![spacer](http://www.ebi.ac.uk/inc/images/spacer.gif) |
O9V : Summary
Code ![](/pdbe/static/images/help.png)
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O9V
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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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2-fluoro-3-methyl-N'-(phenylsulfonyl)-5-propoxybenzohydrazide
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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 F N2 O4 S
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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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366.407 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 |
C(=O)(c1c(c(cc(c1)OCCC)C)F)NNS(c2ccccc2)(=O)=O |
SMILES
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CACTVS |
3.385 |
CCCOc1cc(C)c(F)c(c1)C(=O)NN[S](=O)(=O)c2ccccc2 |
SMILES
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OpenEye OEToolkits |
2.0.7 |
CCCOc1cc(c(c(c1)C(=O)NNS(=O)(=O)c2ccccc2)F)C |
Canonical SMILES
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CACTVS |
3.385 |
CCCOc1cc(C)c(F)c(c1)C(=O)NN[S](=O)(=O)c2ccccc2 |
Canonical SMILES
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OpenEye OEToolkits |
2.0.7 |
CCCOc1cc(c(c(c1)C(=O)NNS(=O)(=O)c2ccccc2)F)C |
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IUPAC InChI ![](/pdbe/static/images/help.png) | InChI=1S/C17H19FN2O4S/c1-3-9-24-13-10-12(2)16(18)15(11-13)17(21)19-20-25(22,23)14-7-5-4-6-8-14/h4-8,10-11,20H,3,9H2,1-2H3,(H,19,21) |
IUPAC InChI key ![](/pdbe/static/images/help.png) | GOFZTZBCDBZRIA-UHFFFAOYSA-N |
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wwPDB Information |
Atom count ![](/pdbe/static/images/help.png)
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44 (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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2019-06-19
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Last modified at ![](/pdbe/static/images/help.png)
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2020-03-27
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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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O9V : Atoms of Molecule
Total Number of Atoms: 44
Record |
Atom Name |
Symbol |
PDB Name |
Stereochemistry |
Is Aromatic |
Is Leaving Atom |
Charge |
X-Coordinate |
Y-Coordinate |
Z-Coordinate |
1 |
C13 |
C |
C1 |
N |
N |
N |
0 |
0.816 |
-1.752 |
-0.389 |
2 |
C20 |
C |
C2 |
N |
Y |
N |
0 |
-3.37 |
-0.077 |
0.143 |
3 |
C21 |
C |
C3 |
N |
Y |
N |
0 |
-4.318 |
0.266 |
-0.803 |
4 |
C22 |
C |
C4 |
N |
Y |
N |
0 |
-4.739 |
1.578 |
-0.915 |
5 |
C24 |
C |
C5 |
N |
Y |
N |
0 |
-3.265 |
2.203 |
0.865 |
6 |
C01 |
C |
