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- ChemComp-ABL: (2R,3R,4R,5R)-4,5-dihydroxy-2-(hydroxymethyl)-6-oxopiperidin-3-yl... -

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Basic information

EntryDatabase: PDB chemical components / ID: ABL
NameName: (2R,3R,4R,5R)-4,5-dihydroxy-2-(hydroxymethyl)-6-oxopiperidin-3-yl beta-D-glucopyranoside
Synonyms: 5-amino-5-deoxy-cellobiono-1,5-lactam; (2R,3R,4R,5R)-4,5-dihydroxy-2-(hydroxymethyl)-6-oxopiperidin-3-yl

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Chemical information

Composition
Formula: C12H21NO10 / Number of atoms: 44 / Formula weight: 339.296 / Formal charge: 0
Others

1naa

BGC

Type: D-saccharide / PDB classification: ATOMS / Three letter code: ABL / Ideal coordinates details: Corina / Model coordinates PDB-ID: 1NAA / Parent comp.: BGC
History
Create componentJan 2, 2003
Other modificationMay 12, 2011
Modify descriptorJun 4, 2011
Other modificationJul 3, 2020
Modify parent residueJul 17, 2020
Modify synonymsJul 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=C2NC(C(OC1OC(C(O)C(O)C1O)CO)C(O)C2O)CO
CACTVS 3.370OC[CH]1NC(=O)[CH](O)[CH](O)[CH]1O[CH]2O[CH](CO)[CH](O)[CH](O)[CH]2O
OpenEye OEToolkits 1.7.2C(C1C(C(C(C(=O)N1)O)O)OC2C(C(C(C(O2)CO)O)O)O)O

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SMILES CANONICAL

CACTVS 3.370OC[C@H]1NC(=O)[C@H](O)[C@@H](O)[C@@H]1O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O
OpenEye OEToolkits 1.7.2C([C@@H]1[C@H]([C@@H]([C@H](C(=O)N1)O)O)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)O

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InChI

InChI 1.03InChI=1S/C12H21NO10/c14-1-3-10(7(18)8(19)11(21)13-3)23-12-9(20)6(17)5(16)4(2-15)22-12/h3-10,12,14-20H,1-2H2,(H,13,21)/t3-,4-,5-,6+,7-,8-,9-,10-,12+/m1/s1

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InChIKey

InChI 1.03WXSNJJDPPISYEF-ZNLUKOTNSA-N

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SYSTEMATIC NAME

ACDLabs 12.01(2R,3R,4R,5R)-4,5-dihydroxy-2-(hydroxymethyl)-6-oxopiperidin-3-yl beta-D-glucopyranoside
OpenEye OEToolkits 1.7.2(3R,4R,5R,6R)-6-(hydroxymethyl)-5-[(2R,3R,4S,5S,6R)-6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl]oxy-3,4-bis(oxidany

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IUPAC CARBOHYDRATE SYMBOL

PDB-CARE 1.05-amino-5-deoxy-cellobiono-1,5-lactam

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PDB entries

Showing all 4 items

PDB-1naa:
Cellobiose Dehydrogenase Flavoprotein Fragment in Complex with Cellobionolactam

PDB-2axr:
Crystal structure of glucooligosaccharide oxidase from Acremonium strictum: a novel flavinylation of 6-S-cysteinyl, 8alpha-N1-histidyl FAD

PDB-3rja:
Crystal structure of carbohydrate oxidase from Microdochium nivale in complex with substrate analogue

PDB-4qi5:
Dehydrogenase domain of Myriococcum thermophilum cellobiose dehydrogenase with bound cellobionolactam, MtDH

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