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- ChemComp-233: [5-(3,4,5-TRIHYDROXY-6-HYDROXYMETHYL-TETRAHYDRO-PYRAN-2-YLCARBAMO... -

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Basic information

EntryDatabase: PDB chemical components / ID: 233
NameName: [5-(3,4,5-trihydroxy-6-hydroxymethyl-tetrahydro-pyran-2-ylcarbamoyl)-pentyl]-carbamic acid methyl ester
Synonyms: BMSC-0013

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Chemical information

Composition
Formula: C14H26N2O8 / Number of atoms: 50 / Formula weight: 350.365 / Formal charge: 0
Others

1md2

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 233 / Model coordinates PDB-ID: 1MD2
History
Create componentAug 13, 2002
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=C(NC1OC(C(O)C(O)C1O)CO)CCCCCNC(=O)OC
CACTVS 3.341COC(=O)NCCCCCC(=O)N[CH]1O[CH](CO)[CH](O)[CH](O)[CH]1O
OpenEye OEToolkits 1.5.0COC(=O)NCCCCCC(=O)NC1C(C(C(C(O1)CO)O)O)O

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SMILES CANONICAL

CACTVS 3.341COC(=O)NCCCCCC(=O)N[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O
OpenEye OEToolkits 1.5.0COC(=O)NCCCCCC(=O)N[C@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO)O)O)O

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InChI

InChI 1.03InChI=1S/C14H26N2O8/c1-23-14(22)15-6-4-2-3-5-9(18)16-13-12(21)11(20)10(19)8(7-17)24-13/h8,10-13,17,19-21H,2-7H2,1H3,(H,15,22)(H,16,18)/t8-,10+,11+,12-,13-/m1/s1

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InChIKey

InChI 1.03YTYAKGJMNHDUDF-UUWLPUTASA-N

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SYSTEMATIC NAME

ACDLabs 10.04N-{6-[(methoxycarbonyl)amino]hexanoyl}-beta-D-galactopyranosylamine
OpenEye OEToolkits 1.5.0methyl N-[6-oxo-6-[[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]amino]hexyl]carbamate

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PDB entries

Showing all 1 items

PDB-1md2:
CHOLERA TOXIN B-PENTAMER WITH DECAVALENT LIGAND BMSC-0013

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