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- ChemComp-HJO: N-[(1R,2R,3R,4S,5S)-4-[(2R,3R,6S)-6-(aminomethyl)-3-azanyl-oxan-2... -

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Basic information

EntryDatabase: PDB chemical components / ID: HJO
NameName: N-[(1R,2R,3R,4S,5S)-4-[(2R,3R,6S)-6-(aminomethyl)-3-azanyl-oxan-2-yl]oxy-5-azanyl-2-[(2R,3R,4R)-5-methyl-4-(methylamino)-3,5-bis(oxidanyl)oxan-2-yl]oxy-3-oxidanyl-cyclohexyl]ethanamide

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Chemical information

Composition
Formula: C21H41N5O8 / Number of atoms: 75 / Formula weight: 491.579 / Formal charge: 0
Others

7duh

Type: non-polymer / PDB classification: HETAIN / Three letter code: HJO / Ideal coordinates details: Corina / Model coordinates PDB-ID: 7DUH
History
Create componentJan 15, 2021
Modify formulaFeb 5, 2021
Modify nameFeb 5, 2021
Modify atom idFeb 5, 2021
Initial releaseJan 26, 2022
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

CACTVS 3.385CN[CH]1[CH](O)[CH](OC[C]1(C)O)O[CH]2[CH](O)[CH](O[CH]3O[CH](CN)CC[CH]3N)[CH](N)C[CH]2NC(C)=O
OpenEye OEToolkits 2.0.7CC(=O)NC1CC(C(C(C1OC2C(C(C(CO2)(C)O)NC)O)O)OC3C(CCC(O3)CN)N)N

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SMILES CANONICAL

CACTVS 3.385CN[C@@H]1[C@@H](O)[C@H](OC[C@]1(C)O)O[C@H]2[C@H](O)[C@@H](O[C@H]3O[C@H](CN)CC[C@H]3N)[C@@H](N)C[C@H]2NC(C)=O
OpenEye OEToolkits 2.0.7CC(=O)N[C@@H]1C[C@@H]([C@@H]([C@H]([C@@H]1O[C@@H]2[C@@H]([C@H](C(CO2)(C)O)NC)O)O)O[C@@H]3[C@@H](CC[C@H](O3)CN)N)N

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InChI

InChI 1.03InChI=1S/C21H41N5O8/c1-9(27)26-13-6-12(24)16(33-19-11(23)5-4-10(7-22)32-19)14(28)17(13)34-20-15(29)18(25-3)21(2,30)8-31-20/h10-20,25,28-30H,4-8,22-24H2,1-3H3,(H,26,27)/t10-,11+,12-,13+,14+,15+,16-,17+,18+,19+,20+,21-/m0/s1

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InChIKey

InChI 1.03NVWHEJSLTXSZGG-RKWCMCGNSA-N

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PDB entries

Showing all 1 items

PDB-7duh:
Crystal structure of the Thermus thermophilus (HB8) 30S ribosomal subunit with mRNA and cognate transfer RNA anticodon stem-loop and sisomicin derivative N1''AC bound

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