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- ChemComp-IMR: IMINORIBITOL -

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ID or keywords:

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Basic information

EntryDatabase: PDB chemical components / ID: IMR
NameName: iminoribitol / Synonyms: 2-HYDROXYMETHYL-PYRROLIDINE-3,4-DIOL

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Chemical information

Composition
Formula: C5H11NO3 / Number of atoms: 20 / Formula weight: 133.146 / Formal charge: 0
Others

1i80

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: IMR / Model coordinates PDB-ID: 1I80
History
Create componentMar 29, 2001
Modify descriptorJun 4, 2011
Modify synonymsJun 5, 2020
External linksUniChem / ChemSpider / BindingDB / Brenda / ChEBI / ChEMBL / ChemicalBook / NMRShiftDB / Nikkaji / PubChem / PubChem_TPharma / SureChEMBL / 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 10.04OCC1NCC(O)C1O
CACTVS 3.341OC[CH]1NC[CH](O)[CH]1O
OpenEye OEToolkits 1.5.0C1C(C(C(N1)CO)O)O

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SMILES CANONICAL

CACTVS 3.341OC[C@H]1NC[C@H](O)[C@@H]1O
OpenEye OEToolkits 1.5.0C1[C@@H]([C@@H]([C@H](N1)CO)O)O

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InChI

InChI 1.03InChI=1S/C5H11NO3/c7-2-3-5(9)4(8)1-6-3/h3-9H,1-2H2/t3-,4+,5-/m1/s1

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InChIKey

InChI 1.03OQEBIHBLFRADNM-MROZADKFSA-N

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SYSTEMATIC NAME

ACDLabs 10.04(2R,3R,4S)-2-(hydroxymethyl)pyrrolidine-3,4-diol
OpenEye OEToolkits 1.5.0(2R,3R,4S)-2-(hydroxymethyl)pyrrolidine-3,4-diol

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PDB entries

Showing all 1 items

PDB-1i80:
CRYSTAL STRUCTURE OF M. TUBERCULOSIS PNP IN COMPLEX WITH IMINORIBITOL, 9-DEAZAHYPOXANTHINE AND PHOSPHATE ION

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