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GH5 : Summary
Code ![](/pdbe/static/images/help.png)
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GH5
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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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4,4,4-tris(fluoranyl)-1-[4-(3-phenyl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]butan-1-one
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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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C17 H18 F3 N3 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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353.339 Da
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SMILES ![](/pdbe/static/images/help.png)
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Type | Program | Version | Descriptor |
SMILES
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CACTVS |
3.385 |
FC(F)(F)CCC(=O)N1CCC(CC1)c2onc(n2)c3ccccc3 |
SMILES
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OpenEye OEToolkits |
2.0.6 |
c1ccc(cc1)c2nc(on2)C3CCN(CC3)C(=O)CCC(F)(F)F |
Canonical SMILES
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CACTVS |
3.385 |
FC(F)(F)CCC(=O)N1CCC(CC1)c2onc(n2)c3ccccc3 |
Canonical SMILES
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OpenEye OEToolkits |
2.0.6 |
c1ccc(cc1)c2nc(on2)C3CCN(CC3)C(=O)CCC(F)(F)F |
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IUPAC InChI ![](/pdbe/static/images/help.png) | InChI=1S/C17H18F3N3O2/c18-17(19,20)9-6-14(24)23-10-7-13(8-11-23)16-21-15(22-25-16)12-4-2-1-3-5-12/h1-5,13H,6-11H2 |
IUPAC InChI key ![](/pdbe/static/images/help.png) | ROEPMLPFAFHQCH-UHFFFAOYSA-N |
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wwPDB Information |
Atom count ![](/pdbe/static/images/help.png)
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43 (25 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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2018-09-17
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Last modified at ![](/pdbe/static/images/help.png)
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2018-12-21
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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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GH5 : Atoms of Molecule
Total Number of Atoms: 43
Record |
Atom Name |
Symbol |
PDB Name |
Stereochemistry |
Is Aromatic |
Is Leaving Atom |
Charge |
X-Coordinate |
Y-Coordinate |
Z-Coordinate |
1 |
C4 |
C |
C1 |
N |
N |
N |
0 |
-3.254 |
1.157 |
-0.264 |
2 |
C14 |
C |
C2 |
N |
Y |
N |
0 |
7.743 |
-1.273 |
-0.632 |
3 |
C5 |
C |
C3 |
N |
N |
N |
0 |
-1.497 |
0.38 |
1.253 |
4 |
C6 |
C |
C4 |
N |
N |
N |
0 |
-0.181 |
