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- ChemComp-SIP: 8-[4-(4-fluorophenyl)-4-oxidanylidene-butyl]-1-phenyl-1,3,8-triaz... -

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Open data


ID or keywords:

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Basic information

EntryDatabase: PDB chemical components / ID: SIP
NameName: 8-[4-(4-fluorophenyl)-4-oxidanylidene-butyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one
Synonyms: Spiperone
Commentantipsychotic*YM

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Chemical information

Composition
Formula: C23H26FN3O2 / Number of atoms: 55 / Formula weight: 395.47 / Formal charge: 0
Others

5y3f
PDB Unreleased entry

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: SIP / Ideal coordinates details: Corina / Model coordinates PDB-ID: 5Y3F
History
Create componentAug 8, 2017
Initial releaseDec 30, 2020
Modify synonymsMar 1, 2021
External linksUniChem / ChemSpider / BindingDB / Brenda / ChEBI / ChEMBL / ChemicalBook / CompTox / 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

CACTVS 3.385Fc1ccc(cc1)C(=O)CCCN2CCC3(CC2)N(CNC3=O)c4ccccc4
OpenEye OEToolkits 2.0.6c1ccc(cc1)N2CNC(=O)C23CCN(CC3)CCCC(=O)c4ccc(cc4)F

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SMILES CANONICAL

CACTVS 3.385Fc1ccc(cc1)C(=O)CCCN2CCC3(CC2)N(CNC3=O)c4ccccc4
OpenEye OEToolkits 2.0.6c1ccc(cc1)N2CNC(=O)C23CCN(CC3)CCCC(=O)c4ccc(cc4)F

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InChI

InChI 1.03InChI=1S/C23H26FN3O2/c24-19-10-8-18(9-11-19)21(28)7-4-14-26-15-12-23(13-16-26)22(29)25-17-27(23)20-5-2-1-3-6-20/h1-3,5-6,8-11H,4,7,12-17H2,(H,25,29)

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InChIKey

InChI 1.03DKGZKTPJOSAWFA-UHFFFAOYSA-N

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PDB entries

Showing all 1 items

PDB-7dfp:
Human dopamine D2 receptor in complex with spiperone

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