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- ChemComp-18S: N-({(2E)-2-[(4-methylphenyl)methylidene]hydrazino}carbonothioyl)-... -

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Basic information

EntryDatabase: PDB chemical components / ID: 18S
NameName: N-({(2E)-2-[(4-methylphenyl)methylidene]hydrazino}carbonothioyl)-beta-D-glucopyranosylamine
Synonyms: 4-methylbenzaldehyde-4-(beta-D-glucopyranosyl) thiosemicarbazone

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Chemical information

Composition
Formula: C15H21N3O5S / Number of atoms: 45 / Formula weight: 355.409 / Formal charge: 0
Others

3ms2

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 18S / Ideal coordinates details: Corina / Model coordinates PDB-ID: 3MS2
History
Create componentMay 3, 2010
Modify aromatic flagJun 4, 2011
Modify descriptorJun 4, 2011
Modify synonymsMar 1, 2021
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 12.01S=C(NC1OC(C(O)C(O)C1O)CO)N/N=C/c2ccc(cc2)C
CACTVS 3.370Cc1ccc(cc1)C=NNC(=S)N[CH]2O[CH](CO)[CH](O)[CH](O)[CH]2O
OpenEye OEToolkits 1.7.0Cc1ccc(cc1)C=NNC(=S)NC2C(C(C(C(O2)CO)O)O)O

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SMILES CANONICAL

CACTVS 3.370Cc1ccc(cc1)\C=N\NC(=S)N[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O
OpenEye OEToolkits 1.7.0Cc1ccc(cc1)/C=N/NC(=S)N[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O

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InChI

InChI 1.03InChI=1S/C15H21N3O5S/c1-8-2-4-9(5-3-8)6-16-18-15(24)17-14-13(22)12(21)11(20)10(7-19)23-14/h2-6,10-14,19-22H,7H2,1H3,(H2,17,18,24)/b16-6+/t10-,11-,12+,13-,14-/m1/s1

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InChIKey

InChI 1.03DVGNOMWZPXETCK-VSZQLFBDSA-N

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SYSTEMATIC NAME

ACDLabs 12.01N-{[(2E)-2-(4-methylbenzylidene)hydrazinyl]carbothioyl}-beta-D-glucopyranosylamine
OpenEye OEToolkits 1.7.01-[(E)-(4-methylphenyl)methylideneamino]-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]thiourea

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PDB entries

Showing all 1 items

PDB-3ms2:
Glycogen phosphorylase complexed with 4-methylbenzaldehyde-4-(beta-D-glucopyranosyl) thiosemicarbazone

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