![spacer](http://www.ebi.ac.uk/inc/images/spacer.gif) |
QJ7 : Summary
Code ![](/pdbe/static/images/help.png)
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QJ7
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One-letter code ![](/pdbe/static/images/help.png)
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X
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Molecule name ![](/pdbe/static/images/help.png)
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6-({[5-({[2-(3-fluorophenyl)ethyl]amino}methyl)pyridin-3-yl]oxy}methyl)-4-methylpyridin-2-amine
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Systematic names ![](/pdbe/static/images/help.png)
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Formula ![](/pdbe/static/images/help.png)
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C21 H23 F N4 O
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Formal charge ![](/pdbe/static/images/help.png)
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0
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Molecular weight ![](/pdbe/static/images/help.png)
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366.432 Da
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SMILES ![](/pdbe/static/images/help.png)
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Type | Program | Version | Descriptor |
SMILES
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ACDLabs |
12.01 |
Fc1cccc(c1)CCNCc3cc(OCc2nc(N)cc(c2)C)cnc3 |
SMILES
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CACTVS |
3.370 |
Cc1cc(N)nc(COc2cncc(CNCCc3cccc(F)c3)c2)c1 |
SMILES
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OpenEye OEToolkits |
1.7.6 |
Cc1cc(nc(c1)N)COc2cc(cnc2)CNCCc3cccc(c3)F |
Canonical SMILES
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CACTVS |
3.370 |
Cc1cc(N)nc(COc2cncc(CNCCc3cccc(F)c3)c2)c1 |
Canonical SMILES
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OpenEye OEToolkits |
1.7.6 |
Cc1cc(nc(c1)N)COc2cc(cnc2)CNCCc3cccc(c3)F |
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IUPAC InChI ![](/pdbe/static/images/help.png) | 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 ![](/pdbe/static/images/help.png) | IGLNPZZNPBQOMM-UHFFFAOYSA-N |
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wwPDB Information |
Atom count ![](/pdbe/static/images/help.png)
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50 (27 without Hydrogen)
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Polymer type ![](/pdbe/static/images/help.png)
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Bound ligand
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Type description ![](/pdbe/static/images/help.png)
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NON-POLYMER
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Type code ![](/pdbe/static/images/help.png)
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HETAIN
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Is modified ![](/pdbe/static/images/help.png)
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No
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Standard parent ![](/pdbe/static/images/help.png)
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Not Assigned
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Defined at ![](/pdbe/static/images/help.png)
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2013-03-28
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Last modified at ![](/pdbe/static/images/help.png)
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2013-08-02
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Status ![](/pdbe/static/images/help.png)
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Released
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Obsoleted ![](/pdbe/static/images/help.png)
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Not Assigned
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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
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](/pdbe-srv/pdbechem/images/newwin.png?_debugResources=y&n=1725558636322) |
Bound ligand
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2 |
1 |
QJ7 |
4jsm ![Open in New Window](/pdbe-srv/pdbechem/images/newwin.png?_debugResources=y&n=1725558636322) |
Bound ligand
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2 |
1 |
QJ7 |
4ugb ![Open in New Window](/pdbe-srv/pdbechem/images/newwin.png?_debugResources=y&n=1725558636322) |
Bound ligand
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1 |
1 |
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