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- ChemComp-47Q: 5-[(pyridin-2-ylmethyl)amino]-1,3-dihydro-2H-benzimidazol-2-one -

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Basic information

EntryDatabase: PDB chemical components / ID: 47Q
NameName: 5-[(pyridin-2-ylmethyl)amino]-1,3-dihydro-2H-benzimidazol-2-one

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Chemical information

Composition
Formula: C13H12N4O / Number of atoms: 30 / Formula weight: 240.261 / Formal charge: 0
Others

4y4x

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 47Q / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4Y4X
History
Create componentFeb 11, 2015
Initial releaseMar 2, 2016
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 12.01O=C2Nc1ccc(cc1N2)NCc3ncccc3
CACTVS 3.385O=C1Nc2ccc(NCc3ccccn3)cc2N1
OpenEye OEToolkits 1.9.2c1ccnc(c1)CNc2ccc3c(c2)NC(=O)N3

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SMILES CANONICAL

CACTVS 3.385O=C1Nc2ccc(NCc3ccccn3)cc2N1
OpenEye OEToolkits 1.9.2c1ccnc(c1)CNc2ccc3c(c2)NC(=O)N3

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InChI

InChI 1.03InChI=1S/C13H12N4O/c18-13-16-11-5-4-9(7-12(11)17-13)15-8-10-3-1-2-6-14-10/h1-7,15H,8H2,(H2,16,17,18)

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InChIKey

InChI 1.03MRKXGDLFRQWMOW-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.015-[(pyridin-2-ylmethyl)amino]-1,3-dihydro-2H-benzimidazol-2-one
OpenEye OEToolkits 1.9.25-(pyridin-2-ylmethylamino)-1,3-dihydrobenzimidazol-2-one

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PDB entries

Showing all 1 items

PDB-4y4x:
Endothiapepsin in complex with fragment 51

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