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- ChemComp-7RU: 3-[4-[2-[4-[2,3-bis(chloranyl)phenyl]piperazin-1-yl]ethyl]cyclohe... -

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Basic information

EntryDatabase: PDB chemical components / ID: 7RU
NameName: 3-[4-[2-[4-[2,3-bis(chloranyl)phenyl]piperazin-1-yl]ethyl]cyclohexyl]-1,1-dimethyl-urea
Synonyms: Cariprazine
Commentantipsychotic*YM

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Chemical information

Composition
Formula: C21H32Cl2N4O / Number of atoms: 60 / Formula weight: 427.411 / Formal charge: 0
Others

7vod

Type: non-polymer / PDB classification: HETAIN / Three letter code: 7RU / Ideal coordinates details: Corina / Model coordinates PDB-ID: 7VOD
History
Create componentOct 15, 2021
Modify synonymsDec 14, 2021
Initial releaseDec 22, 2021
External linksUniChem / ChemSpider / BindingDB / ChEBI / ChemicalBook / DailyMed / DrugBank / GtoPharmacology / Nikkaji / PubChem_TPharma / 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 3.385CN(C)C(=O)N[CH]1CC[CH](CC1)CCN2CCN(CC2)c3cccc(Cl)c3Cl
OpenEye OEToolkits 2.0.7CN(C)C(=O)NC1CCC(CC1)CCN2CCN(CC2)c3cccc(c3Cl)Cl

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SMILES CANONICAL

CACTVS 3.385CN(C)C(=O)N[C@H]1CC[C@@H](CC1)CCN2CCN(CC2)c3cccc(Cl)c3Cl
OpenEye OEToolkits 2.0.7CN(C)C(=O)NC1CCC(CC1)CCN2CCN(CC2)c3cccc(c3Cl)Cl

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InChI

InChI 1.03InChI=1S/C21H32Cl2N4O/c1-25(2)21(28)24-17-8-6-16(7-9-17)10-11-26-12-14-27(15-13-26)19-5-3-4-18(22)20(19)23/h3-5,16-17H,6-15H2,1-2H3,(H,24,28)/t16-,17-

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InChIKey

InChI 1.03KPWSJANDNDDRMB-QAQDUYKDSA-N

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PDB entries

Showing all 1 items

PDB-7vod:
Crystal structure of 5-HT2AR in complex with cariprazine

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