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



K3J : Atoms of Molecule

Total Number of Atoms: 21
Record Atom Name Symbol PDB Name Stereochemistry Is Aromatic Is Leaving Atom Charge X-Coordinate Y-Coordinate Z-Coordinate
1 N1 N N1 N Y N 0 1.715 -1.103 0.0
2 C4 C C1 N Y N 0 1.428 1.223 0.0
3 C5 C C2 N Y N 0 2.247 0.102 0.0
4 C6 C C3 N N N 0 3.745 0.264 0.001
5 N N N2 N N N 0 -1.783 -0.536 0.0
6 C C C4 N N N 0 -4.162 0.034 0.0
7 C1 C C5 N N N 0 -2.733 0.58 0.0
8 C2 C C6 N Y N 0 -0.416 -0.285 0.0
9 C3 C C7 N Y N 0 0.056 1.027 0.0
10 N2 N N3 N Y N 0 0.445 -1.292 0.0
11 H1 H H1 N N N 0 1.848 2.218 0.0
12 H2 H H2 N N N 0 4.106 0.303 1.028
13 H3 H H3 N N N 0 4.202 -0.581 -0.513
14 H4 H H4 N N N 0 4.011 1.188 -0.513
15 H5 H H5 N N N 0 -2.109 -1.449 0.0
16 H6 H H6 N N N 0 -4.318 -0.575 -0.889
17 H7 H H7 N N N 0 -4.318 -0.575 0.891
18 H8 H H8 N N N 0 -4.868 0.865 0.0
19 H9 H H9 N N N 0 -2.576 1.19 0.89
20 H10 H H10 N N N 0 -2.577 1.19 -0.89
21 H11 H H11 N N N 0 -0.626 1.865 0.0



K3J : Chemical Bonds

Total Number of Bonds: 21
Record First Atom Second Atom First Element Second Element Bond Order Type Bond Length Bond Stereochemistry Is Aromatic
1 C4 C3 C C doub 1.39 N Y
2 C4 C5 C C sing 1.39 N Y
3 C3 C2 C C sing 1.39 N Y
4 C1 C C C sing 1.53 N N
5 C1 N C N sing 1.47 N N
6 C5 C6 C C sing 1.51 N N
7 C5 N1 C N doub 1.32 N Y
8 C2 N C N sing 1.39 N N
9 C2 N2 C N doub 1.32 N Y
10 N1 N2 N N sing 1.28 N Y
11 C4 H1 C H sing 1.08 N N
12 C6 H2 C H sing 1.09 N N
13 C6 H3 C H sing 1.09 N N
14 C6 H4 C H sing 1.09 N N
15 N H5 N H sing 0.97 N N
16 C H6 C H sing 1.09 N N
17 C H7 C H sing 1.09 N N
18 C H8 C H sing 1.09 N N
19 C1 H9 C H sing 1.09 N N
20 C1 H10 C H sing 1.09 N N
21 C3 H11 C H sing 1.08 N N



K3J : Used in PDB Entries

Total Number of PDB Entries: 2
Ligand Code PDB Entry ID Type Total Distinct
K3J 5qk5 Open in New Window Bound ligand 4 1
K3J 5qsz Open in New Window Bound ligand 1 1