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SD5 : Summary
Code ![](/pdbe/static/images/help.png)
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SD5
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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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5-[2,6-di(morpholin-4-yl)pyrimidin-4-yl]-4-(trifluoromethyl)pyridin-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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C18 H21 F3 N6 O2
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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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410.394 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 |
FC(F)(F)c1cc(ncc1c3nc(nc(N2CCOCC2)c3)N4CCOCC4)N |
SMILES
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CACTVS |
3.370 |
Nc1cc(c(cn1)c2cc(nc(n2)N3CCOCC3)N4CCOCC4)C(F)(F)F |
SMILES
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OpenEye OEToolkits |
1.7.2 |
c1c(c(cnc1N)c2cc(nc(n2)N3CCOCC3)N4CCOCC4)C(F)(F)F |
Canonical SMILES
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CACTVS |
3.370 |
Nc1cc(c(cn1)c2cc(nc(n2)N3CCOCC3)N4CCOCC4)C(F)(F)F |
Canonical SMILES
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OpenEye OEToolkits |
1.7.2 |
c1c(c(cnc1N)c2cc(nc(n2)N3CCOCC3)N4CCOCC4)C(F)(F)F |
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IUPAC InChI ![](/pdbe/static/images/help.png) | InChI=1S/C18H21F3N6O2/c19-18(20,21)13-9-15(22)23-11-12(13)14-10-16(26-1-5-28-6-2-26)25-17(24-14)27-3-7-29-8-4-27/h9-11H,1-8H2,(H2,22,23) |
IUPAC InChI key ![](/pdbe/static/images/help.png) | CWHUFRVAEUJCEF-UHFFFAOYSA-N |
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wwPDB Information |
Atom count ![](/pdbe/static/images/help.png)
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50 (29 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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2011-06-14
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Last modified at ![](/pdbe/static/images/help.png)
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2011-12-30
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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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SD5 : 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 |
N01 |
N |
N01 |
N |
N |
N |
0 |
5.259 |
3.563 |
0.257 |
2 |
C02 |
C |
C02 |
N |
Y |
N |
0 |
4.065 |
2.865 |
0.15 |
3 |
C03 |
C |
C03 |
N |
Y |
N |
0 |
4.084 |
1.473 |
0.107 |
4 |
C04 |
C |
C04 |
N |
Y |
N |
0 |
2.892 |
0.785 |
0.001 |
5 |
C05 |
C |
C05 |
N |
Y |
N |
0 |
1.702 |
1.521 |
-0.06 |
6 |
C06 |
C |
C06 |
N |
Y |
N |
0 |
1.763 |
2.911 |
-0.011 |
7 |
N07 |
N |
N07 |
N |
Y |
N |
0 |
2.921 |
3.531 |
0.096 |
8 |
C08 |
C |
C08 |
N |
Y |
N |
0 |
0.396 |
0.829 |
-0.175 |
9 |
C09 |
C |
C09 |
N |
Y |
N |
0 |
-0.787 |
1.561 |
-0.241 |
10 |
C10 |
C |
C10 |
N |
Y |
N |
0 |
-1.991 |
0.866 |
-0.349 |
11 |
N11 |
N |
N11 |
N |
Y |
N |
0 |
-1.969 |
-0.463 |
-0.384 |
12 |
C12 |
C |
C12 |
N |
Y |
N |
0 |
-0.825 |
-1.127 |
-0.319 |
13 |
N13 |
N |
N13 |
N |
Y |
