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- ChemComp-AAI: trans-4-(7-carbamoyl-1H-benzimidazol-2-yl)-1-propylpiperidinium -

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Basic information

EntryDatabase: PDB chemical components / ID: AAI
NameName: trans-4-(7-carbamoyl-1H-benzimidazol-2-yl)-1-propylpiperidinium
Synonyms: 2-(1-Propyl-piperidin-4-yl)-1H-benzoimidazole-4-carboxylic acid amide

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Chemical information

Composition
Formula: C16H22N4O / Number of atoms: 43 / Formula weight: 286.372 / Formal charge: 0
Others

2rcw

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: AAI / Ideal coordinates details: Corina / Model coordinates PDB-ID: 2RCW
History
Create componentOct 18, 2007
Modify aromatic flagJun 4, 2011
Modify descriptorJun 4, 2011
Modify synonymsMar 1, 2021
External linksUniChem / ChemSpider / BindingDB / ChEMBL / ChemicalBook / CompTox / DrugBank / 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 10.04O=C(N)c1cccc2nc(nc12)C3CCN(CCC)CC3
CACTVS 3.341CCCN1CCC(CC1)c2[nH]c3c(cccc3C(N)=O)n2
OpenEye OEToolkits 1.5.0CCCN1CCC(CC1)c2[nH]c3c(cccc3n2)C(=O)N

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SMILES CANONICAL

CACTVS 3.341CCCN1CCC(CC1)c2[nH]c3c(cccc3C(N)=O)n2
OpenEye OEToolkits 1.5.0CCCN1CCC(CC1)c2[nH]c3c(cccc3n2)C(=O)N

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InChI

InChI 1.03InChI=1S/C16H22N4O/c1-2-8-20-9-6-11(7-10-20)16-18-13-5-3-4-12(15(17)21)14(13)19-16/h3-5,11H,2,6-10H2,1H3,(H2,17,21)(H,18,19)

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InChIKey

InChI 1.03KXSIHXHEHABEJX-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 10.042-(1-propylpiperidin-4-yl)-1H-benzimidazole-7-carboxamide
OpenEye OEToolkits 1.5.02-(1-propylpiperidin-4-yl)-3H-benzimidazole-4-carboxamide

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PDB entries

Showing all 1 items

PDB-2rcw:
PARP complexed with A620223

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