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PFY : Summary
Code ![](/pdbe/static/images/help.png)
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PFY
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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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(3Z)-5-[(2,6-DICHLOROBENZYL)SULFONYL]-3-[(3,5-DIMETHYL-4-{[(2S)-2-(PYRROLIDIN-1-YLMETHYL)PYRROLIDIN-1-YL]CARBONYL}-1H-PYRROL-2-YL)METHYLIDENE]-1,3-DIHYDRO-2H-INDOL-2-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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C32 H34 Cl2 N4 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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641.608 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 |
10.04 |
Clc1cccc(Cl)c1CS(=O)(=O)c2ccc3c(c2)/C(C(=O)N3)=C/c4c(c(c(n4)C)C(=O)N5CCCC5CN6CCCC6)C |
SMILES
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CACTVS |
3.352 |
Cc1[nH]c(C=C2C(=O)Nc3ccc(cc23)[S](=O)(=O)Cc4c(Cl)cccc4Cl)c(C)c1C(=O)N5CCC[CH]5CN6CCCC6 |
SMILES
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OpenEye OEToolkits |
1.6.1 |
Cc1c([nH]c(c1C(=O)N2CCCC2CN3CCCC3)C)C=C4c5cc(ccc5NC4=O)S(=O)(=O)Cc6c(cccc6Cl)Cl |
Canonical SMILES
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CACTVS |
3.352 |
Cc1[nH]c(\C=C2/C(=O)Nc3ccc(cc23)[S](=O)(=O)Cc4c(Cl)cccc4Cl)c(C)c1C(=O)N5CCC[C@H]5CN6CCCC6 |
Canonical SMILES
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OpenEye OEToolkits |
1.6.1 |
Cc1c([nH]c(c1C(=O)N2CCC[C@H]2CN3CCCC3)C)\C=C/4\c5cc(ccc5NC4=O)S(=O)(=O)Cc6c(cccc6Cl)Cl |
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IUPAC InChI ![](/pdbe/static/images/help.png) | InChI=1S/C32H34Cl2N4O4S/c1-19-29(35-20(2)30(19)32(40)38-14-6-7-21(38)17-37-12-3-4-13-37)16-24-23-15-22(10-11-28(23)36-31(24)39)43(41,42)18-25-26(33)8-5-9-27(25)34/h5,8-11,15-16,21,35H,3-4,6-7,12-14,17-18H2,1-2H3,(H,36,39)/b24-16-/t21-/m0/s1 |
IUPAC InChI key ![](/pdbe/static/images/help.png) | OYONTEXKYJZFHA-MVUTXWCHSA-N |
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wwPDB Information |
Atom count ![](/pdbe/static/images/help.png)
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77 (43 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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2009-06-15
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Last modified at ![](/pdbe/static/images/help.png)
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2011-06-04
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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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PFY : Atoms of Molecule
Total Number of Atoms: 77
