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KPM : Summary
Code
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KPM
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One-letter code
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X
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Molecule name
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2-(acetylamino)-4-O-{2-(acetylamino)-4,6-O-[(1S)-1-carboxyethylidene]-2-deoxy-beta-D-mannopyranosyl}-2-deoxy-beta-D-glucopyranose
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Systematic names
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Formula
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C19 H30 N2 O13
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Formal charge
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0
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Molecular weight
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494.447 Da
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SMILES
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Type | Program | Version | Descriptor |
SMILES
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ACDLabs |
12.01 |
CC(=O)NC1C(C(C(OC1O)CO)OC3OC2COC(C(O)=O)(C)OC2C(O)C3NC(C)=O)O |
SMILES
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CACTVS |
3.385 |
CC(=O)N[CH]1[CH](O)O[CH](CO)[CH](O[CH]2O[CH]3CO[C](C)(O[CH]3[CH](O)[CH]2NC(C)=O)C(O)=O)[CH]1O |
SMILES
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OpenEye OEToolkits |
2.0.6 |
CC(=O)NC1C(C(C(OC1O)CO)OC2C(C(C3C(O2)COC(O3)(C)C(=O)O)O)NC(=O)C)O |
Canonical SMILES
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CACTVS |
3.385 |
CC(=O)N[C@H]1[C@H](O)O[C@H](CO)[C@@H](O[C@@H]2O[C@@H]3CO[C@@](C)(O[C@H]3[C@H](O)[C@@H]2NC(C)=O)C(O)=O)[C@@H]1O |
Canonical SMILES
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OpenEye OEToolkits |
2.0.6 |
CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@H]1O)CO)O[C@H]2[C@H]([C@H]([C@H]3[C@H](O2)CO[C@](O3)(C)C(=O)O)O)NC(=O)C)O |
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IUPAC InChI | InChI=1S/C19H30N2O13/c1-6(23)20-10-12(25)14(8(4-22)31-16(10)27)33-17-11(21-7(2)24)13(26)15-9(32-17)5-30-19(3,34-15)18(28)29/h8-17,22,25-27H,4-5H2,1-3H3,(H,20,23)(H,21,24)(H,28,29)/t8-,9-,10-,11+,12-,13-,14-,15-,16-,17+,19+/m1/s1 |
IUPAC InChI key | ZDEWQEOMIIQXJL-JRZDJGMASA-N |
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wwPDB Information |
Atom count
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64 (34 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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2017-12-06
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Last modified at
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2018-03-16
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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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