Chemical Components in the PDB

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9SC : Summary

Code

9SC

One-letter code

X

Molecule name

7-[4-[4-[2,3-bis(chloranyl)phenyl]piperazin-1-yl]butoxy]-3,4-dihydro-1H-quinolin-2-one

Synonyms

Aripiprazole

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.6 7-[4-[4-[2,3-bis(chloranyl)phenyl]piperazin-1-yl]butoxy]-3,4-dihydro-1~{H}-quinolin-2-one

Formula

C23 H27 Cl2 N3 O2

Formal charge

0

Molecular weight

448.385 Da

SMILES

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

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
9SC

wwPDB Information

Atom count

57 (30 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2018-07-11

Last modified at

2021-03-01

Status

Released

Obsoleted

Not Assigned