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- ChemComp-2F5: 1H-benzimidazol-2-yl(4-{[3-(morpholin-4-yl)pyrazin-2-yl]oxy}pheny... -

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Basic information

EntryDatabase: PDB chemical components / ID: 2F5
NameName: 1H-benzimidazol-2-yl(4-{[3-(morpholin-4-yl)pyrazin-2-yl]oxy}phenyl)methanone

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Chemical information

Composition
Formula: C22H19N5O3 / Number of atoms: 49 / Formula weight: 401.418 / Formal charge: 0
Others

4mvh

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 2F5 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4MVH
History
Create componentOct 7, 2013
Initial releaseOct 23, 2013
External linksUniChem / ChemSpider / BindingDB / ChEMBL / Nikkaji / 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

ACDLabs 12.01O=C(c2nc1ccccc1n2)c5ccc(Oc4nccnc4N3CCOCC3)cc5
CACTVS 3.385O=C(c1[nH]c2ccccc2n1)c3ccc(Oc4nccnc4N5CCOCC5)cc3
OpenEye OEToolkits 1.7.6c1ccc2c(c1)[nH]c(n2)C(=O)c3ccc(cc3)Oc4c(nccn4)N5CCOCC5

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SMILES CANONICAL

CACTVS 3.385O=C(c1[nH]c2ccccc2n1)c3ccc(Oc4nccnc4N5CCOCC5)cc3
OpenEye OEToolkits 1.7.6c1ccc2c(c1)[nH]c(n2)C(=O)c3ccc(cc3)Oc4c(nccn4)N5CCOCC5

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InChI

InChI 1.03InChI=1S/C22H19N5O3/c28-19(20-25-17-3-1-2-4-18(17)26-20)15-5-7-16(8-6-15)30-22-21(23-9-10-24-22)27-11-13-29-14-12-27/h1-10H,11-14H2,(H,25,26)

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InChIKey

InChI 1.03YWFDAAMTUBHJGI-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.011H-benzimidazol-2-yl(4-{[3-(morpholin-4-yl)pyrazin-2-yl]oxy}phenyl)methanone
OpenEye OEToolkits 1.7.61H-benzimidazol-2-yl-[4-(3-morpholin-4-ylpyrazin-2-yl)oxyphenyl]methanone

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PDB entries

Showing all 1 items

PDB-4mvh:
Crystal Structure of PDE10A with Novel Keto-Benzimidazole Inhibitor

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