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- ChemComp-RWI: (2S)-2-({2-deoxy-2-[(hydroxycarbamoyl)amino]-alpha-D-glucopyranos... -

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Basic information

EntryDatabase: PDB chemical components / ID: RWI
NameName: (2S)-2-({2-deoxy-2-[(hydroxycarbamoyl)amino]-alpha-D-glucopyranosyl}oxy)butanedioic acid
Synonyms: (2S)-2-({2-deoxy-2-[(hydroxycarbamoyl)amino]-alpha-D-glucosyl}oxy)butanedioic acid;

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Chemical information

Composition
Formula: C11H18N2O11 / Number of atoms: 42 / Formula weight: 354.267 / Formal charge: 0
Others

6ull

PA1

Type: D-saccharide / PDB classification: ATOMS / Three letter code: RWI / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6ULL / Parent comp.: PA1
History
Create componentOct 9, 2019
Initial releaseJan 8, 2020
Other modificationJul 3, 2020
Modify parent residueJul 17, 2020
Modify synonymsJul 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(NC1C(O)C(O)C(CO)OC1OC(C(=O)O)CC(O)=O)NO
CACTVS 3.385OC[CH]1O[CH](O[CH](CC(O)=O)C(O)=O)[CH](NC(=O)NO)[CH](O)[CH]1O
OpenEye OEToolkits 2.0.7C(C1C(C(C(C(O1)OC(CC(=O)O)C(=O)O)NC(=O)NO)O)O)O

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SMILES CANONICAL

CACTVS 3.385OC[C@H]1O[C@H](O[C@@H](CC(O)=O)C(O)=O)[C@H](NC(=O)NO)[C@@H](O)[C@@H]1O
OpenEye OEToolkits 2.0.7C([C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)O[C@@H](CC(=O)O)C(=O)O)NC(=O)NO)O)O)O

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InChI

InChI 1.03InChI=1S/C11H18N2O11/c14-2-4-7(17)8(18)6(12-11(21)13-22)10(24-4)23-3(9(19)20)1-5(15)16/h3-4,6-8,10,14,17-18,22H,1-2H2,(H,15,16)(H,19,20)(H2,12,13,21)/t3-,4+,6+,7+,8+,10-/m0/s1

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InChIKey

InChI 1.03QOPUTRBEPJZLTE-NKQVSKEESA-N

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SYSTEMATIC NAME

ACDLabs 12.01(2S)-2-({2-deoxy-2-[(hydroxycarbamoyl)amino]-alpha-D-glucopyranosyl}oxy)butanedioic acid
OpenEye OEToolkits 2.0.7(2~{S})-2-[(2~{R},3~{R},4~{R},5~{S},6~{R})-6-(hydroxymethyl)-4,5-bis(oxidanyl)-3-(oxidanylcarbamoylamino)oxan-2-yl]oxyb

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PDB entries

Showing all 1 items

PDB-6ull:
BshB from Bacillus subtilis complexed with a substrate analogue

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