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- ChemComp-2O0: 3-(1H-benzimidazol-1-yl)propanamide -

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Basic information

EntryDatabase: PDB chemical components / ID: 2O0
NameName: 3-(1H-benzimidazol-1-yl)propanamide

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Chemical information

Composition
Formula: C10H11N3O / Number of atoms: 25 / Formula weight: 189.214 / Formal charge: 0
Others

4nvm

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 2O0 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4NVM
History
Create componentDec 12, 2013
Initial releaseDec 25, 2013
External linksUniChem / ChemSpider / ChEMBL / CompTox / NMRShiftDB / PubChem / 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 12.01O=C(N)CCn1c2ccccc2nc1
CACTVS 3.385NC(=O)CCn1cnc2ccccc12
OpenEye OEToolkits 1.7.6c1ccc2c(c1)ncn2CCC(=O)N

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SMILES CANONICAL

CACTVS 3.385NC(=O)CCn1cnc2ccccc12
OpenEye OEToolkits 1.7.6c1ccc2c(c1)ncn2CCC(=O)N

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InChI

InChI 1.03InChI=1S/C10H11N3O/c11-10(14)5-6-13-7-12-8-3-1-2-4-9(8)13/h1-4,7H,5-6H2,(H2,11,14)

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InChIKey

InChI 1.03UTOCMNYFMMLILL-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.013-(1H-benzimidazol-1-yl)propanamide
OpenEye OEToolkits 1.7.63-(benzimidazol-1-yl)propanamide

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PDB entries

Showing all 1 items

PDB-4nvm:
Predicting protein conformational response in prospective ligand discovery

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