Record |
Atom Name |
Symbol |
PDB Name |
Stereochemistry |
Is Aromatic |
Is Leaving Atom |
Charge |
X-Coordinate |
Y-Coordinate |
Z-Coordinate |
1 |
O31 |
O |
O31 |
N |
N |
N |
0 |
6.267 |
-0.09 |
0.947 |
2 |
C30 |
C |
C30 |
N |
N |
N |
0 |
5.719 |
-0.123 |
-0.139 |
3 |
N38 |
N |
N38 |
N |
N |
N |
0 |
6.311 |
0.443 |
-1.209 |
4 |
C39 |
C |
C39 |
S |
N |
N |
0 |
7.611 |
1.13 |
-1.207 |
5 |
C43 |
C |
C43 |
N |
N |
N |
0 |
7.556 |
2.345 |
-0.279 |
6 |
N33 |
N |
N33 |
N |
N |
N |
0 |
7.121 |
1.92 |
1.059 |
7 |
C34 |
C |
C34 |
N |
N |
N |
0 |
6.825 |
3.089 |
1.916 |
8 |
C35 |
C |
C35 |
N |
N |
N |
0 |
7.227 |
2.708 |
3.353 |
9 |
C36 |
C |
C36 |
N |
N |
N |
0 |
7.793 |
1.273 |
3.247 |
10 |
C37 |
C |
C37 |
N |
N |
N |
0 |
8.196 |
1.169 |
1.755 |
11 |
C40 |
C |
C40 |
N |
N |
N |
0 |
7.891 |
1.587 |
-2.654 |
12 |
C41 |
C |
C41 |
N |
N |
N |
0 |
6.999 |
0.638 |
-3.497 |
13 |
C42 |
C |
C42 |
N |
N |
N |
0 |
5.765 |
0.47 |
-2.579 |
14 |
C23 |
C |
C23 |
N |
Y |
N |
0 |
4.411 |
-0.787 |
-0.285 |
15 |
C24 |
C |
C24 |
N |
Y |
N |
0 |
3.144 |
-0.184 |
-0.133 |
16 |
C29 |
C |
C29 |
N |
N |
N |
0 |
2.871 |
1.259 |
0.207 |
17 |
C22 |
C |
C22 |
N |
Y |
N |
0 |
4.197 |
-2.116 |
-0.602 |
18 |
C28 |
C |
C28 |
N |
N |
N |
0 |
5.27 |
-3.142 |
-0.859 |
19 |
N26 |
N |
N26 |
N |
Y |
N |
0 |
2.873 |
-2.341 |
-0.642 |
20 |
C25 |
C |
C25 |
N |
Y |
N |
0 |
2.203 |
-1.169 |
-0.358 |
21 |
C |
C |
C |
N |
N |
N |
0 |
0.802 |
-1.005 |
-0.308 |
22 |
C21 |
C |
C21 |
N |
N |
N |
0 |
0.001 |
-2.036 |
0.14 |
23 |
C20 |
C |
C20 |
N |
N |
N |
0 |
0.433 |
-3.305 |
0.743 |
24 |
O32 |
O |
O32 |
N |
N |
N |
0 |
1.584 |
-3.648 |
0.943 |
25 |
N19 |
N |
N19 |
N |
N |
N |
0 |
-0.666 |
-4.021 |
1.035 |
26 |
C18 |
C |
C18 |
N |
Y |
N |
0 |
-1.824 |
-3.341 |
0.679 |
27 |
C9 |
C |
C9 |
N |
Y |
N |
0 |
-3.168 |
-3.68 |
0.788 |
28 |
C8 |
C |
C8 |
N |
Y |
N |
0 |
-4.141 |
-2.804 |
0.349 |
29 |
C17 |
C |
C17 |
N |
Y |
N |
0 |
-1.477 |
-2.101 |
0.124 |
30 |
C10 |
C |
C10 |
N |
Y |
N |
0 |
-2.465 |
-1.223 |
-0.308 |
31 |
C7 |
C |
C7 |
N |
Y |
N |
0 |
-3.794 |
-1.583 |
-0.204 |
32 |
S11 |
S |
S11 |
N |
N |
N |
0 |
-5.051 |
-0.48 |
-0.76 |
33 |
O12 |
O |
O12 |
N |
N |
N |
0 |
-4.415 |
0.298 |
-1.765 |
34 |
O13 |
O |
O13 |
N |
N |
N |
0 |
-6.147 |
-1.328 |
-1.074 |
35 |
C14 |
C |
C14 |
N |
N |
N |
0 |
-5.431 |
0.541 |
0.691 |
36 |
C1 |
C |
C1 |
N |
Y |
N |
0 |
-6.505 |
1.536 |
0.337 |
37 |
C6 |
C |
C6 |
N |
Y |
N |
0 |
-7.838 |
1.206 |
0.509 |
38 |
CL6 |
CL |
CL6 |
N |
N |
N |
0 |
-8.272 |
-0.355 |
1.133 |
39 |
C2 |
C |
C2 |
N |
Y |
N |
0 |
-6.16 |
2.782 |
-0.154 |
40 |
CL5 |
CL |
CL5 |
N |
N |
N |
0 |
-4.488 |
3.2 |
-0.364 |
41 |
C3 |
C |
C3 |
N |
Y |
N |
0 |
-7.147 |
