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LAG : Summary
Code
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LAG
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One-letter code
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X
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Molecule name
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MALTOSYL-ALPHA (1,4)-(Z,3S,4S,5R,6R)-3,4,5-TRIHYDROXY-6-HYDROXYMETHYL-PIPERIDIN-2-ONE OXIME
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Synonyms
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MALTOSYL-ALPHA (1,4)-D-GLUCONHYDROXIMO-1,5-LACTAM
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Systematic names
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Formula
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C18 H32 N2 O15
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Formal charge
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0
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Molecular weight
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516.451 Da
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SMILES
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Type | Program | Version | Descriptor |
SMILES
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ACDLabs |
10.04 |
O(C1C(O)C(O)C(=N\O)\NC1CO)C3OC(C(OC2OC(CO)C(O)C(O)C2O)C(O)C3O)CO |
SMILES
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CACTVS |
3.385 |
OC[CH]1NC(=NO)[CH](O)[CH](O)[CH]1O[CH]2O[CH](CO)[CH](O[CH]3O[CH](CO)[CH](O)[CH](O)[CH]3O)[CH](O)[CH]2O |
SMILES
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OpenEye OEToolkits |
1.7.5 |
C(C1C(C(C(C(=NO)N1)O)O)OC2C(C(C(C(O2)CO)OC3C(C(C(C(O3)CO)O)O)O)O)O)O |
Canonical SMILES
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CACTVS |
3.385 |
OC[C@H]1NC(=N\O)/[C@H](O)[C@@H](O)[C@@H]1O[C@H]2O[C@H](CO)[C@@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@H](O)[C@H]2O |
Canonical SMILES
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OpenEye OEToolkits |
1.7.5 |
C([C@@H]1[C@H]([C@@H]([C@H](/C(=N/O)/N1)O)O)O[C@@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O[C@@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O)O)O |
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IUPAC InChI | InChI=1S/C18H32N2O15/c21-1-4-14(9(26)11(28)16(19-4)20-31)34-18-13(30)10(27)15(6(3-23)33-18)35-17-12(29)8(25)7(24)5(2-22)32-17/h4-15,17-18,21-31H,1-3H2,(H,19,20)/t4-,5-,6-,7-,8+,9-,10-,11-,12-,13-,14-,15-,17-,18-/m1/s1 |
IUPAC InChI key | AHRWQUNEPBVNOT-IVJVVCOPSA-N |
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wwPDB Information |
Atom count
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67 (35 without Hydrogen)
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Polymer type
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Saccharide
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Type description
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saccharide
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Type code
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ATOMS
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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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2004-08-05
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Last modified at
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2020-07-23
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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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