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- ChemComp-E2J: 6-(2-{4-[bis(4-fluorophenyl)methylidene]piperidin-1-yl}ethyl)-7-m... -

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Basic information

EntryDatabase: PDB chemical components / ID: E2J
NameName: 6-(2-{4-[bis(4-fluorophenyl)methylidene]piperidin-1-yl}ethyl)-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidin-5-one
Synonyms: Ritanserin
Commentmedication, antidepressant, antagonist*YM

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Chemical information

Composition
Formula: C27H25F2N3OS / Number of atoms: 59 / Formula weight: 477.569 / Formal charge: 0
Others

6bqh

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: E2J / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6BQH
History
Create componentNov 28, 2017
Initial releaseFeb 14, 2018
Modify synonymsJun 5, 2020
External linksUniChem / ChemSpider / BindingDB / Brenda / ChEBI / 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

ACDLabs 12.01C5=4N(C(C(CCN1CCC(\CC1)=C(/c2ccc(cc2)F)c3ccc(F)cc3)=C(N=4)C)=O)C=CS5
CACTVS 3.385CC1=C(CCN2CCC(CC2)=C(c3ccc(F)cc3)c4ccc(F)cc4)C(=O)N5C=CSC5=N1
OpenEye OEToolkits 2.0.6CC1=C(C(=O)N2C=CSC2=N1)CCN3CCC(=C(c4ccc(cc4)F)c5ccc(cc5)F)CC3

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SMILES CANONICAL

CACTVS 3.385CC1=C(CCN2CCC(CC2)=C(c3ccc(F)cc3)c4ccc(F)cc4)C(=O)N5C=CSC5=N1
OpenEye OEToolkits 2.0.6CC1=C(C(=O)N2C=CSC2=N1)CCN3CCC(=C(c4ccc(cc4)F)c5ccc(cc5)F)CC3

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InChI

InChI 1.03InChI=1S/C27H25F2N3OS/c1-18-24(26(33)32-16-17-34-27(32)30-18)12-15-31-13-10-21(11-14-31)25(19-2-6-22(28)7-3-19)20-4-8-23(29)9-5-20/h2-9,16-17H,10-15H2,1H3

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InChIKey

InChI 1.03JUQLTPCYUFPYKE-UHFFFAOYSA-N

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SYSTEMATIC NAME

ACDLabs 12.016-(2-{4-[bis(4-fluorophenyl)methylidene]piperidin-1-yl}ethyl)-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidin-5-one
OpenEye OEToolkits 2.0.66-[2-[4-[bis(4-fluorophenyl)methylidene]piperidin-1-yl]ethyl]-7-methyl-[1,3]thiazolo[3,2-a]pyrimidin-5-one

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PDB entries

Showing all 1 items

PDB-6bqh:
Crystal structure of 5-HT2C in complex with ritanserin

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