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- ChemComp-3GN: 2-[(2S)-2-methylpyrrolidin-2-yl]-1H-benzimidazole-7-carboxamide -

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Basic information

EntryDatabase: PDB chemical components / ID: 3GN
NameName: 2-[(2S)-2-methylpyrrolidin-2-yl]-1H-benzimidazole-7-carboxamide

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Chemical information

Composition
Formula: C13H16N4O / Number of atoms: 34 / Formula weight: 244.292 / Formal charge: 0
Others

3gn7

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 3GN / Ideal coordinates details: Corina / Model coordinates PDB-ID: 3GN7
History
Create componentMar 17, 2009
Modify aromatic flagJun 4, 2011
Modify descriptorJun 4, 2011
External linksUniChem / ChemSpider / 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)c3c1c(nc(n1)C2(NCCC2)C)ccc3
CACTVS 3.341C[C]1(CCCN1)c2[nH]c3c(cccc3C(N)=O)n2
OpenEye OEToolkits 1.5.0CC1(CCCN1)c2[nH]c3c(cccc3n2)C(=O)N

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SMILES CANONICAL

CACTVS 3.341C[C@]1(CCCN1)c2[nH]c3c(cccc3C(N)=O)n2
OpenEye OEToolkits 1.5.0C[C@]1(CCCN1)c2[nH]c3c(cccc3n2)C(=O)N

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InChI

InChI 1.03InChI=1S/C13H16N4O/c1-13(6-3-7-15-13)12-16-9-5-2-4-8(11(14)18)10(9)17-12/h2,4-5,15H,3,6-7H2,1H3,(H2,14,18)(H,16,17)/t13-/m0/s1

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InChIKey

InChI 1.03JNAHVYVRKWKWKQ-ZDUSSCGKSA-N

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SYSTEMATIC NAME

ACDLabs 10.042-[(2S)-2-methylpyrrolidin-2-yl]-1H-benzimidazole-7-carboxamide
OpenEye OEToolkits 1.5.02-[(2S)-2-methylpyrrolidin-2-yl]-3H-benzimidazole-4-carboxamide

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PDB entries

Showing all 2 items

PDB-3gn7:
PARP complexed with A861696

PDB-4tjy:
Crystal Structure of human Tankyrase 2 in complex with ABT-888.

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