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- ChemComp-6LS: heptyl 2-deoxy-alpha-D-mannopyranoside -

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Basic information

EntryDatabase: PDB chemical components / ID: 6LS
NameName: heptyl 2-deoxy-alpha-D-mannopyranoside
Synonyms: 2-Deoxy-Heptylmannoside; heptyl 2-deoxy-alpha-D-mannoside; heptyl 2-deoxy-D-mannoside; heptyl 2-deoxy-mannoside

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Chemical information

Composition
Formula: C13H26O5 / Number of atoms: 44 / Formula weight: 262.343 / Formal charge: 0
Others

5l4t

Type: D-saccharide / PDB classification: ATOMS / Three letter code: 6LS / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5L4T
History
Create componentMay 27, 2016
Other modificationJun 2, 2016
Initial releaseJun 21, 2017
Other modificationJul 3, 2020
Modify nameJul 17, 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
Modify nameJul 18, 2020
External linksUniChem / ChemSpider / ChEMBL / 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

CACTVS 3.385CCCCCCCO[CH]1C[CH](O)[CH](O)[CH](CO)O1
OpenEye OEToolkits 2.0.5CCCCCCCOC1CC(C(C(O1)CO)O)O

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SMILES CANONICAL

CACTVS 3.385CCCCCCCO[C@@H]1C[C@@H](O)[C@H](O)[C@@H](CO)O1
OpenEye OEToolkits 2.0.5CCCCCCCO[C@@H]1C[C@H]([C@@H]([C@H](O1)CO)O)O

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InChI

InChI 1.03InChI=1S/C13H26O5/c1-2-3-4-5-6-7-17-12-8-10(15)13(16)11(9-14)18-12/h10-16H,2-9H2,1H3/t10-,11-,12+,13+/m1/s1

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InChIKey

InChI 1.03IRECALVMQPMJAW-NDBYEHHHSA-N

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PDB entries

Showing all 1 items

PDB-5l4t:
Crystal structure of FimH lectin domain in complex with 2-Deoxy-Heptylmannoside

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