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- ChemComp-1II: 3-[1-[4,4-bis(4-fluorophenyl)butyl]piperidin-4-yl]-1~{H}-benzimid... -

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Basic information

EntryDatabase: PDB chemical components / ID: 1II
NameName: 3-[1-[4,4-bis(4-fluorophenyl)butyl]piperidin-4-yl]-1~{H}-benzimidazol-2-one

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Chemical information

Composition
Formula: C28H29F2N3O / Number of atoms: 63 / Formula weight: 461.546 / Formal charge: 0
Others

7wll

Type: non-polymer / PDB classification: HETAIN / Three letter code: 1II / Ideal coordinates details: Corina / Model coordinates PDB-ID: 7WLL
History
Create componentJan 23, 2022
Initial releaseMay 4, 2022
External linksUniChem / ChemSpider / BindingDB / Brenda / ChEBI / ChEMBL / ChemicalBook / CompTox / DailyMed / DrugBank / GtoPharmacology / HMDB / KEGG_Ligand / 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(CCCN2CCC(CC2)N3C(=O)Nc4ccccc34)c5ccc(F)cc5
OpenEye OEToolkits 2.0.7c1ccc2c(c1)NC(=O)N2C3CCN(CC3)CCCC(c4ccc(cc4)F)c5ccc(cc5)F

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SMILES CANONICAL

CACTVS 3.385Fc1ccc(cc1)C(CCCN2CCC(CC2)N3C(=O)Nc4ccccc34)c5ccc(F)cc5
OpenEye OEToolkits 2.0.7c1ccc2c(c1)NC(=O)N2C3CCN(CC3)CCCC(c4ccc(cc4)F)c5ccc(cc5)F

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InChI

InChI 1.03InChI=1S/C28H29F2N3O/c29-22-11-7-20(8-12-22)25(21-9-13-23(30)14-10-21)4-3-17-32-18-15-24(16-19-32)33-27-6-2-1-5-26(27)31-28(33)34/h1-2,5-14,24-25H,3-4,15-19H2,(H,31,34)

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InChIKey

InChI 1.03YVUQSNJEYSNKRX-UHFFFAOYSA-N

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PDB entries

Showing all 3 items

PDB-7wll:
CryoEM structure of human low-voltage activated T-type calcium channel Cav3.3 in complex with pimozide(PMZ)

PDB-8gu1:
Crystal Structure of putative amino acid binding periplasmic ABC transporter protein from Candidatus Liberibacter asiaticus in complex with Pimozide

PDB-8zyq:
Cryo-EM Structure of pimozide-bound hERG Channel

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