Chemical Components in the PDB

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222 : Summary

Code

222

One-letter code

X

Molecule name

2-(3-{(2-CHLORO-4-FLUOROPHENYL)[1-(2-CHLOROPHENYL)-6-OXO-1,6-DIHYDROPYRIDAZIN-3-YL]AMINO}PROPYL)-1H-ISOINDOLE-1,3(2H)-DIONE

Systematic names

ProgramVersionName
ACDLabs 10.04 2-(3-{(2-chloro-4-fluorophenyl)[1-(2-chlorophenyl)-6-oxo-1,6-dihydropyridazin-3-yl]amino}propyl)-1H-isoindole-1,3(2H)-dione
OpenEye OEToolkits 1.5.0 2-[3-[(2-chloro-4-fluoro-phenyl)-[1-(2-chlorophenyl)-6-oxo-pyridazin-3-yl]amino]propyl]isoindole-1,3-dione

Formula

C27 H19 Cl2 F N4 O3

Formal charge

0

Molecular weight

537.369 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 Fc1ccc(c(Cl)c1)N(C3=NN(c2c(Cl)cccc2)C(=O)C=C3)CCCN5C(=O)c4ccccc4C5=O
SMILES CACTVS 3.341 Fc1ccc(N(CCCN2C(=O)c3ccccc3C2=O)C4=NN(C(=O)C=C4)c5ccccc5Cl)c(Cl)c1
SMILES OpenEye OEToolkits 1.5.0 c1ccc2c(c1)C(=O)N(C2=O)CCCN(c3ccc(cc3Cl)F)C4=NN(C(=O)C=C4)c5ccccc5Cl
Canonical SMILES CACTVS 3.341 Fc1ccc(N(CCCN2C(=O)c3ccccc3C2=O)C4=NN(C(=O)C=C4)c5ccccc5Cl)c(Cl)c1
Canonical SMILES OpenEye OEToolkits 1.5.0 c1ccc2c(c1)C(=O)N(C2=O)CCCN(c3ccc(cc3Cl)F)C4=NN(C(=O)C=C4)c5ccccc5Cl

IUPAC InChI

InChI=1S/C27H19Cl2FN4O3/c28-20-8-3-4-9-23(20)34-25(35)13-12-24(31-34)32(22-11-10-17(30)16-21(22)29)14-5-15-33-26(36)18-6-1-2-7-19(18)27(33)37/h1-4,6-13,16H,5,14-15H2

IUPAC InChI key

QGJNGXXVCVFADC-UHFFFAOYSA-N
222

wwPDB Information

Atom count

56 (37 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2006-08-11

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned