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- ChemComp-MA8: (1S,2R,3R,4S,5S,6R)-2,3,4,5,6-pentahydroxycyclohexyl 2-(L-cystein... -

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Basic information

EntryDatabase: PDB chemical components / ID: MA8
NameName: (1S,2R,3R,4S,5S,6R)-2,3,4,5,6-pentahydroxycyclohexyl 2-(L-cysteinylamino)-2-deoxy-alpha-D-glucopyranoside
Synonyms: (2S,3R,5S,6S)-2,3,4,5,6-PENTAHYDROXYCYCLOHEXYL 2-(L-CYSTEINYLAMINO)-2-DEOXY-ALPHA-L-GLUCOPYRANOSIDE;

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Chemical information

Composition
Formula: C15H28N2O11S / Number of atoms: 57 / Formula weight: 444.455 / Formal charge: 0
Others

2c27

NDG

Type: D-saccharide / PDB classification: ATOMS / Three letter code: MA8 / Ideal coordinates details: OpenEye/OEToolkits V1.4.2 / Model coordinates PDB-ID: 2C27 / Parent comp.: NDG
History
Create componentSep 26, 2005
Modify descriptorJun 4, 2011
Other modificationJul 3, 2020
Modify parent residueJul 17, 2020
Modify nameJul 17, 2020
Modify synonymsJul 17, 2020
Modify internal typeJul 17, 2020
Modify linking typeJul 17, 2020
Modify atom idJul 17, 2020
Modify component atom idJul 17, 2020
Modify leaving atom flagJul 17, 2020
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

ACDLabs 10.04O=C(NC2C(O)C(O)C(OC2OC1C(O)C(O)C(O)C(O)C1O)CO)C(N)CS
CACTVS 3.341N[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
OpenEye OEToolkits 1.5.0C(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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SMILES CANONICAL

CACTVS 3.341N[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
OpenEye OEToolkits 1.5.0C([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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InChI

InChI 1.03InChI=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

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InChIKey

InChI 1.03ZGXSCMBZZVXWGF-BSEFFJTHSA-N

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SYSTEMATIC NAME

ACDLabs 10.04(1S,2R,3R,4S,5S,6R)-2,3,4,5,6-pentahydroxycyclohexyl 2-(L-cysteinylamino)-2-deoxy-alpha-D-glucopyranoside
OpenEye OEToolkits 1.5.0(2R)-2-amino-N-[(2R,3R,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[(2R,3S,5R,6R)-2,3,4,5,6-pentahydroxycyclohexyl]oxy-

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PDB entries

Showing all 1 items

PDB-2c27:
The Structure of Mycothiol Synthase in Complex with des- AcetylMycothiol and CoenzymeA.

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