Chemical Components in the PDB

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QJ7 : Summary

Code

QJ7

One-letter code

X

Molecule name

6-({[5-({[2-(3-fluorophenyl)ethyl]amino}methyl)pyridin-3-yl]oxy}methyl)-4-methylpyridin-2-amine

Systematic names

ProgramVersionName
ACDLabs 12.01 6-({[5-({[2-(3-fluorophenyl)ethyl]amino}methyl)pyridin-3-yl]oxy}methyl)-4-methylpyridin-2-amine
OpenEye OEToolkits 1.7.6 6-[[5-[[2-(3-fluorophenyl)ethylamino]methyl]pyridin-3-yl]oxymethyl]-4-methyl-pyridin-2-amine

Formula

C21 H23 F N4 O

Formal charge

0

Molecular weight

366.432 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 Fc1cccc(c1)CCNCc3cc(OCc2nc(N)cc(c2)C)cnc3
SMILES CACTVS 3.370 Cc1cc(N)nc(COc2cncc(CNCCc3cccc(F)c3)c2)c1
SMILES OpenEye OEToolkits 1.7.6 Cc1cc(nc(c1)N)COc2cc(cnc2)CNCCc3cccc(c3)F
Canonical SMILES CACTVS 3.370 Cc1cc(N)nc(COc2cncc(CNCCc3cccc(F)c3)c2)c1
Canonical SMILES OpenEye OEToolkits 1.7.6 Cc1cc(nc(c1)N)COc2cc(cnc2)CNCCc3cccc(c3)F

IUPAC InChI

InChI=1S/C21H23FN4O/c1-15-7-19(26-21(23)8-15)14-27-20-10-17(12-25-13-20)11-24-6-5-16-3-2-4-18(22)9-16/h2-4,7-10,12-13,24H,5-6,11,14H2,1H3,(H2,23,26)

IUPAC InChI key

IGLNPZZNPBQOMM-UHFFFAOYSA-N
QJ7

wwPDB Information

Atom count

50 (27 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2013-03-28

Last modified at

2013-08-02

Status

Released

Obsoleted

Not Assigned



QJ7 : Atoms of Molecule

Total Number of Atoms: 50
Record Atom Name Symbol PDB Name Stereochemistry Is Aromatic Is Leaving Atom Charge X-Coordinate Y-Coordinate Z-Coordinate
1 F23 F F23 N N N 0 -7.78 3.181 -0.35
2 C23 C C23 N Y N 0 -7.518 1.896 -0.025
3 C24 C C24 N Y N 0 -8.539 0.96 -0.026
4 C21 C C21 N Y N 0 -5.964 0.199 0.64
5 C25 C C25 N Y N 0 -8.27 -0.354 0.306
6 C26 C C26 N Y N 0 -6.983 -0.735 0.639
7 C22 C C22 N Y N 0 -6.229 1.513 0.303
8 C20 C C20 N N N 0 -4.562 -0.217 1.003
9 C19 C C19 N N N 0 -3.815 -0.653 -0.259
10 N18 N N18 N N N 0 -2.449 -1.058 0.095
11 C17 C C17 N N N 0 -1.701 -1.484 -1.095
12 C15 C C15 N Y N 0 -0.307 -1.892 -0.693
13 C14 C C14 N Y N 0 0.716 -0.957 -0.666
14 C16 C C16 N Y N 0 -0.035 -3.201 -0.342
15 N11 N N11 N Y N 0 1.181 -3.568 0.012
16 C12 C C12 N Y N 0 2.183 -2.711 0.046
17 C13 C C13 N Y N 0 1.987 -1.379 -0.289
18 O09 O O09 N N N 0 3.022 -0.499 -0.248
19 C08 C C08 N N N 0 4.295 -1.012 0.15
20 C06 C C06 N Y N 0 5.311 0.1 0.136
21 N01 N N01 N Y N 0 6.562 -0.156 0.473
22 C02 C C02 N Y N 0 7.488 0.79 0.474
23 N02 N N02 N N N 0 8.793 0.477 0.835
24 C03 C C03 N Y N 0 7.167 2.096 0.116
25 C04 C C04 N Y N 0 5.864 2.395 -0.242
26 C05 C C05 N Y N 0 4.924 1.372 -0.235
27 C07 C C07 N N N 0 5.476 3.796 -0.636
28 H1 H H1 N N N 0 -9.544 1.256 -0.285
29 H2 H H2 N N N 0 -9.066 -1.085 0.307
30 H3 H H3 N N N 0 -6.774 -1.762 0.899
31 H4 H H4 N N N 0 -5.432 2.242 0.303
32 H5 H H5 N N N 0 -4.04 0.624 1.461
33 H6 H H6 N N N 0 -4.6 -1.048 1.708
34 H7 H H7 N N N 0 -4.337 -1.494 -0.717
35 H8 H H8 N N N 0 -3.777 0.178 -0.964
36 H9 H H9 N N N 0 -2.457 -1.784 0.796
37 H11 H H11 N N N 0 -2.207 -2.331 -1.559
38 H12 H H12 N N N 0 -1.648 -0.659 -1.806
39 H13 H H13 N N N 0 0.532 0.073 -0.933
40 H14 H H14 N N N 0 -0.829 -3.932 -0.356
41 H15 H H15 N N N 0 3.165 -3.049 0.341
42 H16 H H16 N N N 0 4.222 -1.424 1.156
43 H17 H H17 N N N 0 4.603 -1.795 -0.542
44 H18 H H18 N N N 0 9.021 -0.432 1.085
45 H22 H H22 N N N 0 5.602 3.92 -1.712
46 H19 H H19 N N N 0 9.475 1.166 0.838
47 H20 H H20 N N N 0 7.924 2.866 0.118
48 H21 H H21 N N N 0 3.899 1.572 -0.51
49 H23 H H23 N N N 0 4.433 3.972 -0.37
50 H24 H H24 N N N 0 6.11 4.51 -0.111



