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- ChemComp-QJ9: 1-{(3S)-1-[4-(1-benzofuran-2-yl)pyrimidin-2-yl]piperidin-3-yl}-3-... -

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Basic information

EntryDatabase: PDB chemical components / ID: QJ9
NameName: 1-{(3S)-1-[4-(1-benzofuran-2-yl)pyrimidin-2-yl]piperidin-3-yl}-3-ethyl-1,3-dihydro-2H-benzimidazol-2-one

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Chemical information

Composition
Formula: C26H25N5O2 / Number of atoms: 58 / Formula weight: 439.509 / Formal charge: 0
Others

3qj9

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: QJ9 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 3QJ9
History
Create componentFeb 1, 2011
Modify aromatic flagJun 4, 2011
Modify descriptorJun 4, 2011
External linksUniChem / ChemSpider / Brenda / ChEMBL / Nikkaji / 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 12.01O=C2N(c1ccccc1N2C6CCCN(c3nccc(n3)c5oc4ccccc4c5)C6)CC
CACTVS 3.370CCN1C(=O)N([CH]2CCCN(C2)c3nccc(n3)c4oc5ccccc5c4)c6ccccc16
OpenEye OEToolkits 1.7.0CCN1c2ccccc2N(C1=O)C3CCCN(C3)c4nccc(n4)c5cc6ccccc6o5

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SMILES CANONICAL

CACTVS 3.370CCN1C(=O)N([C@H]2CCCN(C2)c3nccc(n3)c4oc5ccccc5c4)c6ccccc16
OpenEye OEToolkits 1.7.0CCN1c2ccccc2N(C1=O)[C@H]3CCCN(C3)c4nccc(n4)c5cc6ccccc6o5

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InChI

InChI 1.03InChI=1S/C26H25N5O2/c1-2-30-21-10-4-5-11-22(21)31(26(30)32)19-9-7-15-29(17-19)25-27-14-13-20(28-25)24-16-18-8-3-6-12-23(18)33-24/h3-6,8,10-14,16,19H,2,7,9,15,17H2,1H3/t19-/m0/s1

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InChIKey

InChI 1.03NXTBLPPTZRPJCA-IBGZPJMESA-N

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SYSTEMATIC NAME

ACDLabs 12.011-{(3S)-1-[4-(1-benzofuran-2-yl)pyrimidin-2-yl]piperidin-3-yl}-3-ethyl-1,3-dihydro-2H-benzimidazol-2-one
OpenEye OEToolkits 1.7.01-[(3S)-1-[4-(1-benzofuran-2-yl)pyrimidin-2-yl]piperidin-3-yl]-3-ethyl-benzimidazol-2-one

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PDB entries

Showing all 1 items

PDB-3qj9:
Crystal structure of fatty acid amide hydrolase with small molecule inhibitor

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