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- ChemComp-NMZ: (2S)-4-amino-N-{(1R,2S,3R,4R,5S)-5-amino-3-{[3-O-(2,6-diamino-2,6... -

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Basic information

EntryDatabase: PDB chemical components / ID: NMZ
NameName: (2S)-4-amino-N-{(1R,2S,3R,4R,5S)-5-amino-3-{[3-O-(2,6-diamino-2,6-dideoxy-beta-L-idopyranosyl)-beta-D-ribofuranosyl]oxy
Synonyms: 1-N-[(S)-4-Amino-2-hydroxybutanoyl]-4'-deoxy-4'-fluoro-4'-epineomycin

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Chemical information

Composition
Formula: C27H52FN7O14 / Number of atoms: 101 / Formula weight: 717.739 / Formal charge: 0
Others

4pdq

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: NMZ / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4PDQ
History
Create componentMay 16, 2014
Modify descriptorSep 5, 2014
Initial releaseJan 7, 2015
Modify synonymsJun 5, 2020
External linksUniChem / ChemSpider / 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 12.01FC1C(O)C(N)C(OC1CN)OC4C(N)CC(NC(=O)C(O)CCN)C(O)C4OC3OC(C(OC2OC(CN)C(O)C(O)C2N)C3O)CO
CACTVS 3.385NCC[CH](O)C(=O)N[CH]1C[CH](N)[CH](O[CH]2O[CH](CN)[CH](F)[CH](O)[CH]2N)[CH](O[CH]3O[CH](CO)[CH](O[CH]4O[CH](CN)[CH](O)[CH](O)[CH]4N)[CH]3O)[CH]1O
OpenEye OEToolkits 1.9.2C1C(C(C(C(C1NC(=O)C(CCN)O)O)OC2C(C(C(O2)CO)OC3C(C(C(C(O3)CN)O)O)N)O)OC4C(C(C(C(O4)CN)F)O)N)N

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SMILES CANONICAL

CACTVS 3.385NCC[C@H](O)C(=O)N[C@@H]1C[C@H](N)[C@@H](O[C@H]2O[C@H](CN)[C@H](F)[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]3O)[C@H]1O
OpenEye OEToolkits 1.9.2C1[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[C@@H]3[C@@H]([C@H]([C@@H]([C@@H](O3)CN)O)O)N)O)O[C@@H]4[C@@H]([C@H]([C@H]([C@H](O4)CN)F)O)N)N

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InChI

InChI 1.03InChI=1S/C27H52FN7O14/c28-13-10(4-30)44-25(14(33)18(13)40)47-21-7(32)3-8(35-24(43)9(37)1-2-29)16(38)23(21)49-27-20(42)22(12(6-36)46-27)48-26-15(34)19(41)17(39)11(5-31)45-26/h7-23,25-27,36-42H,1-6,29-34H2,(H,35,43)/t7-,8+,9-,10+,11-,12+,13-,14+,15+,16-,17+,18-,19+,20+,21+,22+,23+,25+,26+,27-/m0/s1

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InChIKey

InChI 1.03VWXJAOATJPQONW-MKAHEPKYSA-N

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SYSTEMATIC NAME

ACDLabs 12.01(2S)-4-amino-N-{(1R,2S,3R,4R,5S)-5-amino-3-{[3-O-(2,6-diamino-2,6-dideoxy-beta-L-idopyranosyl)-beta-D-ribofuranosyl]oxy}-4-[(2,6-diamino-2,4,6-trideoxy-4-fluoro-alpha-D-galactopyranosyl)oxy]-2-hydroxycyclohexyl}-2-hydroxybutanamide
OpenEye OEToolkits 1.9.2(2S)-N-[(1R,2S,3R,4R,5S)-3-[(2S,3R,4S,5R)-4-[(2R,3R,4R,5S,6S)-6-(aminomethyl)-3-azanyl-4,5-bis(oxidanyl)oxan-2-yl]oxy-5-(hydroxymethyl)-3-oxidanyl-oxolan-2-yl]oxy-4-[(2S,3R,4R,5R,6R)-6-(aminomethyl)-3-azanyl-5-fluoranyl-4-oxidanyl-oxan-2-yl]oxy-5-azanyl-2-oxidanyl-cyclohexyl]-4-azanyl-2-oxidanyl-butanamide

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PDB entries

Showing all 1 items

PDB-4pdq:
Crystal structure of the bacterial ribosomal decoding site in complex with 4'-deoxy-4'-fluoro neomycin analog

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