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HY0 : Summary
Code 
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HY0
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One-letter code
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X
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Molecule name
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HYGROMYCIN B VARIANT
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Synonyms
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(2R,3'R,3aS,4S,4'S,5'R,6R,6'R,7S,7aS)-4-[(1R,2S,3R,5S,6R)-3-azanyl-2,6-dihydroxy-5-(methylamino)cyclohexyl]oxy-6'-[(1S)
-1-azanyl-2-hydroxy-ethyl]-6-(hydroxymethyl)spiro[4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-2,2'-oxane]-3',4',5',
7-tetrol
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Systematic names
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Formula
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C20 H37 N3 O13
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Formal charge
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0
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Molecular weight
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527.52 Da
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SMILES
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| Type | Program | Version | Descriptor |
|---|
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SMILES
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ACDLabs |
12.01 |
O1C4C(OC12OC(C(O)C(O)C2O)C(N)CO)C(O)C(OC4OC3C(O)C(N)CC(NC)C3O)CO |
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SMILES
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CACTVS |
3.370 |
CN[CH]1C[CH](N)[CH](O)[CH](O[CH]2O[CH](CO)[CH](O)[CH]3O[C]4(O[CH]([CH](N)CO)[CH](O)[CH](O)[CH]4O)O[CH]23)[CH]1O |
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SMILES
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OpenEye OEToolkits |
1.7.0 |
CNC1CC(C(C(C1O)OC2C3C(C(C(O2)CO)O)OC4(O3)C(C(C(C(O4)C(CO)N)O)O)O)O)N |
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Canonical SMILES
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CACTVS |
3.370 |
CN[C@H]1C[C@@H](N)[C@H](O)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@@H]3O[C@@]4(O[C@H]([C@@H](N)CO)[C@H](O)[C@H](O)[C@H]4O)O[C@H]23)[C@@H]1O |
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Canonical SMILES
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OpenEye OEToolkits |
1.7.0 |
CN[C@H]1C[C@H]([C@@H]([C@H]([C@@H]1O)O[C@H]2[C@@H]3[C@H]([C@H]([C@H](O2)CO)O)O[C@@]4(O3)[C@@H]([C@H]([C@H]([C@H](O4)[C@H](CO)N)O)O)O)O)N |
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IUPAC InChI | InChI=1S/C20H37N3O13/c1-23-7-2-5(21)9(26)15(10(7)27)33-19-17-16(11(28)8(4-25)32-19)35-20(36-17)18(31)13(30)12(29)14(34-20)6(22)3-24/h5-19,23-31H,2-4,21-22H2,1H3/t5-,6+,7+,8-,9+,10-,11+,12-,13+,14-,15-,16+,17+,18-,19+,20-/m1/s1 |
IUPAC InChI key | GRRNUXAQVGOGFE-XFOBNZBXSA-N |
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wwPDB Information |
Atom count
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73 (36 without Hydrogen)
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Polymer type
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Bound ligand
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Type description
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NON-POLYMER
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Type code
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HETAIN
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Is modified
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No
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Standard parent
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Not Assigned
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Defined at
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2010-11-08
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Last modified at
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2020-06-17
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Status
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Released
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Obsoleted
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Not Assigned
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Protein Data Bank 
