data_F2E
#

_chem_comp.id                                   F2E
_chem_comp.name                                 "1-[(4-aminophenyl)methyl]-3-[(2~{S},3~{R})-1-[2-(2-bromophenyl)pyrazolidin-1-yl]-1-oxidanylidene-3-(3-oxidanylpropoxy)butan-2-yl]urea"
_chem_comp.type                                 NON-POLYMER
_chem_comp.pdbx_type                            HETAIN
_chem_comp.formula                              "C24 H32 Br N5 O4"
_chem_comp.mon_nstd_parent_comp_id              ?
_chem_comp.pdbx_synonyms                        ?
_chem_comp.pdbx_formal_charge                   0
_chem_comp.pdbx_initial_date                    2018-05-17
_chem_comp.pdbx_modified_date                   2019-05-24
_chem_comp.pdbx_ambiguous_flag                  N
_chem_comp.pdbx_release_status                  REL
_chem_comp.pdbx_replaced_by                     ?
_chem_comp.pdbx_replaces                        ?
_chem_comp.formula_weight                       534.446
_chem_comp.one_letter_code                      ?
_chem_comp.three_letter_code                    F2E
_chem_comp.pdbx_model_coordinates_details       ?
_chem_comp.pdbx_model_coordinates_missing_flag  N
_chem_comp.pdbx_ideal_coordinates_details       Corina
_chem_comp.pdbx_ideal_coordinates_missing_flag  N
_chem_comp.pdbx_model_coordinates_db_code       6GJX
_chem_comp.pdbx_subcomponent_list               ?
_chem_comp.pdbx_processing_site                 EBI
#   #
loop_
_chem_comp_atom.comp_id
_chem_comp_atom.atom_id
_chem_comp_atom.alt_atom_id
_chem_comp_atom.type_symbol
_chem_comp_atom.charge
_chem_comp_atom.pdbx_align
_chem_comp_atom.pdbx_aromatic_flag
_chem_comp_atom.pdbx_leaving_atom_flag
_chem_comp_atom.pdbx_stereo_config
_chem_comp_atom.model_Cartn_x
_chem_comp_atom.model_Cartn_y
_chem_comp_atom.model_Cartn_z
_chem_comp_atom.pdbx_model_Cartn_x_ideal
_chem_comp_atom.pdbx_model_Cartn_y_ideal
_chem_comp_atom.pdbx_model_Cartn_z_ideal
_chem_comp_atom.pdbx_component_atom_id
_chem_comp_atom.pdbx_component_comp_id
_chem_comp_atom.pdbx_ordinal
F2E  N    N1   N   0  1  N  N  N  79.570  68.848  115.911  -1.189   0.543  -0.650  N    F2E   1  
F2E  CA   C1   C   0  1  N  N  S  80.493  67.848  115.778   0.063   0.718  -1.391  CA   F2E   2  
F2E  C    C2   C   0  1  N  N  N  80.229  67.009  117.113   1.214   0.211  -0.560  C    F2E   3  
F2E  O    O1   O   0  1  N  N  N  79.496  67.337  117.965   1.033  -0.105   0.597  O    F2E   4  
F2E  CB   C3   C   0  1  N  N  R  81.872  68.479  115.620   0.271   2.203  -1.698  CB   F2E   5  
F2E  OG1  O2   O   0  1  N  N  N  81.903  69.721  116.355   0.310   2.941  -0.475  OG1  F2E   6  
F2E  CG2  C4   C   0  1  N  N  N  82.086  68.785  114.132  -0.883   2.711  -2.564  CG2  F2E   7  
F2E  CAB  C5   C   0  1  Y  N  N  73.382  71.655  117.556  -7.936  -0.557   1.445  CAB  F2E   8  
F2E  CAC  C6   C   0  1  Y  N  N  74.197  70.540  117.938  -7.630   0.689   0.912  CAC  F2E   9  
F2E  CAD  C7   C   0  1  Y  N  N  75.080  70.041  117.062  -6.594   0.816   0.008  CAD  F2E  10  
F2E  CAE  C8   C   0  1  Y  N  N  75.192  70.621  115.806  -5.860  -0.295  -0.366  CAE  F2E  11  
