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- ChemComp-P98: 2-({[1-phenyl-2-(propan-2-yl)-1H-benzimidazol-6-yl]oxy}methyl)qui... -

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Basic information

EntryDatabase: PDB chemical components / ID: P98
NameName: 2-({[1-phenyl-2-(propan-2-yl)-1H-benzimidazol-6-yl]oxy}methyl)quinoline

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Chemical information

Composition
Formula: C26H23N3O / Number of atoms: 53 / Formula weight: 393.48 / Formal charge: 0
Others

3wi2

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: P98 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 3WI2
History
Create componentSep 19, 2013
Initial releaseDec 11, 2013
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 12.01n4c3ccc(OCc1nc2c(cc1)cccc2)cc3n(c4C(C)C)c5ccccc5
CACTVS 3.385CC(C)c1nc2ccc(OCc3ccc4ccccc4n3)cc2n1c5ccccc5
OpenEye OEToolkits 1.7.6CC(C)c1nc2ccc(cc2n1c3ccccc3)OCc4ccc5ccccc5n4

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SMILES CANONICAL

CACTVS 3.385CC(C)c1nc2ccc(OCc3ccc4ccccc4n3)cc2n1c5ccccc5
OpenEye OEToolkits 1.7.6CC(C)c1nc2ccc(cc2n1c3ccccc3)OCc4ccc5ccccc5n4

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InChI

InChI 1.03InChI=1S/C26H23N3O/c1-18(2)26-28-24-15-14-22(16-25(24)29(26)21-9-4-3-5-10-21)30-17-20-13-12-19-8-6-7-11-23(19)27-20/h3-16,18H,17H2,1-2H3

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InChIKey

InChI 1.03DUSPRZSUFQRSKK-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.012-({[1-phenyl-2-(propan-2-yl)-1H-benzimidazol-6-yl]oxy}methyl)quinoline
OpenEye OEToolkits 1.7.62-[(3-phenyl-2-propan-2-yl-benzimidazol-5-yl)oxymethyl]quinoline

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PDB entries

Showing all 1 items

PDB-3wi2:
Crystal structure of PDE10A in complex with inhibitor

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