Chemical Components in the PDB

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K3J : Summary

Code

K3J

One-letter code

X

Molecule name

N-ethyl-6-methylpyridazin-3-amine

Systematic names

ProgramVersionName
ACDLabs 12.01 N-ethyl-6-methylpyridazin-3-amine
OpenEye OEToolkits 2.0.6 ~{N}-ethyl-6-methyl-pyridazin-3-amine

Formula

C7 H11 N3

Formal charge

0

Molecular weight

137.182 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 n1nc(NCC)ccc1C
SMILES CACTVS 3.385 CCNc1ccc(C)nn1
SMILES OpenEye OEToolkits 2.0.6 CCNc1ccc(nn1)C
Canonical SMILES CACTVS 3.385 CCNc1ccc(C)nn1
Canonical SMILES OpenEye OEToolkits 2.0.6 CCNc1ccc(nn1)C

IUPAC InChI

InChI=1S/C7H11N3/c1-3-8-7-5-4-6(2)9-10-7/h4-5H,3H2,1-2H3,(H,8,10)

IUPAC InChI key

RNOJUWVVUNEZSV-UHFFFAOYSA-N
K3J

wwPDB Information

Atom count

21 (10 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2018-10-25

Last modified at

2018-12-14

Status

Released

Obsoleted

Not Assigned