChemComp-LHA: DOUBLY FUNCTIONALIZED PAROMOMYCIN PM-II-162 -

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Basic information

EntryDatabase: PDB chemical components / ID: LHA
NameName: doubly functionalized paromomycin pm-ii-162
Synonyms: (2S)-4-AMINO-N-[(1R,2S,3R,4R,5S)-5-AMINO-4-[(2-AMINO-2-DEOXY-ALPHA-D-GLUCOPYRANOSYL)OXY]-3-{[3-O-(2,6-DIAMINO-2,6-DIDEO

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BIRD information

TypeAminoglycoside / Antimicrobial / Antiparasitic / Antibiotic
DownloadsMolecular definition / Chemical definition
Source
  • Streptomyces rimosus subsp. paromomycinus (bacteria), :

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Chemical information

Composition
Formula: C37H65N7O16 / Number of atoms: 125 / Formula weight: 863.949 / Formal charge: 0
OthersType: NON-POLYMER / PDB classification: HETAIN / Three letter code: LHA / Ideal coordinates details: Corina V3.40
History
Create componentJun 5, 2007
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(NC5C(O)C(OC3OC(C(OC1OC(CN)C(O)C(O)C1N)C3OCCNCCc2ccccc2)CO)C(OC4OC(CO)C(O)C(O)C4N)C(N)C5)C(O)CCN
CACTVS 3.341NCC[CH](O)C(=O)N[CH]1C[CH](N)[CH](O[CH]2O[CH](CO)[CH](O)[CH](O)[CH]2N)[CH](O[CH]3O[CH](CO)[CH](O[CH]4O[CH](CN)[CH](O)[CH](O)[CH]4N)[CH]3OCCNCCc5ccccc5)[CH]1O
OpenEye OEToolkits 1.5.0c1ccc(cc1)CCNCCOC2C(C(OC2OC3C(C(CC(C3OC4C(C(C(C(O4)CO)O)O)N)N)NC(=O)C(CCN)O)O)CO)OC5C(C(C(C(O5)CN)O)O)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](CO)[C@@H](O)[C@H](O)[C@H]2N)[C@H](O[C@@H]3O[C@H](CO)[C@@H](O[C@H]4O[C@@H](CN)[C@@H](O)[C@H](O)[C@H]4N)[C@H]3OCCNCCc5ccccc5)[C@H]1O
OpenEye OEToolkits 1.5.0c1ccc(cc1)CCNCCO[C@@H]2[C@@H]([C@H](O[C@H]2O[C@@H]3[C@H]([C@@H](C[C@@H]([C@H]3O[C@@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)N)N)NC(=O)[C@H](CCN)O)O)CO)O[C@@H]5[C@@H]([C@H]([C@@H]([C@@H](O5)CN)O)O)N

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InChI

InChI 1.03InChI=1S/C37H65N7O16/c38-8-6-19(47)34(53)44-18-12-17(40)30(58-36-24(42)29(52)27(50)21(14-45)56-36)32(25(18)48)60-37-33(54-11-10-43-9-7-16-4-2-1-3-5-16)31(22(15-46)57-37)59-35-23(41)28(51)26(49)20(13-39)55-35/h1-5,17-33,35-37,43,45-52H,6-15,38-42H2,(H,44,53)/t17-,18+,19-,20-,21+,22+,23+,24+,25-,26+,27+,28+,29+,30+,31+,32+,33+,35+,36+,37-/m0/s1

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InChIKey

InChI 1.03KITFYJSEQIOMTC-AFTVZRPJSA-N

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SYSTEMATIC NAME

ACDLabs 10.04(2S)-4-amino-N-[(1R,2S,3R,4R,5S)-5-amino-4-[(2-amino-2-deoxy-alpha-D-glucopyranosyl)oxy]-3-{[3-O-(2,6-diamino-2,6-dideoxy-beta-L-idopyranosyl)-2-O-{2-[(2-phenylethyl)amino]ethyl}-beta-D-ribofuranosyl]oxy}-2-hydroxycyclohexyl]-2-hydroxybutanamide
OpenEye OEToolkits 1.5.0(2S)-4-amino-N-[(1R,2S,3R,4R,5S)-5-amino-3-[(2S,3R,4R,5R)-4-[(2R,3R,4R,5S,6S)-3-amino-6-(aminomethyl)-4,5-dihydroxy-oxan-2-yl]oxy-5-(hydroxymethyl)-3-[2-(phenethylamino)ethoxy]oxolan-2-yl]oxy-4-[(2S,3R,4R,5S,6R)-3-amino-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-hydroxy-cyclohexyl]-2-hydroxy-butanamide

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PDB entries

Showing all 1 items

PDB-2pwt:
Crystal structure of the bacterial ribosomal decoding site complexed with aminoglycoside containing the L-HABA group

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