Chemical Components in the PDB

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PFY : Summary

Code

PFY

One-letter code

X

Molecule name

(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

Systematic names

ProgramVersionName
ACDLabs 10.04 (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
OpenEye OEToolkits 1.6.1 (3Z)-5-[(2,6-dichlorophenyl)methylsulfonyl]-3-[[3,5-dimethyl-4-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]carbonyl-1H-pyrrol-2-yl]methylidene]-1H-indol-2-one

Formula

C32 H34 Cl2 N4 O4 S

Formal charge

0

Molecular weight

641.608 Da

SMILES

TypeProgramVersionDescriptor
SMILES 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 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 OpenEye OEToolkits 1.6.1 Cc1c([nH]c(c1C(=O)N2CCCC2CN3CCCC3)C)C=C4c5cc(ccc5NC4=O)S(=O)(=O)Cc6c(cccc6Cl)Cl
Canonical SMILES 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 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

IUPAC InChI

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

OYONTEXKYJZFHA-MVUTXWCHSA-N
PFY

wwPDB Information

Atom count

77 (43 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2009-06-15

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned



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
Record First Atom Second Atom First Element Second Element Bond Order Type Bond Length Bond Stereochemistry Is Aromatic
1 O31 C30 O C doub 1.22 N N
2 C30 N38 C N sing 1.35 N N
3 C30 C23 C C sing 1.47 N N
4 N38 C39 N C sing 1.47 N N
5 N38 C42 N C sing 1.48 N N
6 C39 C43 C C sing 1.53 N N
7 C39 C40 C C sing 1.54 N N
8 C43 N33 C N sing 1.47 N N
9 N33 C34 N C sing 1.48 N N
10 N33 C37 N C sing 1.48 N N
11 C34 C35 C C sing 1.54 N N
12 C35 C36 C C sing 1.55 N N
13 C36 C37 C C sing 1.55 N N
14 C40 C41 C C sing 1.55 N N
15 C41 C42 C C sing 1.55 N N
16 C23 C24 C C sing 1.41 N Y
17 C23 C22 C C doub 1.38 N Y
18 C24 C29 C C sing 1.51 N N
19 C24 C25 C C doub 1.38 N Y
20 C22 C28 C C sing 1.51 N N
21 C22 N26 C N sing 1.34 N Y
22 N26 C25 N C sing 1.38 N Y
23 C25 C C C sing 1.41 N N
24 C C21 C C doub 1.38 N N
25 C21 C20 C C sing 1.47 N N
26 C21 C17 C C sing 1.48 N N
27 C20 O32 C O doub 1.22 N N
28 C20 N19 C N sing 1.34 N N
29 N19 C18 N C sing 1.39 N N
30 C18 C9 C C doub 1.39 N Y
31 C18 C17 C C sing 1.4 N Y
32 C9 C8 C C sing 1.38 N Y
33 C8 C7 C C doub 1.38 N Y
34 C17 C10 C C doub 1.39 N Y
35 C10 C7 C C sing 1.38 N Y
36 C7 S11 C S sing 1.76 N N
37 S11 O12 S O doub 1.42 N N
38 S11 O13 S O doub 1.42 N N
39 S11 C14 S C sing 1.81 N N
40 C14 C1 C C sing 1.51 N N
41 C1 C6 C C sing 1.38 N Y
42 C1 C2 C C doub 1.38 N Y
43 C6 CL6 C CL sing 1.74 N N
44 C6 C5 C C doub 1.38 N Y
45 C2 CL5 C CL sing 1.74 N N
46 C2 C3 C C sing 1.38 N Y
47 C3 C4 C C doub 1.38 N Y
48 C4 C5 C C sing 1.38 Z Y
49 C39 H39 C H sing 1.09 N N
50 C42 H421 C H sing 1.09 N N
51 C42 H422 C H sing 1.09 N N
52 C43 H431 C H sing 1.09 N N
53 C43 H432 C H sing 1.09 N N
54 C40 H401 C H sing 1.09 N N
55 C40 H402 C H sing 1.09 N N
56 C34 H341 C H sing 1.09 N N
57 C34 H342 C H sing 1.09 N N
58 C37 H371 C H sing 1.09 N N
59 C37 H372 C H sing 1.09 N N
60 C35 H351 C H sing 1.09 N N
61 C35 H352 C H sing 1.09 N N
62 C36 H361 C H sing 1.09 N N
63 C36 H362 C H sing 1.09 N N
64 C41 H411 C H sing 1.09 N N
65 C41 H412 C H sing 1.09 N N
66 C29 H291 C H sing 1.09 N N
67 C29 H292 C H sing 1.09 N N
68 C29 H293 C H sing 1.09 N N
69 C28 H281 C H sing 1.09 N N
70 C28 H282 C H sing 1.09 N N
71 C28 H283 C H sing 1.09 N N
72 N26 H26 N H sing 0.97 N N
73 C H C H sing 1.08 N N
74 N19 H19 N H sing 0.97 N N
75 C9 H9 C H sing 1.08 N N
76 C8 H8 C H sing 1.08 N N
77 C10 H10 C H sing 1.08 N N
78 C14 H141 C H sing 1.09 N N
79 C14 H142 C H sing 1.09 N N
80 C5 H5 C H sing 1.08 N N
81 C3 H3 C H sing 1.08 N N
82 C4 H4 C H sing 1.08 N N



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 Bound ligand 1 1