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- ChemComp-GMT: (2S)-2-{[2-acetamido-2-deoxy-alpha-D-glucopyranosyl]oxy}butanedio... -

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Basic information

EntryDatabase: PDB chemical components / ID: GMT
NameName: (2S)-2-{[2-acetamido-2-deoxy-alpha-D-glucopyranosyl]oxy}butanedioic acid
Synonyms: (2S)-2-{[2-(acetylamino)-2-deoxy-alpha-D-glucopyranosyl]oxy}butanedioic acid;

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Chemical information

Composition
Formula: C12H19NO10 / Number of atoms: 42 / Formula weight: 337.28 / Formal charge: 0
Others

5d00

NDG

Type: D-saccharide / PDB classification: ATOMS / Three letter code: GMT / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5D00 / Parent comp.: NDG
History
Create componentAug 6, 2015
Initial releaseSep 7, 2016
Other modificationJul 3, 2020
Modify parent residueJul 17, 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
External linksUniChem / ChemSpider / ChEBI / LipidMaps / Metabolights / 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 12.01O=C(O)CC(C(O)=O)OC1C(C(C(C(O1)CO)O)O)NC(C)=O
CACTVS 3.385CC(=O)N[CH]1[CH](O)[CH](O)[CH](CO)O[CH]1O[CH](CC(O)=O)C(O)=O
OpenEye OEToolkits 1.9.2CC(=O)NC1C(C(C(OC1OC(CC(=O)O)C(=O)O)CO)O)O

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SMILES CANONICAL

CACTVS 3.385CC(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]1O[C@@H](CC(O)=O)C(O)=O
OpenEye OEToolkits 1.9.2CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@@H]1O[C@@H](CC(=O)O)C(=O)O)CO)O)O

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InChI

InChI 1.03InChI=1S/C12H19NO10/c1-4(15)13-8-10(19)9(18)6(3-14)23-12(8)22-5(11(20)21)2-7(16)17/h5-6,8-10,12,14,18-19H,2-3H2,1H3,(H,13,15)(H,16,17)(H,20,21)/t5-,6+,8+,9+,10+,12-/m0/s1

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InChIKey

InChI 1.03COBMRTSHZAUOCY-BVKYVCSXSA-N

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SYSTEMATIC NAME

ACDLabs 12.01(2S)-2-{[2-(acetylamino)-2-deoxy-alpha-D-glucopyranosyl]oxy}butanedioic acid
OpenEye OEToolkits 1.9.2(2S)-2-[(2R,3R,4R,5S,6R)-3-acetamido-6-(hydroxymethyl)-4,5-bis(oxidanyl)oxan-2-yl]oxybutanedioic acid

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PDB entries

Showing all 2 items

PDB-5d00:
Crystal structure of BshA from B. subtilis complexed with N-acetylglucosaminyl-malate and UMP

PDB-5d01:
Crystal structure of BshA from B. subtilis complexed with N-acetylglucosaminyl-malate

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