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

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Basic information

EntryDatabase: PDB chemical components / ID: SJP
NameName: (2R,3R)-4-amino-N-[(1R,2S,3R,4R,5S)-5-amino-4-[(2,6-diamino-2,3,4,6-tetradeoxy-alpha-D-erythro-hexopyranosyl)oxy]-3-{[3-O-(2,6-diamino-2,3,4,6-tetradeoxy-beta-L-threo-hexopyranosyl)-beta-D- ...Name: (2R,3R)-4-amino-N-[(1R,2S,3R,4R,5S)-5-amino-4-[(2,6-diamino-2,3,4,6-tetradeoxy-alpha-D-erythro-hexopyranosyl)oxy]-3-{[3-O-(2,6-diamino-2,3,4,6-tetradeoxy-beta-L-threo-hexopyranosyl)-beta-D-ribofuranosyl]oxy}-2-hydroxycyclohexyl]-3-fluoro-2-hydroxybutanamide

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Chemical information

Composition
Formula: C27H52FN7O11 / Number of atoms: 98 / Formula weight: 669.74 / Formal charge: 0
Others

3wru

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: SJP / Ideal coordinates details: Corina / Model coordinates PDB-ID: 3WRU
History
Create componentMar 5, 2014
Initial releaseNov 5, 2014
Other modificationJun 1, 2020
External linksUniChem / ChemSpider / PubChem / SureChEMBL / 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 12.01FC(CN)C(O)C(=O)NC4C(O)C(OC2OC(C(OC1OC(CN)CCC1N)C2O)CO)C(OC3OC(CN)CCC3N)C(N)C4
CACTVS 3.385NC[CH](F)[CH](O)C(=O)N[CH]1C[CH](N)[CH](O[CH]2O[CH](CN)CC[CH]2N)[CH](O[CH]3O[CH](CO)[CH](O[CH]4O[CH](CN)CC[CH]4N)[CH]3O)[CH]1O
OpenEye OEToolkits 1.7.6C1CC(C(OC1CN)OC2C(CC(C(C2OC3C(C(C(O3)CO)OC4C(CCC(O4)CN)N)O)O)NC(=O)C(C(CN)F)O)N)N

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SMILES CANONICAL

CACTVS 3.385NC[C@@H](F)[C@H](O)C(=O)N[C@@H]1C[C@H](N)[C@@H](O[C@H]2O[C@H](CN)CC[C@H]2N)[C@H](O[C@@H]3O[C@H](CO)[C@@H](O[C@H]4O[C@@H](CN)CC[C@H]4N)[C@H]3O)[C@H]1O
OpenEye OEToolkits 1.7.6C1C[C@H]([C@H](O[C@@H]1CN)O[C@@H]2[C@H](C[C@H]([C@@H]([C@H]2O[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O[C@@H]4[C@@H](CC[C@@H](O4)CN)N)O)O)NC(=O)[C@H]([C@@H](CN)F)O)N)N

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InChI

InChI 1.03InChI=1S/C27H52FN7O11/c28-12(8-31)18(37)24(40)35-16-5-15(34)21(44-25-13(32)3-1-10(6-29)41-25)23(19(16)38)46-27-20(39)22(17(9-36)43-27)45-26-14(33)4-2-11(7-30)42-26/h10-23,25-27,36-39H,1-9,29-34H2,(H,35,40)/t10-,11+,12+,13+,14+,15-,16+,17+,18-,19-,20+,21+,22+,23+,25+,26+,27-/m0/s1

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InChIKey

InChI 1.03XWTWBGQMVSXRIE-ZLDKHCKJSA-N

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SYSTEMATIC NAME

ACDLabs 12.01(2R,3R)-4-amino-N-[(1R,2S,3R,4R,5S)-5-amino-4-[(2,6-diamino-2,3,4,6-tetradeoxy-alpha-D-erythro-hexopyranosyl)oxy]-3-{[3-O-(2,6-diamino-2,3,4,6-tetradeoxy-beta-L-threo-hexopyranosyl)-beta-D-ribofuranosyl]oxy}-2-hydroxycyclohexyl]-3-fluoro-2-hydroxybutanamide
OpenEye OEToolkits 1.7.6(2R,3R)-N-[(1R,2S,3R,4R,5S)-4-[(2R,3R,6S)-6-(aminomethyl)-3-azanyl-oxan-2-yl]oxy-3-[(2S,3R,4S,5R)-4-[(2R,3R,6R)-6-(aminomethyl)-3-azanyl-oxan-2-yl]oxy-5-(hydroxymethyl)-3-oxidanyl-oxolan-2-yl]oxy-5-azanyl-2-oxidanyl-cyclohexyl]-4-azanyl-3-fluoranyl-2-oxidanyl-butanamide

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PDB entries

Showing all 1 items

PDB-3wru:
Crystal structure of the bacterial ribosomal decoding site in complex with synthetic aminoglycoside with F-HABA group

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