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UNZ : Summary
Code ![](/pdbe/static/images/help.png)
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UNZ
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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~{S})-4-[6-(2-fluoranyl-4-methoxy-phenyl)-3-oxidanylidene-1~{H}-isoindol-2-yl]-2-methyl-2-methylsulfonyl-~{N}-oxidanyl-butanamide
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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 N2 O6 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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450.481 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 |
COc1ccc(c(F)c1)c2ccc3C(=O)N(CC[C](C)(C(=O)NO)[S](C)(=O)=O)Cc3c2 |
SMILES
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OpenEye OEToolkits |
2.0.6 |
CC(CCN1Cc2cc(ccc2C1=O)c3ccc(cc3F)OC)(C(=O)NO)S(=O)(=O)C |
Canonical SMILES
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CACTVS |
3.385 |
COc1ccc(c(F)c1)c2ccc3C(=O)N(CC[C@@](C)(C(=O)NO)[S](C)(=O)=O)Cc3c2 |
Canonical SMILES
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OpenEye OEToolkits |
2.0.6 |
C[C@](CCN1Cc2cc(ccc2C1=O)c3ccc(cc3F)OC)(C(=O)NO)S(=O)(=O)C |
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IUPAC InChI ![](/pdbe/static/images/help.png) | InChI=1S/C21H23FN2O6S/c1-21(20(26)23-27,31(3,28)29)8-9-24-12-14-10-13(4-6-17(14)19(24)25)16-7-5-15(30-2)11-18(16)22/h4-7,10-11,27H,8-9,12H2,1-3H3,(H,23,26)/t21-/m0/s1 |
IUPAC InChI key ![](/pdbe/static/images/help.png) | BYDRVBMZUCDIRW-NRFANRHFSA-N |
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wwPDB Information |
Atom count ![](/pdbe/static/images/help.png)
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54 (31 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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2018-11-12
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Last modified at ![](/pdbe/static/images/help.png)
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2019-12-13
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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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UNZ : Atoms of Molecule
Total Number of Atoms: 54
Record |
Atom Name |
Symbol |
PDB Name |
Stereochemistry |
Is Aromatic |
Is Leaving Atom |
Charge |
X-Coordinate |
Y-Coordinate |
Z-Coordinate |
1 |
O2 |
O |
O1 |
N |
N |
N |
0 |
4.755 |
1.394 |
2.04 |
2 |
C1 |
C |
C1 |
N |
N |
N |
0 |
5.39 |
0.758 |
1.226 |
3 |
N |
N |
N1 |
N |
N |
N |
0 |
6.694 |
0.497 |
1.444 |
4 |
S |
S |
S1 |
N |
N |
N |
0 |
5.197 |
-1.472 |
-0.314 |
5 |
O3 |
O |
O2 |
N |
N |
N |
0 |
7.323 |
0.966 |
2.623 |
6 |
C |
C |
C2 |
S |
N |
N |
0 |
4.719 |
0.254 |
-0.025 |
7 |
C19 |
C |
C3 |
N |
N |
N |
0 |
5.154 |
1.11 |
-1.217 |
8 |
C20 |
C |
C4 |
N |
N |
N |
0 |
4.575 |
-2.289 |
1.181 |
9 |
O |
O |
O3 |
N |
N |
N |
0 |
4.471 |
-1.962 |
-1.434 |
10 |
O1 |
O |
O4 |
N |
N |
N |
0 |
6.616 |
-1.554 |
-0.318 |
11 |
C2 |
C |
C5 |
N |
N |
N |
0 |
3.201 |
0.342 |
0.139 |
12 |
C3 |
C |
