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- ChemComp-15J: (1-{3-[4-(1H-benzimidazol-2-ylamino)phenoxy]pyridin-2-yl}piperidi... -

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Basic information

EntryDatabase: PDB chemical components / ID: 15J
NameName: (1-{3-[4-(1H-benzimidazol-2-ylamino)phenoxy]pyridin-2-yl}piperidin-4-yl)methanol

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Chemical information

Composition
Formula: C24H25N5O2 / Number of atoms: 56 / Formula weight: 415.488 / Formal charge: 0
Others

4heu

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 15J / Ideal coordinates details: Corina / Model coordinates PDB-ID: 4HEU
History
Create componentOct 12, 2012
Initial releaseDec 7, 2012
External linksUniChem / ChemSpider / BindingDB / ChEMBL / PubChem / PubChem_TPharma / 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 12.01n4cccc(Oc3ccc(Nc2nc1ccccc1n2)cc3)c4N5CCC(CC5)CO
CACTVS 3.370OCC1CCN(CC1)c2ncccc2Oc3ccc(Nc4[nH]c5ccccc5n4)cc3
OpenEye OEToolkits 1.7.6c1ccc2c(c1)[nH]c(n2)Nc3ccc(cc3)Oc4cccnc4N5CCC(CC5)CO

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SMILES CANONICAL

CACTVS 3.370OCC1CCN(CC1)c2ncccc2Oc3ccc(Nc4[nH]c5ccccc5n4)cc3
OpenEye OEToolkits 1.7.6c1ccc2c(c1)[nH]c(n2)Nc3ccc(cc3)Oc4cccnc4N5CCC(CC5)CO

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InChI

InChI 1.03InChI=1S/C24H25N5O2/c30-16-17-11-14-29(15-12-17)23-22(6-3-13-25-23)31-19-9-7-18(8-10-19)26-24-27-20-4-1-2-5-21(20)28-24/h1-10,13,17,30H,11-12,14-16H2,(H2,26,27,28)

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InChIKey

InChI 1.03XGFBQNCOZRNUGL-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.01(1-{3-[4-(1H-benzimidazol-2-ylamino)phenoxy]pyridin-2-yl}piperidin-4-yl)methanol
OpenEye OEToolkits 1.7.6[1-[3-[4-(1H-benzimidazol-2-ylamino)phenoxy]pyridin-2-yl]piperidin-4-yl]methanol

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PDB entries

Showing all 1 items

PDB-4heu:
Crystal Structure of PDE10A with a biaryl ether inhibitor ((1-(3-(4-((1H-benzo[d]imidazol-2-yl)amino)phenoxy)pyridin-2-yl)piperidin-4-yl)methanol)

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