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- ChemComp-EAT: (2S,3S,4R,5S)-2-(1H-benzimidazol-2-yl)-5-methylpyrrolidine-3,4-diol -

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Basic information

EntryDatabase: PDB chemical components / ID: EAT
NameName: (2S,3S,4R,5S)-2-(1H-benzimidazol-2-yl)-5-methylpyrrolidine-3,4-diol

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Chemical information

Composition
Formula: C12H15N3O2 / Number of atoms: 32 / Formula weight: 233.266 / Formal charge: 0
Others

4j28

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: EAT / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4J28
History
Create componentFeb 19, 2013
Initial releaseMay 8, 2013
External linksUniChem / ChemSpider / Brenda / ChEMBL / Nikkaji / PubChem / PubChem_TPharma / 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 12.01OC3C(c2nc1ccccc1n2)NC(C)C3O
CACTVS 3.370C[CH]1N[CH]([CH](O)[CH]1O)c2[nH]c3ccccc3n2
OpenEye OEToolkits 1.7.6CC1C(C(C(N1)c2[nH]c3ccccc3n2)O)O

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SMILES CANONICAL

CACTVS 3.370C[C@@H]1N[C@H]([C@H](O)[C@@H]1O)c2[nH]c3ccccc3n2
OpenEye OEToolkits 1.7.6C[C@H]1[C@H]([C@H]([C@@H](N1)c2[nH]c3ccccc3n2)O)O

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InChI

InChI 1.03InChI=1S/C12H15N3O2/c1-6-10(16)11(17)9(13-6)12-14-7-4-2-3-5-8(7)15-12/h2-6,9-11,13,16-17H,1H3,(H,14,15)/t6-,9+,10+,11-/m0/s1

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InChIKey

InChI 1.03WKDUAKZZRFRSAE-HCPDIIQCSA-N

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SYSTEMATIC NAME

ACDLabs 12.01(2S,3S,4R,5S)-2-(1H-benzimidazol-2-yl)-5-methylpyrrolidine-3,4-diol
OpenEye OEToolkits 1.7.6(2S,3S,4R,5S)-2-(1H-benzimidazol-2-yl)-5-methyl-pyrrolidine-3,4-diol

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PDB entries

Showing all 1 items

PDB-4j28:
Crystal structure of a gh29 alpha-l-fucosidase gh29 from bacteroides thetaiotaomicron in complex with a 5-membered iminocyclitol inhibitor

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