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- ChemComp-2W1: 1H-benzimidazol-2-yl(4-{[3-(tetrahydro-2H-pyran-4-yl)pyridin-2-yl... -

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Basic information

EntryDatabase: PDB chemical components / ID: 2W1
NameName: 1H-benzimidazol-2-yl(4-{[3-(tetrahydro-2H-pyran-4-yl)pyridin-2-yl]oxy}phenyl)methanone

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Chemical information

Composition
Formula: C24H21N3O3 / Number of atoms: 51 / Formula weight: 399.442 / Formal charge: 0
Others

4phw

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 2W1 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4PHW
History
Create componentMay 9, 2014
Initial releaseAug 6, 2014
Modify descriptorSep 5, 2014
External linksUniChem / ChemSpider / BindingDB / ChEMBL / PubChem / 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 12.01O=C(c2nc1ccccc1n2)c5ccc(Oc3ncccc3C4CCOCC4)cc5
CACTVS 3.385O=C(c1[nH]c2ccccc2n1)c3ccc(Oc4ncccc4C5CCOCC5)cc3
OpenEye OEToolkits 1.9.2c1ccc2c(c1)[nH]c(n2)C(=O)c3ccc(cc3)Oc4c(cccn4)C5CCOCC5

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SMILES CANONICAL

CACTVS 3.385O=C(c1[nH]c2ccccc2n1)c3ccc(Oc4ncccc4C5CCOCC5)cc3
OpenEye OEToolkits 1.9.2c1ccc2c(c1)[nH]c(n2)C(=O)c3ccc(cc3)Oc4c(cccn4)C5CCOCC5

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InChI

InChI 1.03InChI=1S/C24H21N3O3/c28-22(23-26-20-5-1-2-6-21(20)27-23)17-7-9-18(10-8-17)30-24-19(4-3-13-25-24)16-11-14-29-15-12-16/h1-10,13,16H,11-12,14-15H2,(H,26,27)

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InChIKey

InChI 1.03NQQHFVCQMJVYTB-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.011H-benzimidazol-2-yl(4-{[3-(tetrahydro-2H-pyran-4-yl)pyridin-2-yl]oxy}phenyl)methanone
OpenEye OEToolkits 1.9.21H-benzimidazol-2-yl-[4-[3-(oxan-4-yl)pyridin-2-yl]oxyphenyl]methanone

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PDB entries

Showing all 1 items

PDB-4phw:
Crystal Structure of PDE10A with 1H-benzimidazol-2-yl(4-((3-(tetrahydro-2H-pyran-4-yl)-2-pyridinyl)oxy)phenyl)methanone

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