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- ChemComp-A92: 2-{2-fluoro-4-[(2S)-piperidin-2-yl]phenyl}-1H-benzimidazole-7-car... -

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Basic information

EntryDatabase: PDB chemical components / ID: A92
NameName: 2-{2-fluoro-4-[(2S)-piperidin-2-yl]phenyl}-1H-benzimidazole-7-carboxamide

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Chemical information

Composition
Formula: C19H19FN4O / Number of atoms: 44 / Formula weight: 338.379 / Formal charge: 0
Others

3l3m

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: A92 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 3L3M
History
Create componentJan 21, 2010
Modify aromatic flagJun 4, 2011
Modify descriptorJun 4, 2011
External linksUniChem / ChemSpider / BindingDB / ChEMBL / 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

CACTVS 3.352NC(=O)c1cccc2nc([nH]c12)c3ccc(cc3F)[CH]4CCCCN4
OpenEye OEToolkits 1.7.0c1cc(c2c(c1)nc([nH]2)c3ccc(cc3F)C4CCCCN4)C(=O)N

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SMILES CANONICAL

CACTVS 3.352NC(=O)c1cccc2nc([nH]c12)c3ccc(cc3F)[C@@H]4CCCCN4
OpenEye OEToolkits 1.7.0c1cc(c2c(c1)nc([nH]2)c3ccc(cc3F)[C@@H]4CCCCN4)C(=O)N

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InChI

InChI 1.03InChI=1S/C19H19FN4O/c20-14-10-11(15-5-1-2-9-22-15)7-8-12(14)19-23-16-6-3-4-13(18(21)25)17(16)24-19/h3-4,6-8,10,15,22H,1-2,5,9H2,(H2,21,25)(H,23,24)/t15-/m0/s1

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InChIKey

InChI 1.03LGVIXHMVSRYWJL-HNNXBMFYSA-N

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SYSTEMATIC NAME

OpenEye OEToolkits 1.6.12-[2-fluoro-4-[(2S)-piperidin-2-yl]phenyl]-3H-benzimidazole-4-carboxamide

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PDB entries

Showing all 1 items

PDB-3l3m:
PARP complexed with A927929

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