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- ChemComp-L0D: 2-(1H-pyrazol-3-yl)-1H-benzimidazole -

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Basic information

EntryDatabase: PDB chemical components / ID: L0D
NameName: 2-(1H-pyrazol-3-yl)-1H-benzimidazole

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Chemical information

Composition
Formula: C10H8N4 / Number of atoms: 22 / Formula weight: 184.197 / Formal charge: 0
Others

2w1d

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: L0D / Ideal coordinates details: Corina / Model coordinates PDB-ID: 2W1D
History
Create componentOct 17, 2008
Modify aromatic flagJun 4, 2011
Modify descriptorJun 4, 2011
External linksUniChem / ChemSpider / BindingDB / ChEMBL / DrugBank / 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 10.04n2c1c(cccc1)nc2c3nncc3
CACTVS 3.341[nH]1ccc(n1)c2[nH]c3ccccc3n2
OpenEye OEToolkits 1.5.0c1ccc2c(c1)[nH]c(n2)c3cc[nH]n3

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SMILES CANONICAL

CACTVS 3.341[nH]1ccc(n1)c2[nH]c3ccccc3n2
OpenEye OEToolkits 1.5.0c1ccc2c(c1)[nH]c(n2)c3cc[nH]n3

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InChI

InChI 1.03InChI=1S/C10H8N4/c1-2-4-8-7(3-1)12-10(13-8)9-5-6-11-14-9/h1-6H,(H,11,14)(H,12,13)

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InChIKey

InChI 1.03IYTGPPNUOLLGBE-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 10.042-(1H-pyrazol-3-yl)-1H-benzimidazole
OpenEye OEToolkits 1.5.02-(1H-pyrazol-3-yl)-1H-benzimidazole

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PDB entries

Showing all 1 items

PDB-2w1d:
Structure determination of Aurora Kinase in complex with inhibitor

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