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- ChemComp-16O: N-({(2E)-2-[(4-bromophenyl)methylidene]hydrazino}carbonothioyl)-b... -

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Basic information

EntryDatabase: PDB chemical components / ID: 16O
NameName: N-({(2E)-2-[(4-bromophenyl)methylidene]hydrazino}carbonothioyl)-beta-D-glucopyranosylamine
Synonyms: 4-bromobenzaldehyde-4-(beta-D-glucopyranosyl) thiosemicarbazone;

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Chemical information

Composition
Formula: C14H18BrN3O5S / Number of atoms: 42 / Formula weight: 420.279 / Formal charge: 0
Others

3mt7

Type: D-saccharide / PDB classification: ATOMS / Three letter code: 16O / Ideal coordinates details: Corina / Model coordinates PDB-ID: 3MT7
History
Create componentMay 3, 2010
Modify aromatic flagJun 4, 2011
Modify descriptorJun 4, 2011
Other modificationJul 3, 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 / 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(Br)cc2
CACTVS 3.370OC[CH]1O[CH](NC(=S)NN=Cc2ccc(Br)cc2)[CH](O)[CH](O)[CH]1O
OpenEye OEToolkits 1.7.0c1cc(ccc1C=NNC(=S)NC2C(C(C(C(O2)CO)O)O)O)Br

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SMILES CANONICAL

CACTVS 3.370OC[C@H]1O[C@@H](NC(=S)N/N=C/c2ccc(Br)cc2)[C@H](O)[C@@H](O)[C@@H]1O
OpenEye OEToolkits 1.7.0c1cc(ccc1/C=N/NC(=S)N[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)Br

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InChI

InChI 1.03InChI=1S/C14H18BrN3O5S/c15-8-3-1-7(2-4-8)5-16-18-14(24)17-13-12(22)11(21)10(20)9(6-19)23-13/h1-5,9-13,19-22H,6H2,(H2,17,18,24)/b16-5+/t9-,10-,11+,12-,13-/m1/s1

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InChIKey

InChI 1.03BNLZUNIPJMEPID-QCOQDYPWSA-N

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SYSTEMATIC NAME

ACDLabs 12.01N-{[(2E)-2-(4-bromobenzylidene)hydrazinyl]carbothioyl}-beta-D-glucopyranosylamine
OpenEye OEToolkits 1.7.01-[(E)-(4-bromophenyl)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-3mt7:
Glycogen phosphorylase complexed with 4-bromobenzaldehyde-4-(beta-D-glucopyranosyl)-thiosemicarbazone

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