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- ChemComp-TTZ: N-[(3aS,4R,5S,6S,6aS)-4,5,6-trihydroxy-4-(hydroxymethyl)-4,5,6,6a... -

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Basic information

EntryDatabase: PDB chemical components / ID: TTZ
NameName: N-[(3aS,4R,5S,6S,6aS)-4,5,6-trihydroxy-4-(hydroxymethyl)-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]thiazol-2-yl]-alpha-
Synonyms: N-[(3aS,4R,5S,6S,6aS)-4,5,6-trihydroxy-4-(hydroxymethyl)-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]thiazol-2-yl]-alpha-

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Chemical information

Composition
Formula: C13H22N2O9S / Number of atoms: 47 / Formula weight: 382.387 / Formal charge: 0
OthersType: D-saccharide / PDB classification: ATOMS / Three letter code: TTZ / Ideal coordinates details: OpenEye/OEToolkits V1.4.2
History
Create componentFeb 7, 2007
Modify descriptorJun 4, 2011
Other modificationJul 3, 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 / Brenda / Nikkaji / PubChem / ZINC / 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 10.04OC2C(O)C(O)(C1N=C(SC12)NC3OC(CO)C(O)C(O)C3O)CO
CACTVS 3.341OC[CH]1O[CH](NC2=N[CH]3[CH](S2)[CH](O)[CH](O)[C]3(O)CO)[CH](O)[CH](O)[CH]1O
OpenEye OEToolkits 1.5.0C(C1C(C(C(C(O1)NC2=NC3C(S2)C(C(C3(CO)O)O)O)O)O)O)O

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SMILES CANONICAL

CACTVS 3.341OC[C@H]1O[C@H](NC2=N[C@@H]3[C@H](S2)[C@@H](O)[C@H](O)[C@]3(O)CO)[C@H](O)[C@@H](O)[C@@H]1O
OpenEye OEToolkits 1.5.0C([C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)NC2=N[C@@H]3[C@H](S2)[C@H]([C@@H]([C@@]3(CO)O)O)O)O)O)O)O

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InChI

InChI 1.03InChI=1S/C13H22N2O9S/c16-1-3-4(18)5(19)6(20)11(24-3)15-12-14-9-8(25-12)7(21)10(22)13(9,23)2-17/h3-11,16-23H,1-2H2,(H,14,15)/t3-,4-,5+,6-,7-,8-,9-,10+,11+,13+/m1/s1

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InChIKey

InChI 1.03UISBBVOCYJQFAA-UXTOMXPUSA-N

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SYSTEMATIC NAME

ACDLabs 10.04N-[(3aS,4R,5S,6S,6aS)-4,5,6-trihydroxy-4-(hydroxymethyl)-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]thiazol-2-yl]-alpha-
OpenEye OEToolkits 1.5.0(3aS,4R,5S,6S,6aS)-4-(hydroxymethyl)-2-[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]amino]-3a,5,6,6a-

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PDB-2jg0:
Family 37 trehalase from Escherichia coli in complex with 1- thiatrehazolin

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