Chemical Components in the PDB

pdbe.org/chem
wwPDB
EMDataBank
spacer

C0J : Summary

Code

C0J

One-letter code

X

Molecule name

2-fluoro-6-{[2-(pyridin-2-yl)ethyl]amino}benzonitrile

Systematic names

ProgramVersionName
ACDLabs 12.01 2-fluoro-6-{[2-(pyridin-2-yl)ethyl]amino}benzonitrile
OpenEye OEToolkits 2.0.6 2-fluoranyl-6-(2-pyridin-2-ylethylamino)benzenecarbonitrile

Formula

C14 H12 F N3

Formal charge

0

Molecular weight

241.264 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 c2(C#N)c(NCCc1ccccn1)cccc2F
SMILES CACTVS 3.385 Fc1cccc(NCCc2ccccn2)c1C#N
SMILES OpenEye OEToolkits 2.0.6 c1ccnc(c1)CCNc2cccc(c2C#N)F
Canonical SMILES CACTVS 3.385 Fc1cccc(NCCc2ccccn2)c1C#N
Canonical SMILES OpenEye OEToolkits 2.0.6 c1ccnc(c1)CCNc2cccc(c2C#N)F

IUPAC InChI

InChI=1S/C14H12FN3/c15-13-5-3-6-14(12(13)10-16)18-9-7-11-4-1-2-8-17-11/h1-6,8,18H,7,9H2

IUPAC InChI key

YVRWCTBZWMJROU-UHFFFAOYSA-N
C0J

wwPDB Information

Atom count

30 (18 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2017-09-06

Last modified at

2018-09-07

Status

Released

Obsoleted

Not Assigned



C0J : Atoms of Molecule

Total Number of Atoms: 30
Record Atom Name Symbol PDB Name Stereochemistry Is Aromatic Is Leaving Atom Charge X-Coordinate Y-Coordinate Z-Coordinate
1 C12 C C1 N Y N 0 -2.892 -0.358 -0.022
2 C13 C C2 N N N 0 -3.045 -1.774 -0.173
3 C11 C C3 N Y N 0 4.795 1.053 -0.897
4 C10 C C4 N Y N 0 5.757 0.655 0.011
5 C9 C C5 N Y N 0 5.458 -0.353 0.914
6 C8 C C6 N Y N 0 4.197 -0.927 0.868
7 C7 C C7 N Y N 0 3.286 -0.477 -0.068
8 C4 C C8 N Y N 0 -1.61 0.213 0.032
9 C5 C C9 N N N 0 0.854 0.005 -0.003
10 C6 C C10 N N N 0 1.912 -1.094 -0.127
11 C3 C C11 N Y N 0 -1.474 1.586 0.179
12 C2 C C12 N Y N 0 -2.596 2.388 0.271
13 C1 C C13 N Y N 0 -3.862 1.831 0.219
14 N2 N N1 N N N 0 -3.166 -2.897 -0.292
15 C C C14 N Y N 0 -4.019 0.467 0.067
16 F F F1 N N N 0 -5.257 -0.071 0.016
17 N N N2 N N N 0 -0.481 -0.594 -0.06
18 N1 N N3 N Y N 0 3.603 0.488 -0.908
19 H11 H H1 N N N 0 5.019 1.839 -1.604
20 H10 H H2 N N N 0 6.73 1.125 0.018
21 H9 H H3 N N N 0 6.191 -0.685 1.635
22 H8 H H4 N N N 0 3.93 -1.716 1.556
23 H5 H H5 N N N 0 0.979 0.525 0.946
24 H4 H H6 N N N 0 0.97 0.714 -0.823
25 H6 H H7 N N N 0 1.787 -1.614 -1.076
26 H7 H H8 N N N 0 1.797 -1.803 0.693
27 H2 H H9 N N N 0 -0.491 2.03 0.221
28 H1 H H10 N N N 0 -2.484 3.455 0.39
29 H H H11 N N N 0 -4.732 2.467 0.292
30 H3 H H12 N N N 0 -0.578 -1.554 -0.162



C0J : Chemical Bonds

Total Number of Bonds: 31
Record First Atom Second Atom First Element Second Element Bond Order Type Bond Length Bond Stereochemistry Is Aromatic
1 C2 C1 C C doub 1.38 N Y
2 C2 C3 C C sing 1.38 N Y
3 C1 C C C sing 1.38 N Y
4 C3 C4 C C doub 1.39 N Y
5 C F C F sing 1.35 N N
6 C C12 C C doub 1.4 N Y
7 C4 C12 C C sing 1.4 N Y
8 C4 N C N sing 1.39 N N
9 C12 C13 C C sing 1.43 N N
10 N C5 N C sing 1.46 N N
11 C5 C6 C C sing 1.53 N N
12 C13 N2 C N trip 1.14 N N
13 N1 C11 N C doub 1.32 N Y
14 N1 C7 N C sing 1.32 N Y
15 C6 C7 C C sing 1.51 N N
16 C11 C10 C C sing 1.38 N Y
17 C7 C8 C C doub 1.38 N Y
18 C10 C9 C C doub 1.39 N Y
19 C8 C9 C C sing 1.39 N Y
20 C11 H11 C H sing 1.08 N N
21 C10 H10 C H sing 1.08 N N
22 C9 H9 C H sing 1.08 N N
23 C8 H8 C H sing 1.08 N N
24 C5 H5 C H sing 1.09 N N
25 C5 H4 C H sing 1.09 N N
26 C6 H6 C H sing 1.09 N N
27 C6 H7 C H sing 1.09 N N
28 C3 H2 C H sing 1.08 N N
29 C2 H1 C H sing 1.08 N N
30 C1 H C H sing 1.08 N N
31 N H3 N H sing 0.97 N N



C0J : Used in PDB Entries

Total Number of PDB Entries: 1
Ligand Code PDB Entry ID Type Total Distinct
C0J 6awe Open in New Window Bound ligand 1 1