C6 |
N |
N |
N |
0 |
2.522 |
-0.048 |
-1.176 |
13 |
N1 |
N |
N2 |
N |
N |
N |
0 |
1.077 |
0.163 |
-1.061 |
14 |
C4 |
C |
C7 |
N |
N |
N |
0 |
0.426 |
1.299 |
-1.366 |
15 |
O4 |
O |
O5 |
N |
N |
N |
0 |
0.954 |
2.312 |
-1.781 |
16 |
C5 |
C |
C8 |
N |
Y |
N |
0 |
-1.02 |
1.141 |
-1.125 |
17 |
C6 |
C |
C9 |
N |
Y |
N |
0 |
-2.099 |
2.016 |
-1.28 |
18 |
C7 |
C |
C10 |
N |
Y |
N |
0 |
-3.373 |
1.6 |
-0.968 |
19 |
C11 |
C |
C11 |
N |
N |
N |
0 |
0.102 |
-0.832 |
-0.601 |
20 |
C10 |
C |
C12 |
N |
Y |
N |
0 |
-1.246 |
-0.156 |
-0.652 |
21 |
C9 |
C |
C13 |
N |
Y |
N |
0 |
-2.516 |
-0.573 |
-0.344 |
22 |
C8 |
C |
C14 |
N |
Y |
N |
0 |
-3.592 |
0.305 |
-0.496 |
23 |
C12 |
C |
C15 |
N |
Y |
N |
0 |
-4.965 |
-0.139 |
-0.161 |
24 |
C13 |
C |
C16 |
N |
Y |
N |
0 |
-5.774 |
0.646 |
0.665 |
25 |
F |
F |
F1 |
N |
N |
N |
0 |
-5.305 |
1.812 |
1.16 |
26 |
C18 |
C |
C17 |
N |
Y |
N |
0 |
-5.456 |
-1.339 |
-0.674 |
27 |
C17 |
C |
C18 |
N |
Y |
N |
0 |
-6.736 |
-1.748 |
-0.365 |
28 |
C15 |
C |
C19 |
N |
Y |
N |
0 |
-7.538 |
-0.966 |
0.457 |
29 |
C14 |
C |
C20 |
N |
Y |
N |
0 |
-7.053 |
0.227 |
0.975 |
30 |
O5 |
O |
O6 |
N |
N |
N |
0 |
-8.799 |
-1.372 |
0.758 |
31 |
C16 |
C |
C21 |
N |
N |
N |
0 |
-9.569 |
-0.52 |
1.609 |
32 |
H1 |
H |
H1 |
N |
N |
N |
0 |
7.202 |
-0.012 |
0.793 |
33 |
HO3 |
H |
H2 |
N |
N |
N |
0 |
8.258 |
0.73 |
2.69 |
34 |
H191 |
H |
H3 |
N |
N |
N |
0 |
6.236 |
1.047 |
-1.334 |
35 |
H203 |
H |
H7 |
N |
N |
N |
0 |
5.053 |
-1.854 |
2.059 |
36 |
H193 |
H |
H4 |
N |
N |
N |
0 |
4.669 |
0.745 |
-2.122 |
37 |
H192 |
H |
H5 |
N |
N |
N |
0 |
4.867 |
2.147 |
-1.043 |
38 |
H201 |
H |
H6 |
N |
N |
N |
0 |
4.801 |
-3.354 |
1.134 |
39 |
H202 |
H |
H8 |
N |
N |
N |
0 |
3.496 |
-2.149 |
1.248 |
40 |
H22 |
H |
H9 |
N |
N |
N |
0 |
2.881 |
-0.338 |
0.928 |
41 |
H21 |
H |
H10 |
N |
N |
N |
0 |
2.922 |
1.362 |
0.403 |
42 |
H32 |
H |
H11 |
N |
N |
N |
0 |
2.916 |
0.567 |
-1.985 |
43 |
H31 |
H |
H12 |
N |
N |
N |
0 |
2.72 |
-1.099 |
-1.39 |
44 |
H6 |
H |
H13 |
N |
N |
N |
0 |
-1.932 |
3.019 |
-1.644 |
45 |
H7 |
H |
H14 |
N |
N |
N |
0 |
-4.205 |
2.278 |
-1.087 |
46 |
H112 |
H |
H15 |
N |
N |
N |
0 |
0.113 |
-1.7 |
-1.26 |
47 |
H2 |
H |
H16 |
N |
N |
N |
0 |
0.33 |
-1.135 |
0.421 |
48 |
H9 |
H |
H17 |
N |
N |
N |
0 |
-2.684 |
-1.576 |
0.02 |
49 |
H18 |
H |
H18 |
N |
N |
N |
0 |
-4.834 |
-1.949 |
-1.313 |
50 |
H17 |
H |
H19 |
N |
N |
N |
0 |
-7.118 |
-2.675 |
-0.766 |
51 |
H14 |
H |
H20 |
N |
N |
N |
0 |
-7.679 |
0.833 |
1.613 |
52 |
H163 |
H |
H21 |
N |
N |
N |
0 |
-9.061 |
-0.407 |
2.566 |
53 |
H162 |
H |
H22 |
N |
N |
N |
0 |
-9.681 |
0.457 |
1.139 |
54 |
H161 |
H |
H23 |
N |
N |
N |
0 |
-10.553 |
-0.961 |
1.769 |
UNZ : Chemical Bonds
Total Number of Bonds: 56
UNZ : Used in PDB Entries
Total Number of PDB Entries: 1
Ligand Code |
PDB Entry ID |
Type |
Total |
Distinct |
UNZ |
6i47 ![Open in New Window](/pdbe-srv/pdbechem/images/newwin.png?_debugResources=y&n=1724280171185) |
Bound ligand
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1 |
1 |
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