F2E  CAF  C9   C   0  1  N  N  N  76.197  70.075  114.752  -4.730  -0.152  -1.353  CAF  F2E  12  
F2E  CAH  C10  C   0  1  N  N  N  78.344  68.795  115.124  -2.334   0.290  -1.314  CAH  F2E  13  
F2E  CAN  C11  C   0  1  N  N  N  82.577  69.603  117.634   1.630   3.240  -0.019  CAN  F2E  14  
F2E  CAO  C12  C   0  1  N  N  N  82.458  70.953  118.420   1.555   3.927   1.347  CAO  F2E  15  
F2E  CAP  C13  C   0  1  N  N  N  81.997  72.121  117.572   2.969   4.247   1.836  CAP  F2E  16  
F2E  CAU  C14  C   0  1  Y  N  N  83.333  65.539  116.214   3.649  -0.936   0.800  CAU  F2E  17  
F2E  CAV  C15  C   0  1  Y  N  N  83.890  65.838  117.456   4.287  -0.368   1.895  CAV  F2E  18  
F2E  CAW  C16  C   0  1  Y  N  N  85.246  66.113  117.541   4.318  -1.041   3.101  CAW  F2E  19  
F2E  CAX  C17  C   0  1  Y  N  N  86.018  66.094  116.436   3.714  -2.280   3.218  CAX  F2E  20  
F2E  CAY  C18  C   0  1  Y  N  N  85.443  65.801  115.165   3.077  -2.849   2.130  CAY  F2E  21  
F2E  CAZ  C19  C   0  1  Y  N  N  84.122  65.530  115.086   3.043  -2.181   0.922  CAZ  F2E  22  
F2E  CBB  C20  C   0  1  N  N  N  81.435  63.989  115.977   4.790   0.187  -1.176  CBB  F2E  23  
F2E  CBC  C21  C   0  1  N  N  N  81.318  63.536  117.449   4.250   0.847  -2.461  CBC  F2E  24  
F2E  CBD  C22  C   0  1  N  N  N  80.850  64.822  118.169   2.785   0.361  -2.513  CBD  F2E  25  
F2E  CBG  C23  C   0  1  Y  N  N  74.387  71.719  115.426  -6.162  -1.537   0.162  CBG  F2E  26  
F2E  CBH  C24  C   0  1  Y  N  N  73.497  72.221  116.310  -7.193  -1.670   1.071  CBH  F2E  27  
F2E  NAA  N2   N   0  1  N  N  N  72.399  72.221  118.495  -8.983  -0.690   2.360  NAA  F2E  28  
F2E  NAG  N3   N   0  1  N  N  N  77.439  69.970  115.436  -3.485   0.123  -0.632  NAG  F2E  29  
F2E  NAS  N4   N   0  1  N  N  N  80.922  65.741  117.231   2.443   0.109  -1.102  NAS  F2E  30  
F2E  NAT  N5   N   0  1  N  N  N  81.882  65.222  116.086   3.611  -0.254  -0.419  NAT  F2E  31  
F2E  OAQ  O3   O   0  1  N  N  N  83.072  72.573  116.829   2.898   4.888   3.111  OAQ  F2E  32  
F2E  OBF  O4   O   0  1  N  N  N  78.116  67.910  114.302  -2.330   0.211  -2.527  OBF  F2E  33  
F2E  BR   BR1  BR  0  0  N  N  N  83.284  65.122  113.354   2.172  -2.959  -0.566  BR   F2E  34  
F2E  H1   H1   H   0  1  N  N  N  79.734  69.607  116.541  -1.192   0.606   0.318  H1   F2E  35  
F2E  H2   H2   H   0  1  N  N  N  80.280  67.205  114.911   0.014   0.157  -2.324  H2   F2E  36  
F2E  H3   H3   H   0  1  N  N  N  82.648  67.785  115.976   1.212   2.335  -2.232  H3   F2E  37  
F2E  H4   H4   H   0  1  N  N  N  83.076  69.242  113.990  -1.811   2.669  -1.994  H4   F2E  38  
F2E  H5   H5   H   0  1  N  N  N  82.027  67.851  113.554  -0.687   3.740  -2.863  H5   F2E  39  
F2E  H6   H6   H   0  1  N  N  N  81.308  69.481  113.785  -0.974   2.085  -3.452  H6   F2E  40  
F2E  H7   H7   H   0  1  N  N  N  74.101  70.106  118.922  -8.203   1.557   1.204  H7   F2E  41  
F2E  H8   H8   H   0  1  N  N  N  75.698  69.197  117.330  -6.356   1.784  -0.407  H8   F2E  42  
F2E  H9   H9   H   0  1  N  N  N  76.282  70.771  113.904  -4.624  -1.077  -1.921  H9   F2E  43  
