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MA8 : Summary
Code 
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MA8
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One-letter code
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X
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Molecule name
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(1S,2R,3R,4S,5S,6R)-2,3,4,5,6-pentahydroxycyclohexyl 2-(L-cysteinylamino)-2-deoxy-alpha-D-glucopyranoside
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Synonyms
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(2S,3R,5S,6S)-2,3,4,5,6-PENTAHYDROXYCYCLOHEXYL 2-(L-CYSTEINYLAMINO)-2-DEOXY-ALPHA-L-GLUCOPYRANOSIDE
(1S,2R,3R,4S,5S,6R)-2,3,4,5,6-pentahydroxycyclohexyl 2-(L-cysteinylamino)-2-deoxy-alpha-D-glucoside
(1S,2R,3R,4S,5S,6R)-2,3,4,5,6-pentahydroxycyclohexyl 2-(L-cysteinylamino)-2-deoxy-D-glucoside
(1S,2R,3R,4S,5S,6R)-2,3,4,5,6-pentahydroxycyclohexyl 2-(L-cysteinylamino)-2-deoxy-glucoside
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Systematic names
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Formula
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C15 H28 N2 O11 S
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Formal charge
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0
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Molecular weight
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444.455 Da
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SMILES
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| Type | Program | Version | Descriptor |
|---|
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SMILES
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ACDLabs |
10.04 |
O=C(NC2C(O)C(O)C(OC2OC1C(O)C(O)C(O)C(O)C1O)CO)C(N)CS |
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SMILES
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CACTVS |
3.341 |
N[CH](CS)C(=O)N[CH]1[CH](O)[CH](O)[CH](CO)O[CH]1O[CH]2[CH](O)[CH](O)[CH](O)[CH](O)[CH]2O |
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SMILES
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OpenEye OEToolkits |
1.5.0 |
C(C1C(C(C(C(O1)OC2C(C(C(C(C2O)O)O)O)O)NC(=O)C(CS)N)O)O)O |
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Canonical SMILES
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CACTVS |
3.341 |
N[C@@H](CS)C(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]1O[C@H]2[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@H]2O |
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Canonical SMILES
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OpenEye OEToolkits |
1.5.0 |
C([C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)OC2[C@@H]([C@@H](C([C@@H]([C@H]2O)O)O)O)O)NC(=O)[C@H](CS)N)O)O)O |
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IUPAC InChI | InChI=1S/C15H28N2O11S/c16-3(2-29)14(26)17-5-7(20)6(19)4(1-18)27-15(5)28-13-11(24)9(22)8(21)10(23)12(13)25/h3-13,15,18-25,29H,1-2,16H2,(H,17,26)/t3-,4+,5+,6+,7+,8-,9-,10+,11+,12+,13-,15+/m0/s1 |
IUPAC InChI key | ZGXSCMBZZVXWGF-BSEFFJTHSA-N |
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wwPDB Information |
Atom count
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57 (29 without Hydrogen)
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Polymer type
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Saccharide
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Type description
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D-saccharide
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Type code
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ATOMS
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Is modified
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Yes
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Standard parent
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NDG
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Defined at
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2005-09-26
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Last modified at
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2020-07-17
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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 