N |
0 |
0.338 |
-0.502 |
-0.221 |
14 |
N14 |
N |
N14 |
N |
N |
N |
0 |
-0.845 |
-2.51 |
-0.359 |
15 |
C15 |
C |
C15 |
N |
N |
N |
0 |
-1.694 |
-3.056 |
0.71 |
16 |
C16 |
C |
C16 |
N |
N |
N |
0 |
-1.736 |
-4.582 |
0.593 |
17 |
O17 |
O |
O17 |
N |
N |
N |
0 |
-0.402 |
-5.095 |
0.646 |
18 |
C18 |
C |
C18 |
N |
N |
N |
0 |
0.452 |
-4.585 |
-0.382 |
19 |
C19 |
C |
C19 |
N |
N |
N |
0 |
0.516 |
-3.06 |
-0.274 |
20 |
N20 |
N |
N20 |
N |
N |
N |
0 |
-3.194 |
1.551 |
-0.417 |
21 |
C21 |
C |
C21 |
N |
N |
N |
0 |
-4.325 |
0.619 |
-0.527 |
22 |
C22 |
C |
C22 |
N |
N |
N |
0 |
-5.625 |
1.417 |
-0.66 |
23 |
O23 |
O |
O23 |
N |
N |
N |
0 |
-5.755 |
2.297 |
0.459 |
24 |
C24 |
C |
C24 |
N |
N |
N |
0 |
-4.67 |
3.219 |
0.596 |
25 |
C25 |
C |
C25 |
N |
N |
N |
0 |
-3.361 |
2.44 |
0.742 |
26 |
C26 |
C |
C26 |
N |
N |
N |
0 |
2.872 |
-0.721 |
-0.049 |
27 |
F27 |
F |
F27 |
N |
N |
N |
0 |
2.288 |
-1.14 |
-1.249 |
28 |
F28 |
F |
F28 |
N |
N |
N |
0 |
4.181 |
-1.208 |
0.028 |
29 |
F29 |
F |
F29 |
N |
N |
N |
0 |
2.127 |
-1.213 |
1.029 |
30 |
HN01 |
H |
HN01 |
N |
N |
N |
0 |
5.253 |
4.533 |
0.291 |
31 |
HN0A |
H |
HN0A |
N |
N |
N |
0 |
6.1 |
3.082 |
0.301 |
32 |
H03 |
H |
H03 |
N |
N |
N |
0 |
5.021 |
0.938 |
0.156 |
33 |
H06 |
H |
H06 |
N |
N |
N |
0 |
0.851 |
3.488 |
-0.058 |
34 |
H09 |
H |
H09 |
N |
N |
N |
0 |
-0.773 |
2.64 |
-0.209 |
35 |
H15 |
H |
H15 |
N |
N |
N |
0 |
-1.283 |
-2.776 |
1.68 |
36 |
H15A |
H |
H15A |
N |
N |
N |
0 |
-2.703 |
-2.655 |
0.613 |
37 |
H16 |
H |
H16 |
N |
N |
N |
0 |
-2.318 |
-4.994 |
1.417 |
38 |
H16A |
H |
H16A |
N |
N |
N |
0 |
-2.196 |
-4.861 |
-0.355 |
39 |
H18 |
H |
H18 |
N |
N |
N |
0 |
1.453 |
-5.001 |
-0.262 |
40 |
H18A |
H |
H18A |
N |
N |
N |
0 |
0.056 |
-4.866 |
-1.358 |
41 |
H19 |
H |
H19 |
N |
N |
N |
0 |
1.12 |
-2.662 |
-1.09 |
42 |
H19A |
H |
H19A |
N |
N |
N |
0 |
0.963 |
-2.78 |
0.68 |
43 |
H21 |
H |
H21 |
N |
N |
N |
0 |
-4.194 |
-0.012 |
-1.406 |
44 |
H21A |
H |
H21A |
N |
N |
N |
0 |
-4.371 |
-0.005 |
0.366 |
45 |
H22 |
H |
H22 |
N |
N |
N |
0 |
-5.602 |
2.0 |
-1.581 |
46 |
H22A |
H |
H22A |
N |
N |
N |
0 |
-6.472 |
0.731 |
-0.685 |
47 |
H24 |
H |
H24 |
N |
N |
N |
0 |
-4.619 |
3.854 |
-0.288 |
48 |
H24A |
H |
H24A |
N |
N |
N |
0 |
-4.827 |
3.837 |
1.48 |
49 |
H25 |
H |
H25 |
N |
N |
N |
0 |
-3.391 |
1.845 |
1.655 |
50 |
H25A |
H |
H25A |
N |
N |
N |
0 |
-2.525 |
3.138 |
0.789 |
SD5 : Chemical Bonds
Total Number of Bonds: 53
SD5 : Used in PDB Entries
Total Number of PDB Entries: 3
Ligand Code |
PDB Entry ID |
Type |
Total |
Distinct |
SD5 |
3sd5 ![Open in New Window](/pdbe-srv/pdbechem/images/newwin.png?_debugResources=y&n=1724009377233) |
Bound ligand
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1 |
1 |
SD5 |
5m7e ![Open in New Window](/pdbe-srv/pdbechem/images/newwin.png?_debugResources=y&n=1724009377233) |
Bound ligand
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1 |
1 |
SD5 |
7r26 ![Open in New Window](/pdbe-srv/pdbechem/images/newwin.png?_debugResources=y&n=1724009377233) |
Bound ligand
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1 |
1 |
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