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- ChemComp-CRA: 1-DEOXY-1-METHOXYCARBAMIDO-BETA-D-GLUCO-2-HEPTULOPYRANOSONAMIDE -

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Open data


ID or keywords:

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Basic information

EntryDatabase: PDB chemical components / ID: CRA
NameName: 1-deoxy-1-methoxycarbamido-beta-D-gluco-2-heptulopyranosonamide

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Chemical information

Composition
Formula: C9H16N2O8 / Number of atoms: 35 / Formula weight: 280.232 / Formal charge: 0
Others

1b4d

Type: D-saccharide / PDB classification: ATOMS / Three letter code: CRA / Model coordinates PDB-ID: 1B4D
History
Create componentJul 8, 1999
Modify descriptorJun 4, 2011
Other modificationJul 3, 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 / BindingDB / ChEMBL / DrugBank / Nikkaji / PubChem / PubChem_TPharma / 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(OC)NC1(OC(CO)C(O)C(O)C1O)C(=O)N
CACTVS 3.341COC(=O)N[C]1(O[CH](CO)[CH](O)[CH](O)[CH]1O)C(N)=O
OpenEye OEToolkits 1.5.0COC(=O)NC1(C(C(C(C(O1)CO)O)O)O)C(=O)N

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SMILES CANONICAL

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

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InChI

InChI 1.03InChI=1S/C9H16N2O8/c1-18-8(17)11-9(7(10)16)6(15)5(14)4(13)3(2-12)19-9/h3-6,12-15H,2H2,1H3,(H2,10,16)(H,11,17)/t3-,4-,5+,6-,9+/m1/s1

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InChIKey

InChI 1.03ZQTAMPRAONLFQI-FMTWGGRWSA-N

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SYSTEMATIC NAME

ACDLabs 10.04methyl [(2S,3R,4S,5S,6R)-2-carbamoyl-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl]carbamate
OpenEye OEToolkits 1.5.0methyl N-[(2S,3R,4S,5S,6R)-2-aminocarbonyl-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]carbamate

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PDB entries

Showing all 2 items

PDB-1b4d:
AMIDOCARBAMATE INHIBITOR OF GLYCOGEN PHOSPHORYLASE

PDB-1fs4:
Structures of glycogen phosphorylase-inhibitor complexes and the implications for structure-based drug design

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