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- ChemComp-EVA: (2S,3R,4S,5R)-3,4,5-trihydroxy-6-oxopiperidine-2-carboxylic acid -

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Basic information

EntryDatabase: PDB chemical components / ID: EVA
NameName: (2S,3R,4S,5R)-3,4,5-trihydroxy-6-oxopiperidine-2-carboxylic acid

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Chemical information

Composition
Formula: C6H9NO6 / Number of atoms: 22 / Formula weight: 191.139 / Formal charge: 0
Others

3k4d

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: EVA / Ideal coordinates details: Corina / Model coordinates PDB-ID: 3K4D
History
Create componentOct 8, 2009
Modify descriptorJun 4, 2011
External linksUniChem / ChemSpider / BindingDB / ChEMBL / CompTox / Nikkaji / PubChem / SureChEMBL / 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 11.02O=C(O)C1NC(=O)C(O)C(O)C1O
CACTVS 3.352O[CH]1[CH](O)[CH](NC(=O)[CH]1O)C(O)=O
OpenEye OEToolkits 1.7.0C1(C(C(NC(=O)C1O)C(=O)O)O)O

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SMILES CANONICAL

CACTVS 3.352O[C@H]1[C@H](O)[C@H](NC(=O)[C@@H]1O)C(O)=O
OpenEye OEToolkits 1.7.0[C@@H]1([C@@H]([C@H](NC(=O)[C@@H]1O)C(=O)O)O)O

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InChI

InChI 1.03InChI=1S/C6H9NO6/c8-2-1(6(12)13)7-5(11)4(10)3(2)9/h1-4,8-10H,(H,7,11)(H,12,13)/t1-,2+,3-,4+/m0/s1

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InChIKey

InChI 1.03YEWOHTVJCCDCCS-NTAGLIMJSA-N

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SYSTEMATIC NAME

ACDLabs 11.02(2S,3R,4S,5R)-3,4,5-trihydroxy-6-oxopiperidine-2-carboxylic acid
OpenEye OEToolkits 1.6.1(2S,3R,4S,5R)-3,4,5-trihydroxy-6-oxo-piperidine-2-carboxylic acid

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PDB entries

Showing all 2 items

PDB-3k4d:
Crystal structure of E. coli beta-glucuronidase with the glucaro-d-lactam inhibitor bound

PDB-6jz4:
b-glucuronidase from Ruminococcus gnavus in complex with D-glucaro-d-lactam

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