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- ChemComp-DBC: (4S,5S)-4,5-BIS(MERCAPTOMETHYL)-1,3-DIOXOLAN-2-OL -

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Basic information

EntryDatabase: PDB chemical components / ID: DBC
NameName: (4S,5S)-4,5-bis(mercaptomethyl)-1,3-dioxolan-2-ol

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Chemical information

Composition
Formula: C5H10O3S2 / Number of atoms: 20 / Formula weight: 182.261 / Formal charge: 0
OthersType: NON-POLYMER / PDB classification: HETAIN / Three letter code: DBC / Ideal coordinates details: Corina V3.40
History
Create componentJun 21, 2007
Modify descriptorJun 4, 2011
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 10.04SCC1OC(O)OC1CS
CACTVS 3.341O[CH]1O[CH](CS)[CH](CS)O1
OpenEye OEToolkits 1.5.0C(C1C(OC(O1)O)CS)S

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SMILES CANONICAL

CACTVS 3.341O[C@@H]1O[C@H](CS)[C@@H](CS)O1
OpenEye OEToolkits 1.5.0C([C@@H]1[C@H](OC(O1)O)CS)S

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InChI

InChI 1.03InChI=1S/C5H10O3S2/c6-5-7-3(1-9)4(2-10)8-5/h3-6,9-10H,1-2H2/t3-,4-/m1/s1

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InChIKey

InChI 1.03URSOFHABYVLXDS-QWWZWVQMSA-N

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SYSTEMATIC NAME

ACDLabs 10.04(4S,5S)-4,5-bis(sulfanylmethyl)-1,3-dioxolan-2-ol
OpenEye OEToolkits 1.5.0(4S,5S)-4,5-bis(sulfanylmethyl)-1,3-dioxolan-2-ol

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PDB entries

Showing all 6 items

PDB-3i2f:
Cocaine Esterase with mutations T172R / G173Q, bound to DTT adduct

PDB-3i2g:
Cocaine Esterase with mutation G173Q, bound to DTT adduct

PDB-3i2h:
Cocaine Esterase with mutation L169K, bound to DTT adduct

PDB-3i2i:
Cocaine Esterase with mutation T172R, bound to DTT adduct

PDB-3i2k:
Cocaine Esterase, wild type, bound to a DTT adduct

PDB-3ida:
Thermostable Cocaine Esterase with mutations L169K and G173Q, bound to DTT adduct

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