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- ChemComp-LKS: N-[(1Z)-2-phenylethanimidoyl]-5-thio-alpha-D-mannopyranosylamine -

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Basic information

EntryDatabase: PDB chemical components / ID: LKS
NameName: N-[(1Z)-2-phenylethanimidoyl]-5-thio-alpha-D-mannopyranosylamine
Synonyms: N-(1-IMINIO-2-PHENYLETHYL)-5-THIOHEXOPYRANOSYLAMINE BROMIDE; 2-C-PHENYL-N-(5-THIO-A/B-D-MANNOPYRANOSYL)ACETAMIDINIUM;

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Chemical information

Composition
Formula: C14H20N2O4S / Number of atoms: 41 / Formula weight: 312.385 / Formal charge: 0
Others

1r34

Type: D-saccharide / PDB classification: ATOMS / Three letter code: LKS / Ideal coordinates details: OpenEye/OEToolkits V1.4.2 / Model coordinates PDB-ID: 1R34
History
Create componentOct 8, 2003
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
External linksUniChem / ChemSpider / 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 10.04[N@H]=C(NC1SC(C(O)C(O)C1O)CO)Cc2ccccc2
CACTVS 3.341OC[CH]1S[CH](NC(=N)Cc2ccccc2)[CH](O)[CH](O)[CH]1O
OpenEye OEToolkits 1.5.0[H]N=C(Cc1ccccc1)NC2C(C(C(C(S2)CO)O)O)O

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SMILES CANONICAL

CACTVS 3.341OC[C@H]1S[C@H](NC(=N)Cc2ccccc2)[C@@H](O)[C@@H](O)[C@@H]1O
OpenEye OEToolkits 1.5.0[H]/N=C(/Cc1ccccc1)\N[C@@H]2[C@H]([C@H]([C@@H]([C@H](S2)CO)O)O)O

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InChI

InChI 1.03InChI=1S/C14H20N2O4S/c15-10(6-8-4-2-1-3-5-8)16-14-13(20)12(19)11(18)9(7-17)21-14/h1-5,9,11-14,17-20H,6-7H2,(H2,15,16)/t9-,11-,12+,13+,14+/m1/s1

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InChIKey

InChI 1.03WKJQYOUTPMBFSL-CYDRSHDDSA-N

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SYSTEMATIC NAME

ACDLabs 10.04N-[(1Z)-2-phenylethanimidoyl]-5-thio-alpha-D-mannopyranosylamine
OpenEye OEToolkits 1.5.02-phenyl-N-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)thian-2-yl]ethanimidamide

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PDB entries

Showing all 1 items

PDB-1r34:
Golgi alpha-mannosidase II complex with 5-thio-D-mannopyranosylamidinium salt

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