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- ChemComp-T68: N-[(pyridin-2-ylcarbonyl)carbamoyl]-beta-D-glucopyranosylamine -

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Basic information

EntryDatabase: PDB chemical components / ID: T68
NameName: N-[(pyridin-2-ylcarbonyl)carbamoyl]-beta-D-glucopyranosylamine
Synonyms: N-[(pyridin-2-ylcarbonyl)carbamoyl]-beta-D-glucosylamine; N-[(pyridin-2-ylcarbonyl)carbamoyl]-D-glucosylamine;

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Chemical information

Composition
Formula: C13H17N3O7 / Number of atoms: 40 / Formula weight: 327.29 / Formal charge: 0
Others

3zcu

Type: D-saccharide / PDB classification: ATOMS / Three letter code: T68 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 3ZCU
History
Create componentNov 22, 2012
Initial releaseDec 11, 2013
Other modificationJul 3, 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
External linksUniChem / ChemSpider / 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 12.01O=C(NC1OC(C(O)C(O)C1O)CO)NC(=O)c2ncccc2
CACTVS 3.370OC[CH]1O[CH](NC(=O)NC(=O)c2ccccn2)[CH](O)[CH](O)[CH]1O
OpenEye OEToolkits 1.7.6c1ccnc(c1)C(=O)NC(=O)NC2C(C(C(C(O2)CO)O)O)O

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SMILES CANONICAL

CACTVS 3.370OC[C@H]1O[C@@H](NC(=O)NC(=O)c2ccccn2)[C@H](O)[C@@H](O)[C@@H]1O
OpenEye OEToolkits 1.7.6c1ccnc(c1)C(=O)NC(=O)N[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O

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InChI

InChI 1.03InChI=1S/C13H17N3O7/c17-5-7-8(18)9(19)10(20)12(23-7)16-13(22)15-11(21)6-3-1-2-4-14-6/h1-4,7-10,12,17-20H,5H2,(H2,15,16,21,22)/t7-,8-,9+,10-,12-/m1/s1

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InChIKey

InChI 1.03CGKGUAIYBUNWNI-WSOSLHDDSA-N

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SYSTEMATIC NAME

ACDLabs 12.01N-[(pyridin-2-ylcarbonyl)carbamoyl]-beta-D-glucopyranosylamine
OpenEye OEToolkits 1.7.6N-[[(2R,3R,4S,5S,6R)-6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl]carbamoyl]pyridine-2-carboxamide

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PDB entries

Showing all 1 items

PDB-3zcu:
Rabbit muscle glycogen phosphorylase b in complex with N-(pyridyl-2- carbonyl)-N-beta-D-glucopyranosyl urea determined at 2.05 A resolution

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