Chemical Components in the PDB

pdbe.org/chem
wwPDB
EMDataBank
spacer

52P : Summary

Code

52P

One-letter code

X

Molecule name

5-(2,6-dichlorophenyl)-2-[(2,4-difluorophenyl)sulfanyl]-6H-pyrimido[1,6-b]pyridazin-6-one

Systematic names

ProgramVersionName
ACDLabs 10.04 5-(2,6-dichlorophenyl)-2-[(2,4-difluorophenyl)sulfanyl]-6H-pyrimido[1,6-b]pyridazin-6-one
OpenEye OEToolkits 1.5.0 5-(2,6-dichlorophenyl)-2-(2,4-difluorophenyl)sulfanyl-pyridazino[6,1-f]pyrimidin-6-one

Formula

C19 H9 Cl2 F2 N3 O S

Formal charge

0

Molecular weight

436.262 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 Fc4ccc(SC1=NN2C(C=C1)=C(C(=O)N=C2)c3c(Cl)cccc3Cl)c(F)c4
SMILES CACTVS 3.341 Fc1ccc(SC2=NN3C=NC(=O)C(=C3C=C2)c4c(Cl)cccc4Cl)c(F)c1
SMILES OpenEye OEToolkits 1.5.0 c1cc(c(c(c1)Cl)C2=C3C=CC(=NN3C=NC2=O)Sc4ccc(cc4F)F)Cl
Canonical SMILES CACTVS 3.341 Fc1ccc(SC2=NN3C=NC(=O)C(=C3C=C2)c4c(Cl)cccc4Cl)c(F)c1
Canonical SMILES OpenEye OEToolkits 1.5.0 c1cc(c(c(c1)Cl)C2=C3C=CC(=NN3C=NC2=O)Sc4ccc(cc4F)F)Cl

IUPAC InChI

InChI=1S/C19H9Cl2F2N3OS/c20-11-2-1-3-12(21)17(11)18-14-5-7-16(25-26(14)9-24-19(18)27)28-15-6-4-10(22)8-13(15)23/h1-9H

IUPAC InChI key

VEPKQEUBKLEPRA-UHFFFAOYSA-N
52P

wwPDB Information

Atom count

37 (28 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2008-11-26

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned