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- ChemComp-CGT: CARBA-GLUCOTROPAEOLIN -

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Basic information

EntryDatabase: PDB chemical components / ID: CGT
NameName: carba-glucotropaeolin
Synonyms: (1S,2S,3R,4S,5S)-2,3,4-TRIHYDROXY-5-(HYDROXYMETHYL)CYCLOHEXYL (1E)-2-PHENYL-N-(SULFOOXY)ETHANIMIDOTHIOATE

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Chemical information

Composition
Formula: C15H21NO8S2 / Number of atoms: 47 / Formula weight: 407.459 / Formal charge: 0
Others

1w9b

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: CGT / Model coordinates PDB-ID: 1W9B
History
Create componentOct 8, 2004
Modify descriptorJun 4, 2011
Modify synonymsJun 5, 2020
External linksUniChem / ChemSpider / DrugBank / 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 10.04O=S(=O)(O)O\N=C(/SC1CC(C(O)C(O)C1O)CO)Cc2ccccc2
CACTVS 3.341OC[CH]1C[CH](SC(Cc2ccccc2)=NO[S](O)(=O)=O)[CH](O)[CH](O)[CH]1O
OpenEye OEToolkits 1.5.0c1ccc(cc1)CC(=NOS(=O)(=O)O)SC2CC(C(C(C2O)O)O)CO

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SMILES CANONICAL

CACTVS 3.341OC[C@H]1C[C@@H](S\C(Cc2ccccc2)=N/O[S](O)(=O)=O)[C@H](O)[C@@H](O)[C@@H]1O
OpenEye OEToolkits 1.5.0c1ccc(cc1)C/C(=N/OS(=O)(=O)O)/S[C@@H]2C[C@@H]([C@H]([C@@H]([C@H]2O)O)O)CO

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InChI

InChI 1.03InChI=1S/C15H21NO8S2/c17-8-10-7-11(14(19)15(20)13(10)18)25-12(16-24-26(21,22)23)6-9-4-2-1-3-5-9/h1-5,10-11,13-15,17-20H,6-8H2,(H,21,22,23)/b16-12-/t10-,11-,13-,14+,15+/m1/s1

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InChIKey

InChI 1.03LZDZCEOFJWRJIA-GGASBGQWSA-N

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SYSTEMATIC NAME

ACDLabs 10.04(1R,2R,3S,4R,5R)-2,3,4-trihydroxy-5-(hydroxymethyl)cyclohexyl (1Z)-2-phenyl-N-(sulfooxy)ethanimidothioate
OpenEye OEToolkits 1.5.0[[2-phenyl-1-[(1R,2R,3S,4R,5R)-2,3,4-trihydroxy-5-(hydroxymethyl)cyclohexyl]sulfanyl-ethylidene]amino] hydrogen sulfate

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PDB entries

Showing all 1 items

PDB-1w9b:
S. alba myrosinase in complex with carba-glucotropaeolin

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