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- ChemComp-XIY: 2-HYDROXYMETHYL-BENZOIMIDAZOLE -

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Basic information

EntryDatabase: PDB chemical components / ID: XIY
NameName: 2-hydroxymethyl-benzoimidazole / Synonyms: 1H-BENZIMIDAZOL-2-YLMETHANOL

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Chemical information

Composition
Formula: C8H8N2O / Number of atoms: 19 / Formula weight: 148.162 / Formal charge: 0
Others

2xiy

Type: non-polymer / PDB classification: HETAIN / Three letter code: XIY / Ideal coordinates details: Corina / Model coordinates PDB-ID: 2XIY
History
Create componentJul 1, 2010
Modify aromatic flagJun 4, 2011
Modify descriptorJun 4, 2011
Modify synonymsMar 1, 2021
External linksUniChem / ChemSpider / ChemicalBook / CompTox / Nikkaji / PubChem / PubChem_TPharma / 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 10.04OCc2nc1ccccc1n2
CACTVS 3.352OCc1[nH]c2ccccc2n1
OpenEye OEToolkits 1.6.1c1ccc2c(c1)[nH]c(n2)CO

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SMILES CANONICAL

CACTVS 3.352OCc1[nH]c2ccccc2n1
OpenEye OEToolkits 1.6.1c1ccc2c(c1)[nH]c(n2)CO

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InChI

InChI 1.03InChI=1S/C8H8N2O/c11-5-8-9-6-3-1-2-4-7(6)10-8/h1-4,11H,5H2,(H,9,10)

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InChIKey

InChI 1.03IAJLTMBBAVVMQO-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 10.041H-benzimidazol-2-ylmethanol
OpenEye OEToolkits 1.6.11H-benzimidazol-2-ylmethanol

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PDB entries

Showing all 3 items

PDB-2xiy:
Protein kinase Pim-1 in complex with fragment-2 from crystallographic fragment screen

PDB-5rsr:
PanDDA analysis group deposition -- Crystal structure of SARS-CoV-2 NSP3 macrodomain in complex with ZINC000000158650

PDB-7i0g:
PanDDA analysis group deposition -- Crystal structure of Enterococcus faecium VatD in complex with ZINC000000158650

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