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- ChemComp-CBF: (2R,3R,4S,5S,6R)-2,3,4,5-tetrahydroxy-6-(hydroxymethyl)oxane-2-ca... -

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Basic information

EntryDatabase: PDB chemical components / ID: CBF
NameName: (2R,3R,4S,5S,6R)-2,3,4,5-tetrahydroxy-6-(hydroxymethyl)oxane-2-carboxamide
Synonyms: C-(1-HYDROGYL-BETA-D-GLUCOPYRANOSYL) FORMAMIDE

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Chemical information

Composition
Formula: C7H13NO7 / Number of atoms: 28 / Formula weight: 223.181 / Formal charge: 0
Others

1p4j

Type: D-saccharide, alpha linking / PDB classification: ATOMS / Three letter code: CBF / Ideal coordinates details: Corina / Model coordinates PDB-ID: 1P4J
History
Create componentMay 1, 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 / DrugBank / 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 11.02O=C(N)C1(O)OC(C(O)C(O)C1O)CO
CACTVS 3.352NC(=O)[C]1(O)O[CH](CO)[CH](O)[CH](O)[CH]1O
OpenEye OEToolkits 1.7.0C(C1C(C(C(C(O1)(C(=O)N)O)O)O)O)O

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SMILES CANONICAL

CACTVS 3.352NC(=O)[C@]1(O)O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
OpenEye OEToolkits 1.7.0C([C@@H]1[C@H]([C@@H]([C@H]([C@@](O1)(C(=O)N)O)O)O)O)O

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InChI

InChI 1.03InChI=1S/C7H13NO7/c8-6(13)7(14)5(12)4(11)3(10)2(1-9)15-7/h2-5,9-12,14H,1H2,(H2,8,13)/t2-,3-,4+,5-,7-/m1/s1

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InChIKey

InChI 1.03DTZYCNDAJQDPQC-UHKLXPPTSA-N

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SYSTEMATIC NAME

ACDLabs 11.02(2R,3R,4S,5S,6R)-2,3,4,5-tetrahydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-carboxamide (non-preferred name)
OpenEye OEToolkits 1.6.1(2R,3R,4S,5S,6R)-2,3,4,5-tetrahydroxy-6-(hydroxymethyl)oxane-2-carboxamide

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PDB entries

Showing all 1 items

PDB-1p4j:
Crystal structure of glycogen phosphorylase b in complex with C-(1-hydroxy-beta-D-glucopyranosyl)formamide

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