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- ChemComp-8NU: 3-[2-[4-(6-fluoranyl-1,2-benzoxazol-3-yl)piperidin-1-yl]ethyl]-2-... -

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Basic information

EntryDatabase: PDB chemical components / ID: 8NU
NameName: 3-[2-[4-(6-fluoranyl-1,2-benzoxazol-3-yl)piperidin-1-yl]ethyl]-2-methyl-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidin-4-one
Commentantipsychotic*YM

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Chemical information

Composition
Formula: C23H27FN4O2 / Number of atoms: 57 / Formula weight: 410.484 / Formal charge: 0
OthersType: NON-POLYMER / PDB classification: HETAIN / Three letter code: 8NU / Ideal coordinates details: Corina
History
Create componentAug 17, 2017
Initial releaseJan 31, 2018
External linksUniChem / ChemSpider / BindingDB / Brenda / ChEBI / ChEMBL / ChemicalBook / CompTox / DailyMed / DrugBank / GtoPharmacology / HMDB / 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 12.01CC=1N=C5CCCCN5C(C=1CCN2CCC(CC2)c4c3c(cc(cc3)F)on4)=O
CACTVS 3.385CC1=C(CCN2CCC(CC2)c3noc4cc(F)ccc34)C(=O)N5CCCCC5=N1
OpenEye OEToolkits 1.7.6CC1=C(C(=O)N2CCCCC2=N1)CCN3CCC(CC3)c4c5ccc(cc5on4)F

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SMILES CANONICAL

CACTVS 3.385CC1=C(CCN2CCC(CC2)c3noc4cc(F)ccc34)C(=O)N5CCCCC5=N1
OpenEye OEToolkits 1.7.6CC1=C(C(=O)N2CCCCC2=N1)CCN3CCC(CC3)c4c5ccc(cc5on4)F

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InChI

InChI 1.03InChI=1S/C23H27FN4O2/c1-15-18(23(29)28-10-3-2-4-21(28)25-15)9-13-27-11-7-16(8-12-27)22-19-6-5-17(24)14-20(19)30-26-22/h5-6,14,16H,2-4,7-13H2,1H3

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InChIKey

InChI 1.03RAPZEAPATHNIPO-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.013-{2-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]ethyl}-2-methyl-6,7,8,9-tetrahydro-4H-pyrido[1,2-a]pyrimidin-4-one
OpenEye OEToolkits 1.7.63-[2-[4-(6-fluoranyl-1,2-benzoxazol-3-yl)piperidin-1-yl]ethyl]-2-methyl-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidin-4-one

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PDB entries

Showing all 2 items

PDB-6a93:
Crystal structure of 5-HT2AR in complex with risperidone

PDB-6cm4:
Structure of the D2 Dopamine Receptor Bound to the Atypical Antipsychotic Drug Risperidone

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