C6 |
N |
N |
N |
0 |
0.393 |
5.283 |
-0.191 |
7 |
C02 |
C |
C7 |
N |
N |
N |
0 |
1.786 |
4.674 |
-0.028 |
8 |
C03 |
C |
C8 |
N |
N |
N |
0 |
1.687 |
3.148 |
-0.097 |
9 |
C05 |
C |
C9 |
N |
Y |
N |
0 |
3.077 |
1.223 |
0.016 |
10 |
C06 |
C |
C10 |
N |
Y |
N |
0 |
4.312 |
0.604 |
0.163 |
11 |
C07 |
C |
C11 |
N |
Y |
N |
0 |
4.409 |
-0.774 |
0.13 |
12 |
C08 |
C |
C12 |
N |
N |
N |
0 |
5.753 |
-1.436 |
0.291 |
13 |
C09 |
C |
C13 |
N |
Y |
N |
0 |
3.277 |
-1.547 |
-0.048 |
14 |
C11 |
C |
C14 |
N |
Y |
N |
0 |
2.03 |
-0.932 |
-0.197 |
15 |
C12 |
C |
C15 |
N |
Y |
N |
0 |
1.936 |
0.461 |
-0.164 |
16 |
C23 |
C |
C16 |
N |
Y |
N |
0 |
-4.212 |
2.546 |
-0.081 |
17 |
C25 |
C |
C17 |
N |
Y |
N |
0 |
-2.848 |
0.891 |
0.981 |
18 |
F10 |
F |
F1 |
N |
N |
N |
0 |
3.375 |
-2.894 |
-0.08 |
19 |
N15 |
N |
N1 |
N |
N |
N |
0 |
-0.383 |
-1.156 |
-0.538 |
20 |
N16 |
N |
N2 |
N |
N |
N |
0 |
-1.533 |
-1.934 |
-0.725 |
21 |
O04 |
O |
O1 |
N |
N |
N |
0 |
2.989 |
2.579 |
0.054 |
22 |
O14 |
O |
O2 |
N |
N |
N |
0 |
0.901 |
-2.965 |
-0.418 |
23 |
O18 |
O |
O3 |
N |
N |
N |
0 |
-2.336 |
-1.9 |
1.608 |
24 |
O19 |
O |
O4 |
N |
N |
N |
0 |
-3.875 |
-2.553 |
-0.25 |
25 |
S17 |
S |
S1 |
N |
N |
N |
0 |
-2.832 |
-1.749 |
0.285 |
26 |
H1 |
H |
H1 |
N |
N |
N |
0 |
-4.729 |
-0.491 |
-1.455 |
27 |
H2 |
H |
H2 |
N |
N |
N |
0 |
-5.479 |
1.846 |
-1.654 |
28 |
H3 |
H |
H3 |
N |
N |
N |
0 |
-2.857 |
2.959 |
1.52 |
29 |
H4 |
H |
H4 |
N |
N |
N |
0 |
0.463 |
6.37 |
-0.141 |
30 |
H5 |
H |
H5 |
N |
N |
N |
0 |
-0.022 |
4.99 |
-1.155 |
31 |
H6 |
H |
H6 |
N |
N |
N |
0 |
-0.257 |
4.925 |
0.608 |
32 |
H7 |
H |
H7 |
N |
N |
N |
0 |
2.435 |
5.032 |
-0.827 |
33 |
H8 |
H |
H8 |
N |
N |
N |
0 |
2.201 |
4.967 |
0.937 |
34 |
H9 |
H |
H9 |
N |
N |
N |
0 |
1.038 |
2.79 |
0.701 |
35 |
H10 |
H |
H10 |
N |
N |
N |
0 |
1.272 |
2.855 |
-1.062 |
36 |
H11 |
H |
H11 |
N |
N |
N |
0 |
5.2 |
1.203 |
0.303 |
37 |
H12 |
H |
H12 |
N |
N |
N |
0 |
6.215 |
-1.563 |
-0.688 |
38 |
H13 |
H |
H13 |
N |
N |
N |
0 |
6.393 |
-0.814 |
0.916 |
39 |
H14 |
H |
H14 |
N |
N |
N |
0 |
5.624 |
-2.411 |
0.76 |
40 |
H15 |
H |
H15 |
N |
N |
N |
0 |
0.976 |
0.942 |
-0.273 |
41 |
H16 |
H |
H16 |
N |
N |
N |
0 |
-4.541 |
3.572 |
-0.169 |
42 |
H17 |
H |
H17 |
N |
N |
N |
0 |
-2.107 |
0.622 |
1.72 |
43 |
H18 |
H |
H18 |
N |
N |
N |
0 |
-0.451 |
-0.189 |
-0.515 |
44 |
H19 |
H |
H19 |
N |
N |
N |
0 |
-1.569 |
-2.581 |
-1.447 |
O9V : Chemical Bonds
Total Number of Bonds: 45
O9V : Used in PDB Entries
Total Number of PDB Entries: 1
Ligand Code |
PDB Entry ID |
Type |
Total |
Distinct |
O9V |
6pde ![Open in New Window](/pdbe-srv/pdbechem/images/newwin.png?_debugResources=y&n=1724244326683) |
Bound ligand
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1 |
1 |
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