QJ7 : Chemical Bonds

Total Number of Bonds: 52
Record First Atom Second Atom First Element Second Element Bond Order Type Bond Length Bond Stereochemistry Is Aromatic
1 C07 C04 C C sing 1.51 N N
2 C04 C03 C C doub 1.38 N Y
3 C04 C05 C C sing 1.39 N Y
4 C03 C02 C C sing 1.39 N Y
5 C05 C06 C C doub 1.38 N Y
6 C02 N02 C N sing 1.39 N N
7 C02 N01 C N doub 1.32 N Y
8 C06 N01 C N sing 1.32 N Y
9 C06 C08 C C sing 1.51 N N
10 O09 C13 O C sing 1.36 N N
11 O09 C08 O C sing 1.43 N N
12 C13 C14 C C doub 1.39 N Y
13 C13 C12 C C sing 1.39 N Y
14 C14 C15 C C sing 1.39 N Y
15 C12 N11 C N doub 1.32 N Y
16 C15 C17 C C sing 1.51 N N
17 C15 C16 C C doub 1.38 N Y
18 C17 N18 C N sing 1.47 N N
19 N11 C16 N C sing 1.32 N Y
20 N18 C19 N C sing 1.47 N N
21 C19 C20 C C sing 1.53 N N
22 C20 C21 C C sing 1.51 N N
23 C21 C26 C C doub 1.38 N Y
24 C21 C22 C C sing 1.38 N Y
25 C26 C25 C C sing 1.38 N Y
26 C22 C23 C C doub 1.38 N Y
27 C25 C24 C C doub 1.38 N Y
28 C23 C24 C C sing 1.39 N Y
29 C23 F23 C F sing 1.35 N N
30 C24 H1 C H sing 1.08 N N
31 C25 H2 C H sing 1.08 N N
32 C26 H3 C H sing 1.08 N N
33 C22 H4 C H sing 1.08 N N
34 C20 H5 C H sing 1.09 N N
35 C20 H6 C H sing 1.09 N N
36 C19 H7 C H sing 1.09 N N
37 C19 H8 C H sing 1.09 N N
38 N18 H9 N H sing 1.01 N N
39 C17 H11 C H sing 1.09 N N
40 C17 H12 C H sing 1.09 N N
41 C14 H13 C H sing 1.08 N N
42 C16 H14 C H sing 1.08 N N
43 C12 H15 C H sing 1.08 N N
44 C08 H16 C H sing 1.09 N N
45 C08 H17 C H sing 1.09 N N
46 N02 H18 N H sing 0.97 N N
47 N02 H19 N H sing 0.97 N N
48 C03 H20 C H sing 1.08 N N
49 C05 H21 C H sing 1.08 N N
50 C07 H22 C H sing 1.09 N N
51 C07 H23 C H sing 1.09 N N
52 C07 H24 C H sing 1.09 N N



QJ7 : Used in PDB Entries

Total Number of PDB Entries: 3
Ligand Code PDB Entry ID Type Total Distinct
QJ7 4jsj Open in New Window Bound ligand 2 1
QJ7 4jsm Open in New Window Bound ligand 2 1
QJ7 4ugb Open in New Window Bound ligand 1 1