F2E  H10  H10  H   0  1  N  N  N  75.874  69.089  114.386  -4.945   0.670  -2.035  H10  F2E  44  
F2E  H11  H11  H   0  1  N  N  N  82.111  68.797  118.220   2.202   2.316   0.071  H11  F2E  45  
F2E  H12  H12  H   0  1  N  N  N  83.639  69.369  117.468   2.120   3.903  -0.732  H12  F2E  46  
F2E  H13  H13  H   0  1  N  N  N  83.445  71.198  118.839   0.983   4.850   1.258  H13  F2E  47  
F2E  H14  H14  H   0  1  N  N  N  81.737  70.814  119.239   1.065   3.264   2.060  H14  F2E  48  
F2E  H15  H15  H   0  1  N  N  N  81.629  72.929  118.221   3.540   3.323   1.924  H15  F2E  49  
F2E  H16  H16  H   0  1  N  N  N  81.191  71.795  116.898   3.458   4.910   1.122  H16  F2E  50  
F2E  H17  H17  H   0  1  N  N  N  83.272  65.855  118.342   4.759   0.599   1.804  H17  F2E  51  
F2E  H18  H18  H   0  1  N  N  N  85.687  66.344  118.499   4.814  -0.600   3.952  H18  F2E  52  
F2E  H19  H19  H   0  1  N  N  N  87.075  66.301  116.514   3.739  -2.804   4.162  H19  F2E  53  
F2E  H20  H20  H   0  1  N  N  N  86.056  65.796  114.276   2.607  -3.816   2.225  H20  F2E  54  
F2E  H21  H21  H   0  1  N  N  N  80.456  63.965  115.476   5.416  -0.669  -1.429  H21  F2E  55  
F2E  H22  H22  H   0  1  N  N  N  82.145  63.357  115.423   5.361   0.910  -0.594  H22  F2E  56  
F2E  H23  H23  H   0  1  N  N  N  80.578  62.730  117.557   4.293   1.934  -2.383  H23  F2E  57  
F2E  H24  H24  H   0  1  N  N  N  82.290  63.196  117.837   4.803   0.501  -3.334  H24  F2E  58  
F2E  H25  H25  H   0  1  N  N  N  81.515  65.066  119.011   2.140   1.134  -2.931  H25  F2E  59  
F2E  H26  H26  H   0  1  N  N  N  79.819  64.714  118.536   2.708  -0.557  -3.097  H26  F2E  60  
F2E  H27  H27  H   0  1  N  N  N  74.482  72.151  114.441  -5.588  -2.403  -0.132  H27  F2E  61  
F2E  H28  H28  H   0  1  N  N  N  72.879  73.064  116.038  -7.428  -2.640   1.484  H28  F2E  62  
F2E  H29  H29  H   0  1  N  N  N  72.427  71.711  119.355  -9.498   0.089   2.623  H29  F2E  63  
F2E  H30  H30  H   0  1  N  N  N  72.619  73.181  118.669  -9.195  -1.560   2.731  H30  F2E  64  
F2E  H31  H31  H   0  1  N  N  N  77.710  70.658  116.109  -3.489   0.186   0.336  H31  F2E  65  
F2E  H32  H32  H   0  1  N  N  N  82.799  73.307  116.291   3.760   5.121   3.482  H32  F2E  66  
#   #
loop_
_chem_comp_bond.comp_id
_chem_comp_bond.atom_id_1
_chem_comp_bond.atom_id_2
_chem_comp_bond.value_order
_chem_comp_bond.pdbx_aromatic_flag
_chem_comp_bond.pdbx_stereo_config
_chem_comp_bond.pdbx_ordinal
F2E  BR   CAZ  SING  N  N   1  
F2E  CG2  CB   SING  N  N   2  
F2E  OBF  CAH  DOUB  N  N   3  
F2E  CAF  NAG  SING  N  N   4  
F2E  CAF  CAE  SING  N  N   5  
F2E  CAZ  CAY  DOUB  Y  N   6  
F2E  CAZ  CAU  SING  Y  N   7  
F2E  CAH  NAG  SING  N  N   8  
F2E  CAH  N    SING  N  N   9  
F2E  CAY  CAX  SING  Y  N  10  
F2E  CBG  CAE  DOUB  Y  N  11  
F2E  CBG  CBH  SING  Y  N  12  
F2E  CB   CA   SING  N  N  13  
F2E  CB   OG1  SING  N  N  14  
F2E  CA   N    SING  N  N  15  
F2E  CA   C    SING  N  N  16  
F2E  CAE  CAD  SING  Y  N  17  
F2E  CBB  NAT  SING  N  N  18  
F2E  CBB  CBC  SING  N  N  19  
F2E  NAT  CAU  SING  N  N  20  
F2E  NAT  NAS  SING  N  N  21  