-0.238 |
0.771 |
5 |
C11 |
C |
C5 |
N |
Y |
N |
0 |
4.144 |
-0.257 |
-0.237 |
6 |
C7 |
C |
C6 |
N |
N |
N |
0 |
0.792 |
0.879 |
0.389 |
7 |
C8 |
C |
C7 |
N |
N |
N |
0 |
0.199 |
1.706 |
-0.755 |
8 |
C9 |
C |
C8 |
N |
N |
N |
0 |
-1.113 |
2.345 |
-0.29 |
9 |
C10 |
C |
C9 |
N |
Y |
N |
0 |
2.1 |
0.276 |
-0.054 |
10 |
C12 |
C |
C10 |
N |
Y |
N |
0 |
5.608 |
-0.365 |
-0.015 |
11 |
C13 |
C |
C11 |
N |
Y |
N |
0 |
6.382 |
-1.176 |
-0.842 |
12 |
N1 |
N |
N1 |
N |
N |
N |
0 |
-2.001 |
1.289 |
0.215 |
13 |
N2 |
N |
N2 |
N |
Y |
N |
0 |
3.453 |
-0.864 |
-1.166 |
14 |
C3 |
C |
C12 |
N |
N |
N |
0 |
-4.152 |
0.069 |
0.264 |
15 |
N3 |
N |
N3 |
N |
Y |
N |
0 |
3.275 |
0.483 |
0.488 |
16 |
F1 |
F |
F1 |
N |
N |
N |
0 |
-5.833 |
-2.213 |
-0.145 |
17 |
C1 |
C |
C13 |
N |
N |
N |
0 |
-6.42 |
-0.965 |
0.094 |
18 |
F2 |
F |
F2 |
N |
N |
N |
0 |
-7.66 |
-0.901 |
-0.551 |
19 |
F3 |
F |
F3 |
N |
N |
N |
0 |
-6.602 |
-0.793 |
1.471 |
20 |
C2 |
C |
C14 |
N |
N |
N |
0 |
-5.508 |
0.139 |
-0.442 |
21 |
O1 |
O |
O1 |
N |
N |
N |
0 |
-3.659 |
1.918 |
-1.118 |
22 |
O2 |
O |
O2 |
N |
Y |
N |
0 |
2.281 |
-0.564 |
-1.077 |
23 |
C15 |
C |
C15 |
N |
Y |
N |
0 |
8.337 |
-0.571 |
0.402 |
24 |
C16 |
C |
C16 |
N |
Y |
N |
0 |
7.572 |
0.231 |
1.229 |
25 |
C17 |
C |
C17 |
N |
Y |
N |
0 |
6.21 |
0.335 |
1.028 |
26 |
H1 |
H |
H1 |
N |
N |
N |
0 |
8.344 |
-1.901 |
-1.272 |
27 |
H2 |
H |
H2 |
N |
N |
N |
0 |
-2.227 |
-0.41 |
1.433 |
28 |
H3 |
H |
H3 |
N |
N |
N |
0 |
-1.325 |
0.934 |
2.176 |
29 |
H4 |
H |
H4 |
N |
N |
N |
0 |
0.252 |
-0.84 |
1.57 |
30 |
H5 |
H |
H5 |
N |
N |
N |
0 |
-0.371 |
-0.868 |
-0.097 |
31 |
H6 |
H |
H6 |
N |
N |
N |
0 |
0.963 |
1.523 |
1.252 |
32 |
H7 |
H |
H7 |
N |
N |
N |
0 |
0.903 |
2.487 |
-1.042 |
33 |
H8 |
H |
H8 |
N |
N |
N |
0 |
0.005 |
1.057 |
-1.609 |
34 |
H9 |
H |
H9 |
N |
N |
N |
0 |
-0.909 |
3.062 |
0.505 |
35 |
H10 |
H |
H10 |
N |
N |
N |
0 |
-1.589 |
2.853 |
-1.129 |
36 |
H11 |
H |
H11 |
N |
N |
N |
0 |
5.919 |
-1.727 |
-1.647 |
37 |
H12 |
H |
H12 |
N |
N |
N |
0 |
-3.695 |
-0.902 |
0.077 |
38 |
H13 |
H |
H13 |
N |
N |
N |
0 |
-4.294 |
0.204 |
1.337 |
39 |
H14 |
H |
H14 |
N |
N |
N |
0 |
-5.965 |
1.111 |
-0.255 |
40 |
H15 |
H |
H15 |
N |
N |
N |
0 |
-5.366 |
0.005 |
-1.515 |
41 |
H16 |
H |
H16 |
N |
N |
N |
0 |
9.402 |
-0.65 |
0.563 |
42 |
H17 |
H |
H17 |
N |
N |
N |
0 |
8.04 |
0.774 |
2.037 |
43 |
H18 |
H |
H18 |
N |
N |
N |
0 |
5.614 |
0.962 |
1.674 |
GH5 : Chemical Bonds
Total Number of Bonds: 45
GH5 : Used in PDB Entries
Total Number of PDB Entries: 1
Ligand Code |
PDB Entry ID |
Type |
Total |
Distinct |
GH5 |
6hnz ![Open in New Window](/pdbe-srv/pdbechem/images/newwin.png?_debugResources=y&n=1724402318653) |
Bound ligand
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1 |
1 |
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