3.695 |
-0.479 |
42 |
C4 |
C |
C4 |
N |
Y |
N |
0 |
-8.479 |
3.363 |
-0.312 |
43 |
C5 |
C |
C5 |
N |
Y |
N |
0 |
-8.824 |
2.12 |
0.184 |
44 |
H421 |
H |
H421 |
N |
N |
N |
0 |
5.251 |
-0.465 |
-2.8 |
45 |
H422 |
H |
H422 |
N |
N |
N |
0 |
5.087 |
1.315 |
-2.7 |
46 |
H431 |
H |
H431 |
N |
N |
N |
0 |
8.545 |
2.797 |
-0.212 |
47 |
H432 |
H |
H432 |
N |
N |
N |
0 |
6.85 |
3.074 |
-0.676 |
48 |
H402 |
H |
H402 |
N |
N |
N |
0 |
8.943 |
1.451 |
-2.905 |
49 |
H39 |
H |
H39 |
N |
N |
N |
0 |
8.391 |
0.445 |
-0.874 |
50 |
H401 |
H |
H401 |
N |
N |
N |
0 |
7.591 |
2.625 |
-2.795 |
51 |
H341 |
H |
H341 |
N |
N |
N |
0 |
7.406 |
3.949 |
1.584 |
52 |
H342 |
H |
H342 |
N |
N |
N |
0 |
5.761 |
3.318 |
1.877 |
53 |
H371 |
H |
H371 |
N |
N |
N |
0 |
8.21 |
0.128 |
1.432 |
54 |
H372 |
H |
H372 |
N |
N |
N |
0 |
9.165 |
1.638 |
1.584 |
55 |
H351 |
H |
H351 |
N |
N |
N |
0 |
7.992 |
3.389 |
3.725 |
56 |
H352 |
H |
H352 |
N |
N |
N |
0 |
6.355 |
2.723 |
4.006 |
57 |
H361 |
H |
H361 |
N |
N |
N |
0 |
8.664 |
1.153 |
3.891 |
58 |
H362 |
H |
H362 |
N |
N |
N |
0 |
7.027 |
0.537 |
3.492 |
59 |
H411 |
H |
H411 |
N |
N |
N |
0 |
6.723 |
1.1 |
-4.444 |
60 |
H412 |
H |
H412 |
N |
N |
N |
0 |
7.493 |
-0.32 |
-3.661 |
61 |
H291 |
H |
H291 |
N |
N |
N |
0 |
2.797 |
1.841 |
-0.712 |
62 |
H292 |
H |
H292 |
N |
N |
N |
0 |
1.934 |
1.331 |
0.759 |
63 |
H293 |
H |
H293 |
N |
N |
N |
0 |
3.684 |
1.648 |
0.819 |
64 |
H281 |
H |
H281 |
N |
N |
N |
0 |
5.539 |
-3.629 |
0.079 |
65 |
H282 |
H |
H282 |
N |
N |
N |
0 |
4.9 |
-3.887 |
-1.562 |
66 |
H283 |
H |
H283 |
N |
N |
N |
0 |
6.149 |
-2.651 |
-1.278 |
67 |
H26 |
H |
H26 |
N |
N |
N |
0 |
2.454 |
-3.193 |
-0.843 |
68 |
H |
H |
H |
N |
N |
N |
0 |
0.356 |
-0.072 |
-0.622 |
69 |
H19 |
H |
H19 |
N |
N |
N |
0 |
-0.653 |
-4.901 |
1.443 |
70 |
H9 |
H |
H9 |
N |
N |
N |
0 |
-3.451 |
-4.629 |
1.217 |
71 |
H8 |
H |
H8 |
N |
N |
N |
0 |
-5.183 |
-3.075 |
0.437 |
72 |
H10 |
H |
H10 |
N |
N |
N |
0 |
-2.194 |
-0.27 |
-0.737 |
73 |
H141 |
H |
H141 |
N |
N |
N |
0 |
-5.779 |
-0.097 |
1.503 |
74 |
H142 |
H |
H142 |
N |
N |
N |
0 |
-4.533 |
1.072 |
1.006 |
75 |
H4 |
H |
H4 |
N |
N |
N |
0 |
-9.249 |
4.076 |
-0.566 |
76 |
H5 |
H |
H5 |
N |
N |
N |
0 |
-9.864 |
1.862 |
0.318 |
77 |
H3 |
H |
H3 |
N |
N |
N |
0 |
-6.878 |
4.668 |
-0.862 |
PFY : Chemical Bonds
Total Number of Bonds: 82
PFY : Used in PDB Entries
Total Number of PDB Entries: 1
Ligand Code |
PDB Entry ID |
Type |
Total |
Distinct |
PFY |
2wkm ![Open in New Window](/pdbe-srv/pdbechem/images/newwin.png?_debugResources=y&n=1725592497029) |
Bound ligand
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1 |
1 |
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