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9ZF : Summary
Code ![](/pdbe/static/images/help.png)
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9ZF
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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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1-(2-adamantyl)-3-[2,3,4-tris(fluoranyl)phenyl]urea
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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 H19 F3 N2 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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324.341 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 |
C3(NC(Nc1c(F)c(c(F)cc1)F)=O)C2CC4CC(C2)CC3C4 |
SMILES
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CACTVS |
3.385 |
Fc1ccc(NC(=O)NC2C3CC4CC(C3)CC2C4)c(F)c1F |
SMILES
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OpenEye OEToolkits |
2.0.6 |
c1cc(c(c(c1NC(=O)NC2C3CC4CC(C3)CC2C4)F)F)F |
Canonical SMILES
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CACTVS |
3.385 |
Fc1ccc(NC(=O)NC2C3CC4CC(C3)CC2C4)c(F)c1F |
Canonical SMILES
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OpenEye OEToolkits |
2.0.6 |
c1cc(c(c(c1NC(=O)NC2C3CC4CC(C3)CC2C4)F)F)F |
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IUPAC InChI ![](/pdbe/static/images/help.png) | InChI=1S/C17H19F3N2O/c18-12-1-2-13(15(20)14(12)19)21-17(23)22-16-10-4-8-3-9(6-10)7-11(16)5-8/h1-2,8-11,16H,3-7H2,(H2,21,22,23)/t8-,9+,10-,11+,16- |
IUPAC InChI key ![](/pdbe/static/images/help.png) | FRRHMLGKNPFRKT-QBQNSPBZSA-N |
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wwPDB Information |
Atom count ![](/pdbe/static/images/help.png)
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42 (23 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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2018-09-07
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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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9ZF : Atoms of Molecule
Total Number of Atoms: 42
Record |
Atom Name |
Symbol |
PDB Name |
Stereochemistry |
Is Aromatic |
Is Leaving Atom |
Charge |
X-Coordinate |
Y-Coordinate |
Z-Coordinate |
1 |
C10 |
C |
C1 |
N |
N |
N |
0 |
2.437 |
0.583 |
-0.384 |
2 |
C16 |
C |
C2 |
N |
Y |
N |
0 |
-3.381 |
-0.966 |
-0.067 |
3 |
C17 |
C |
C3 |
N |
Y |
N |
0 |
-4.653 |
-0.465 |
0.15 |
4 |
C15 |
C |
C4 |
N |
Y |
N |
0 |
-2.33 |
-0.097 |
-0.339 |
5 |
C12 |
C |
C5 |
N |
N |
N |
0 |
0.035 |
0.179 |
-0.322 |
6 |
C18 |
C |
C6 |
N |
Y |
N |
0 |
-4.878 |
0.902 |
0.091 |
7 |
C20 |
C |
C7 |
N |
Y |
N |
0 |
-2.561 |
1.27 |
-0.396 |
8 |
C19 |
C |
C8 |
N |
Y |
N |
0 |
-3.833 |
1.767 |
-0.184 |
9 |
C01 |
C |
C9 |
N |
N |
N |
0 |
5.623 |
-0.578 |
0.611 |
10 |
C02 |
C |
C10 |
N |
N |
N |
0 |
4.403 |
-1.463 |
0.349 |
11 |
C03 |
C |
C11 |
N |
N |
N |
0 |
3.941 |
-1.28 |
-1.099 |
12 |
C04 |
C |
C12 |
N |
N |
N |
0 |
3.569 |
0.186 |
-1.334 |
13 |
C05 |
C |
C13 |
N |
N |
N |
0 |
4.789 |
1.071 |
-1.072 |
14 |
C06 |
C |
C14 |
N |
N |
N |
0 |
5.25 |
0.887 |
0.376 |
15 |
C07 |
C |
C15 |
N |
N |
N |
0 |
4.119 |
1.285 |
1.326 |
16 |
C08 |
C |
C16 |
N |
N |
N |
0 |
2.898 |
0.4 |
1.063 |
17 |
C09 |
C |
C17 |
N |
N |
N |
0 |
3.271 |
-1.065 |
1.298 |
18 |
N11 |
N |
N1 |
N |
N |
N |
0 |
1.269 |
-0.264 |
-0.635 |
19 |
O13 |
O |
O1 |
N |
N |
N |
0 |
-0.108 |
1.282 |
0.169 |
20 |
N14 |
N |
N2 |
N |
N |
N |
0 |
-1.04 |
-0.601 |
-0.553 |
21 |
F21 |
F |
F1 |
N |
N |
N |
0 |
-6.12 |
1.391 |
0.303 |
22 |
F22 |
F |
F2 |
N |
N |
N |
0 |
-5.674 |
-1.307 |
0.418 |
23 |
F23 |
F |
F3 |
N |
N |
N |
0 |
-3.159 |
-2.297 |
-0.01 |
24 |
H1 |
H |
H1 |
N |
N |
N |
0 |
2.172 |
1.627 |
-0.551 |
25 |
H2 |
H |
H2 |
N |
N |
N |
0 |
-1.745 |
1.947 |
-0.607 |
26 |
H3 |
H |
H3 |
N |
N |
N |
0 |
-4.011 |
2.831 |
-0.229 |
27 |
H4 |
H |
H4 |
N |
N |
N |
0 |
5.951 |
-0.708 |
1.642 |
28 |
H5 |
H |
H5 |
N |
N |
N |
0 |
6.429 |
-0.861 |
-0.066 |
29 |
H6 |
H |
H6 |
N |
N |
N |
0 |
4.668 |
-2.507 |
0.516 |
30 |
H7 |
H |
H7 |
N |
N |
N |
0 |
4.748 |
-1.562 |
-1.776 |
31 |
H8 |
H |
H8 |
N |
N |
N |
0 |
3.072 |
-1.91 |
-1.286 |
32 |
H9 |
H |
H9 |
N |
N |
N |
0 |
3.24 |
0.316 |
-2.365 |
33 |
H10 |
H |
H10 |
N |
N |
N |
0 |
5.595 |
0.788 |
-1.748 |
34 |
H11 |
H |
H11 |
N |
N |
N |
0 |
4.524 |
2.114 |
-1.239 |
35 |
H12 |
H |
H12 |
N |
N |
N |
0 |
6.12 |
1.518 |
0.562 |
36 |
H13 |
H |
H13 |
N |
N |
N |
0 |
4.447 |
1.154 |
2.357 |
37 |
H14 |
H |
H14 |
N |
N |
N |
0 |
3.853 |
2.329 |
1.158 |
38 |
H15 |
H |
H15 |
N |
N |
N |
0 |
2.092 |
0.683 |
1.74 |
39 |
H16 |
H |
H16 |
N |
N |
N |
0 |
2.401 |
-1.696 |
1.112 |
40 |
H17 |
H |
H17 |
N |
N |
N |
0 |
3.599 |
-1.196 |
2.329 |
41 |
H18 |
H |
H18 |
N |
N |
N |
0 |
1.383 |
-1.145 |
-1.027 |
42 |
H19 |
H |
H19 |
N |
N |
N |
0 |
-0.921 |
-1.51 |
-0.868 |
9ZF : Chemical Bonds
Total Number of Bonds: 45
9ZF : Used in PDB Entries
Total Number of PDB Entries: 1
Ligand Code |
PDB Entry ID |
Type |
Total |
Distinct |
9ZF |
6ajh ![Open in New Window](/pdbe-srv/pdbechem/images/newwin.png?_debugResources=y&n=1724401916512) |
Bound ligand
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1 |
1 |
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