F2E  CAU  CAV  DOUB  Y  N  22  
F2E  CBH  CAB  DOUB  Y  N  23  
F2E  OG1  CAN  SING  N  N  24  
F2E  CAX  CAW  DOUB  Y  N  25  
F2E  OAQ  CAP  SING  N  N  26  
F2E  CAD  CAC  DOUB  Y  N  27  
F2E  C    NAS  SING  N  N  28  
F2E  C    O    DOUB  N  N  29  
F2E  NAS  CBD  SING  N  N  30  
F2E  CBC  CBD  SING  N  N  31  
F2E  CAV  CAW  SING  Y  N  32  
F2E  CAB  CAC  SING  Y  N  33  
F2E  CAB  NAA  SING  N  N  34  
F2E  CAP  CAO  SING  N  N  35  
F2E  CAN  CAO  SING  N  N  36  
F2E  N    H1   SING  N  N  37  
F2E  CA   H2   SING  N  N  38  
F2E  CB   H3   SING  N  N  39  
F2E  CG2  H4   SING  N  N  40  
F2E  CG2  H5   SING  N  N  41  
F2E  CG2  H6   SING  N  N  42  
F2E  CAC  H7   SING  N  N  43  
F2E  CAD  H8   SING  N  N  44  
F2E  CAF  H9   SING  N  N  45  
F2E  CAF  H10  SING  N  N  46  
F2E  CAN  H11  SING  N  N  47  
F2E  CAN  H12  SING  N  N  48  
F2E  CAO  H13  SING  N  N  49  
F2E  CAO  H14  SING  N  N  50  
F2E  CAP  H15  SING  N  N  51  
F2E  CAP  H16  SING  N  N  52  
F2E  CAV  H17  SING  N  N  53  
F2E  CAW  H18  SING  N  N  54  
F2E  CAX  H19  SING  N  N  55  
F2E  CAY  H20  SING  N  N  56  
F2E  CBB  H21  SING  N  N  57  
F2E  CBB  H22  SING  N  N  58  
F2E  CBC  H23  SING  N  N  59  
F2E  CBC  H24  SING  N  N  60  
F2E  CBD  H25  SING  N  N  61  
F2E  CBD  H26  SING  N  N  62  
F2E  CBG  H27  SING  N  N  63  
F2E  CBH  H28  SING  N  N  64  
F2E  NAA  H29  SING  N  N  65  
F2E  NAA  H30  SING  N  N  66  
F2E  NAG  H31  SING  N  N  67  
F2E  OAQ  H32  SING  N  N  68  
#   #
loop_
_pdbx_chem_comp_descriptor.comp_id
_pdbx_chem_comp_descriptor.type
_pdbx_chem_comp_descriptor.program
_pdbx_chem_comp_descriptor.program_version
_pdbx_chem_comp_descriptor.descriptor
F2E  InChI             InChI                 1.03   "InChI=1S/C24H32BrN5O4/c1-17(34-15-5-14-31)22(28-24(33)27-16-18-8-10-19(26)11-9-18)23(32)30-13-4-12-29(30)21-7-3-2-6-20(21)25/h2-3,6-11,17,22,31H,4-5,12-16,26H2,1H3,(H2,27,28,33)/t17-,22+/m1/s1"  
F2E  InChIKey          InChI                 1.03   LJKCBQRVXGGZLY-VGSWGCGISA-N  
F2E  SMILES_CANONICAL  CACTVS                3.385  "C[C@@H](OCCCO)[C@H](NC(=O)NCc1ccc(N)cc1)C(=O)N2CCCN2c3ccccc3Br"  
F2E  SMILES            CACTVS                3.385  "C[CH](OCCCO)[CH](NC(=O)NCc1ccc(N)cc1)C(=O)N2CCCN2c3ccccc3Br"  
F2E  SMILES_CANONICAL  "OpenEye OEToolkits"  2.0.6  "C[C@H]([C@@H](C(=O)N1CCCN1c2ccccc2Br)NC(=O)NCc3ccc(cc3)N)OCCCO"  
F2E  SMILES            "OpenEye OEToolkits"  2.0.6  "CC(C(C(=O)N1CCCN1c2ccccc2Br)NC(=O)NCc3ccc(cc3)N)OCCCO"  
#
_pdbx_chem_comp_identifier.comp_id          F2E
_pdbx_chem_comp_identifier.type             "SYSTEMATIC NAME"
_pdbx_chem_comp_identifier.program          "OpenEye OEToolkits"
_pdbx_chem_comp_identifier.program_version  2.0.6
_pdbx_chem_comp_identifier.identifier       "1-[(4-aminophenyl)methyl]-3-[(2~{S},3~{R})-1-[2-(2-bromophenyl)pyrazolidin-1-yl]-1-oxidanylidene-3-(3-oxidanylpropoxy)butan-2-yl]urea"
#   #
loop_
_pdbx_chem_comp_audit.comp_id
_pdbx_chem_comp_audit.action_type
_pdbx_chem_comp_audit.date
_pdbx_chem_comp_audit.processing_site
F2E  "Create component"  2018-05-17  EBI   
F2E  "Initial release"   2019-05-29  RCSB  
##
