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- ChemComp-HJR: N-[(1R,2R,3R,4S,5R)-4-[(2R,6S)-6-(aminomethyl)oxan-2-yl]oxy-5-aza... -

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Basic information

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

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Chemical information

Composition
Formula: C20H37F3N4O8S / Number of atoms: 73 / Formula weight: 550.59 / Formal charge: 0
Others

7dug

Type: non-polymer / PDB classification: HETAIN / Three letter code: HJR / Ideal coordinates details: Corina / Model coordinates PDB-ID: 7DUG
History
Create componentJan 15, 2021
Modify formulaJan 26, 2021
Modify nameJan 26, 2021
Modify atom idJan 26, 2021
Initial releaseJan 12, 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]1C[CH](OC[C]1(C)O)O[CH]2[CH](O)[CH](O[CH]3CCC[CH](CN)O3)[CH](N)C[CH]2N[S](=O)(=O)C(F)(F)F
OpenEye OEToolkits 2.0.7CC1(COC(CC1NC)OC2C(CC(C(C2O)OC3CCCC(O3)CN)N)NS(=O)(=O)C(F)(F)F)O

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SMILES CANONICAL

CACTVS 3.385CN[C@H]1C[C@H](OC[C@]1(C)O)O[C@H]2[C@H](O)[C@@H](O[C@@H]3CCC[C@@H](CN)O3)[C@H](N)C[C@H]2N[S](=O)(=O)C(F)(F)F
OpenEye OEToolkits 2.0.7C[C@@]1(CO[C@@H](C[C@@H]1NC)O[C@@H]2[C@@H](C[C@H]([C@@H]([C@H]2O)O[C@@H]3CCC[C@H](O3)CN)N)NS(=O)(=O)C(F)(F)F)O

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InChI

InChI 1.03InChI=1S/C20H37F3N4O8S/c1-19(29)9-32-15(7-13(19)26-2)35-18-12(27-36(30,31)20(21,22)23)6-11(25)17(16(18)28)34-14-5-3-4-10(8-24)33-14/h10-18,26-29H,3-9,24-25H2,1-2H3/t10-,11+,12+,13-,14+,15+,16+,17-,18+,19-/m0/s1

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InChIKey

InChI 1.03KKFADIKIUKLKMG-OOFUMXBDSA-N

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PDB entries

Showing all 1 items

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

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