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- ChemComp-N90: 1-(diphenylmethyl)-4-[(2E)-3-phenylprop-2-en-1-yl]piperazine -

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Open data


ID or keywords:

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Basic information

EntryDatabase: PDB chemical components / ID: N90
NameName: 1-(diphenylmethyl)-4-[(2E)-3-phenylprop-2-en-1-yl]piperazine
Synonyms: Cinnarizine
Commentchemotherapy, channel blocker*YM

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Chemical information

Composition
Formula: C26H28N2 / Number of atoms: 56 / Formula weight: 368.514 / Formal charge: 0
Others

7uhf

Type: non-polymer / PDB classification: HETAIN / Three letter code: N90 / Ideal coordinates details: Corina / Model coordinates PDB-ID: 7UHF
History
Create componentMar 28, 2022
Initial releaseMay 11, 2022
External linksUniChem / ChemSpider / BindingDB / Brenda / ChEBI / ChemicalBook / CompTox / DrugBank / GtoPharmacology / 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 12.01c1ccccc1C(c1ccccc1)N1CCN(CC1)C/C=C/c1ccccc1
CACTVS 3.385C1CN(CCN1CC=Cc2ccccc2)C(c3ccccc3)c4ccccc4
OpenEye OEToolkits 2.0.7c1ccc(cc1)C=CCN2CCN(CC2)C(c3ccccc3)c4ccccc4

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SMILES CANONICAL

CACTVS 3.385C1CN(CCN1C/C=C/c2ccccc2)C(c3ccccc3)c4ccccc4
OpenEye OEToolkits 2.0.7c1ccc(cc1)/C=C/CN2CCN(CC2)C(c3ccccc3)c4ccccc4

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InChI

InChI 1.03InChI=1S/C26H28N2/c1-4-11-23(12-5-1)13-10-18-27-19-21-28(22-20-27)26(24-14-6-2-7-15-24)25-16-8-3-9-17-25/h1-17,26H,18-22H2/b13-10+

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InChIKey

InChI 1.03DERZBLKQOCDDDZ-JLHYYAGUSA-N

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SYSTEMATIC NAME

ACDLabs 12.011-(diphenylmethyl)-4-[(2E)-3-phenylprop-2-en-1-yl]piperazine
OpenEye OEToolkits 2.0.71-(diphenylmethyl)-4-[(~{E})-3-phenylprop-2-enyl]piperazine

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PDB entries

Showing all 1 items

PDB-7uhf:
Human L-type voltage-gated calcium channel Cav1.3 in the presence of cinnarizine at 3.1 Angstrom resolution

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