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9SC : Summary
Code
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9SC
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One-letter code
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X
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Molecule name
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7-[4-[4-[2,3-bis(chloranyl)phenyl]piperazin-1-yl]butoxy]-3,4-dihydro-1H-quinolin-2-one
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Synonyms
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Aripiprazole
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Systematic names
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Formula
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C23 H27 Cl2 N3 O2
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Formal charge
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0
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Molecular weight
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448.385 Da
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SMILES
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Type | Program | Version | Descriptor |
SMILES
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CACTVS |
3.385 |
Clc1cccc(N2CCN(CCCCOc3ccc4CCC(=O)Nc4c3)CC2)c1Cl |
SMILES
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OpenEye OEToolkits |
2.0.6 |
c1cc(c(c(c1)Cl)Cl)N2CCN(CC2)CCCCOc3ccc4c(c3)NC(=O)CC4 |
Canonical SMILES
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CACTVS |
3.385 |
Clc1cccc(N2CCN(CCCCOc3ccc4CCC(=O)Nc4c3)CC2)c1Cl |
Canonical SMILES
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OpenEye OEToolkits |
2.0.6 |
c1cc(c(c(c1)Cl)Cl)N2CCN(CC2)CCCCOc3ccc4c(c3)NC(=O)CC4 |
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IUPAC InChI | InChI=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) |
IUPAC InChI key | CEUORZQYGODEFX-UHFFFAOYSA-N |
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wwPDB Information |
Atom count
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57 (30 without Hydrogen)
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Polymer type
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Bound ligand
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Type description
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NON-POLYMER
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Type code
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HETAIN
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Is modified
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No
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Standard parent
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Not Assigned
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Defined at
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2018-07-11
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Last modified at
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2021-03-01
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Status
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Released
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Obsoleted
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Not Assigned
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