Chemical Components in the PDB

pdbe.org/chem
wwPDB
EMDataBank
spacer

K8F : Summary

Code

K8F

One-letter code

X

Molecule name

6-[3-(3,3-difluoroazetidin-1-yl)propyl]-4-methylpyridin-2-amine

Systematic names

ProgramVersionName
ACDLabs 12.01 6-[3-(3,3-difluoroazetidin-1-yl)propyl]-4-methylpyridin-2-amine
OpenEye OEToolkits 2.0.7 6-[3-[3,3-bis(fluoranyl)azetidin-1-yl]propyl]-4-methyl-pyridin-2-amine

Formula

C12 H17 F2 N3

Formal charge

0

Molecular weight

241.28 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 Cc1cc(nc(N)c1)CCCN1CC(F)(F)C1
SMILES CACTVS 3.385 Cc1cc(N)nc(CCCN2CC(F)(F)C2)c1
SMILES OpenEye OEToolkits 2.0.7 Cc1cc(nc(c1)N)CCCN2CC(C2)(F)F
Canonical SMILES CACTVS 3.385 Cc1cc(N)nc(CCCN2CC(F)(F)C2)c1
Canonical SMILES OpenEye OEToolkits 2.0.7 Cc1cc(nc(c1)N)CCCN2CC(C2)(F)F

IUPAC InChI

InChI=1S/C12H17F2N3/c1-9-5-10(16-11(15)6-9)3-2-4-17-7-12(13,14)8-17/h5-6H,2-4,7-8H2,1H3,(H2,15,16)

IUPAC InChI key

VXUPTLRCBSMECG-UHFFFAOYSA-N
K8F

wwPDB Information

Atom count

34 (17 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2022-02-03

Last modified at

2022-07-08

Status

Released

Obsoleted

Not Assigned



K8F : Atoms of Molecule

Total Number of Atoms: 34
Record Atom Name Symbol PDB Name Stereochemistry Is Aromatic Is Leaving Atom Charge X-Coordinate Y-Coordinate Z-Coordinate
1 C02 C C1 N Y N 0 3.529 -1.426 0.079
2 C03 C C2 N Y N 0 4.611 -0.641 -0.306
3 C04 C C3 N Y N 0 4.477 0.736 -0.306
4 C05 C C4 N Y N 0 3.262 1.284 0.081
5 C06 C C5 N Y N 0 2.23 0.445 0.452
6 C07 C C6 N N N 0 5.626 1.621 -0.716
7 C08 C C7 N N N 0 0.908 1.034 0.873
8 C09 C C8 N N N 0 -0.212 0.435 0.019
9 C10 C C9 N N N 0 -1.554 1.033 0.446
10 C12 C C10 N N N 0 -3.903 1.18 -0.159
11 C13 C C11 N N N 0 -4.568 -0.209 -0.145
12 C14 C C12 N N N 0 -3.187 -0.757 0.259
13 F15 F F1 N N N 0 -5.546 -0.356 0.844
14 F16 F F2 N N N 0 -4.997 -0.639 -1.405
15 N01 N N1 N Y N 0 2.385 -0.865 0.442
16 N02 N N2 N N N 0 3.647 -2.811 0.078
17 N11 N N3 N N N 0 -2.629 0.459 -0.374
18 H1 H H1 N N N 0 5.543 -1.101 -0.601
19 H2 H H2 N N N 0 3.125 2.355 0.093
20 H3 H H3 N N N 0 5.578 1.803 -1.79
21 H4 H H4 N N N 0 5.561 2.57 -0.184
22 H5 H H5 N N N 0 6.568 1.13 -0.472
23 H6 H H6 N N N 0 0.726 0.805 1.923
24 H7 H H7 N N N 0 0.931 2.115 0.735
25 H8 H H8 N N N 0 -0.03 0.664 -1.031
26 H9 H H9 N N N 0 -0.236 -0.646 0.156
27 H10 H H10 N N N 0 -1.736 0.804 1.496
28 H11 H H11 N N N 0 -1.531 2.114 0.309
29 H12 H H12 N N N 0 -4.203 1.802 -1.001
30 H13 H H13 N N N 0 -3.958 1.702 0.797
31 H14 H H14 N N N 0 -3.031 -0.802 1.337
32 H15 H H15 N N N 0 -2.916 -1.682 -0.249
33 H16 H H16 N N N 0 2.894 -3.362 0.342
34 H17 H H17 N N N 0 4.483 -3.226 -0.187



K8F : Chemical Bonds

Total Number of Bonds: 35
Record First Atom Second Atom First Element Second Element Bond Order Type Bond Length Bond Stereochemistry Is Aromatic
1 N02 C02 N C sing 1.39 N N
2 C03 C02 C C doub 1.39 N Y
3 C03 C04 C C sing 1.38 N Y
4 C07 C04 C C sing 1.51 N N
5 C02 N01 C N sing 1.32 N Y
6 C04 C05 C C doub 1.39 N Y
7 N01 C06 N C doub 1.32 N Y
8 C05 C06 C C sing 1.38 N Y
9 C06 C08 C C sing 1.51 N N
10 C08 C09 C C sing 1.53 N N
11 C09 C10 C C sing 1.53 N N
12 C10 N11 C N sing 1.47 N N
13 N11 C12 N C sing 1.48 N N
14 N11 C14 N C sing 1.48 N N
15 C12 C13 C C sing 1.54 N N
16 F15 C13 F C sing 1.4 N N
17 C14 C13 C C sing 1.54 N N
18 C13 F16 C F sing 1.4 N N
19 C03 H1 C H sing 1.08 N N
20 C05 H2 C H sing 1.08 N N
21 C07 H3 C H sing 1.09 N N
22 C07 H4 C H sing 1.09 N N
23 C07 H5 C H sing 1.09 N N
24 C08 H6 C H sing 1.09 N N
25 C08 H7 C H sing 1.09 N N
26 C09 H8 C H sing 1.09 N N
27 C09 H9 C H sing 1.09 N N
28 C10 H10 C H sing 1.09 N N
29 C10 H11 C H sing 1.09 N N
30 C12 H12 C H sing 1.09 N N
31 C12 H13 C H sing 1.09 N N
32 C14 H14 C H sing 1.09 N N
33 C14 H15 C H sing 1.09 N N
34 N02 H16 N H sing 0.97 N N
35 N02 H17 N H sing 0.97 N N



K8F : Used in PDB Entries

Total Number of PDB Entries: 3
Ligand Code PDB Entry ID Type Total Distinct
K8F 7ts2 Open in New Window Bound ligand 4 1
K8F 7tse Open in New Window Bound ligand 1 1
K8F 7tso Open in New Window Bound ligand 4 1