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- ChemComp-9SC: 7-[4-[4-[2,3-bis(chloranyl)phenyl]piperazin-1-yl]butoxy]-3,4-dihy... -

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Basic information

EntryDatabase: PDB chemical components / ID: 9SC
NameName: 7-[4-[4-[2,3-bis(chloranyl)phenyl]piperazin-1-yl]butoxy]-3,4-dihydro-1H-quinolin-2-one
Synonyms: Aripiprazole

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Chemical information

Composition
Formula: C23H27Cl2N3O2 / Number of atoms: 57 / Formula weight: 448.385 / Formal charge: 0
Others

6a7p

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: 9SC / Ideal coordinates details: Corina / Model coordinates PDB-ID: 6A7P
History
Create componentJul 11, 2018
Initial releaseOct 24, 2018
Modify synonymsMar 1, 2021
External linksUniChem / ChemSpider / 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 3.385Clc1cccc(N2CCN(CCCCOc3ccc4CCC(=O)Nc4c3)CC2)c1Cl
OpenEye OEToolkits 2.0.6c1cc(c(c(c1)Cl)Cl)N2CCN(CC2)CCCCOc3ccc4c(c3)NC(=O)CC4

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SMILES CANONICAL

CACTVS 3.385Clc1cccc(N2CCN(CCCCOc3ccc4CCC(=O)Nc4c3)CC2)c1Cl
OpenEye OEToolkits 2.0.6c1cc(c(c(c1)Cl)Cl)N2CCN(CC2)CCCCOc3ccc4c(c3)NC(=O)CC4

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InChI

InChI 1.03InChI=1S/C23H27Cl2N3O2/c24-19-4-3-5-21(23(19)25)28-13-11-27(12-14-28)10-1-2-15-30-18-8-6-17-7-9-22(29)26-20(17)16-18/h3-6,8,16H,1-2,7,9-15H2,(H,26,29)

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InChIKey

InChI 1.03CEUORZQYGODEFX-UHFFFAOYSA-N

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PDB entries

Showing all 5 items

PDB-6a7p:
Human serum albumin complexed with aripiprazole

PDB-7e2z:
Aripiprazole-bound serotonin 1A (5-HT1A) receptor-Gi protein complex

PDB-7voe:
Crystal structure of 5-HT2AR in complex with aripiprazole

PDB-7vr9:
Crystal structure of human serum albumin complex with aripiprazole and myristic acid

PDB-7wkz:
Crystal structure of the HSA complex with mycophenolate and aripiprazole

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