Chemical Components in the PDB

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LAJ : Summary

Code

LAJ

One-letter code

X

Molecule name

N-methyl-4-{[2-(methylsulfonyl)phenyl]amino}-6-[(pyridin-2-yl)amino]pyridazine-3-carboxamide

Systematic names

ProgramVersionName
ACDLabs 12.01 N-methyl-4-{[2-(methylsulfonyl)phenyl]amino}-6-[(pyridin-2-yl)amino]pyridazine-3-carboxamide
OpenEye OEToolkits 2.0.7 ~{N}-methyl-4-[(2-methylsulfonylphenyl)amino]-6-(pyridin-2-ylamino)pyridazine-3-carboxamide

Formula

C18 H18 N6 O3 S

Formal charge

0

Molecular weight

398.439 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 c3(Nc1nnc(c(c1)Nc2c(cccc2)S(C)(=O)=O)C(NC)=O)ccccn3
SMILES CACTVS 3.385 CNC(=O)c1nnc(Nc2ccccn2)cc1Nc3ccccc3[S](C)(=O)=O
SMILES OpenEye OEToolkits 2.0.7 CNC(=O)c1c(cc(nn1)Nc2ccccn2)Nc3ccccc3S(=O)(=O)C
Canonical SMILES CACTVS 3.385 CNC(=O)c1nnc(Nc2ccccn2)cc1Nc3ccccc3[S](C)(=O)=O
Canonical SMILES OpenEye OEToolkits 2.0.7 CNC(=O)c1c(cc(nn1)Nc2ccccn2)Nc3ccccc3S(=O)(=O)C

IUPAC InChI

InChI=1S/C18H18N6O3S/c1-19-18(25)17-13(21-12-7-3-4-8-14(12)28(2,26)27)11-16(23-24-17)22-15-9-5-6-10-20-15/h3-11H,1-2H3,(H,19,25)(H2,20,21,22,23)

IUPAC InChI key

KUHISBZXQSKCLH-UHFFFAOYSA-N
LAJ

wwPDB Information

Atom count

46 (28 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2019-02-15

Last modified at

2019-07-26

Status

Released

Obsoleted

Not Assigned