data_BFF
#

_chem_comp.id                                   BFF
_chem_comp.name                                 "3-[(4-bromo-2,6-difluorobenzyl)oxy]-5-{[(4-pyrrolidin-1-ylbutyl)carbamoyl]amino}isothiazole-4-carboxamide"
_chem_comp.type                                 NON-POLYMER
_chem_comp.pdbx_type                            HETAIN
_chem_comp.formula                              "C20 H24 Br F2 N5 O3 S"
_chem_comp.mon_nstd_parent_comp_id              ?
_chem_comp.pdbx_synonyms                        "3-(4-bromo-2,6-difluorobenzyloxy)-5-(3-(4-(pyrrolidin-1-yl)butyl)ureido)isothiazole-4-carboxamide"
_chem_comp.pdbx_formal_charge                   0
_chem_comp.pdbx_initial_date                    2010-01-16
_chem_comp.pdbx_modified_date                   2021-03-13
_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                       532.402
_chem_comp.one_letter_code                      ?
_chem_comp.three_letter_code                    BFF
_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       3L8S
_chem_comp.pdbx_subcomponent_list               ?
_chem_comp.pdbx_processing_site                 RCSB
#   #
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
BFF  NAA   NAA   N   0  1  N  N  N  21.014   0.476  -24.522    0.564  -2.318  -1.195  NAA   BFF   1  
BFF  OAB   OAB   O   0  1  N  N  N  21.743   2.214  -25.739    0.597  -2.348   1.027  OAB   BFF   2  
BFF  OAC   OAC   O   0  1  N  N  N  22.045   6.606  -23.377   -3.472   1.443   0.214  OAC   BFF   3  
BFF  FAD   FAD   F   0  1  N  N  N  25.430  -0.960  -21.241    4.815   0.976  -2.345  FAD   BFF   4  
BFF  FAE   FAE   F   0  1  N  N  N  20.817  -1.758  -20.102    4.910   0.780   2.388  FAE   BFF   5  
BFF  BRAF  BRAF  BR  0  0  N  N  N  24.019  -5.824  -21.203    9.170  -0.844  -0.136  BRAF  BFF   6  
BFF  CAG   CAG   C   0  1  Y  N  N  24.616  -3.120  -21.168    6.750   0.163  -1.245  CAG   BFF   7  
BFF  CAH   CAH   C   0  1  Y  N  N  22.311  -3.577  -20.580    6.798   0.065   1.148  CAH   BFF   8  
BFF  CAI   CAI   C   0  1  N  N  N  20.058   8.642  -24.753   -7.059  -0.728   0.197  CAI   BFF   9  
BFF  CAJ   CAJ   C   0  1  N  N  N  18.594   8.201  -25.046   -8.387   0.028   0.256  CAJ   BFF  10  
BFF  CAK   CAK   C   0  1  N  N  N  17.138   3.859  -23.963  -13.182  -0.368   0.033  CAK   BFF  11  
BFF  CAL   CAL   C   0  1  N  N  N  18.298   3.916  -22.980  -12.629   0.393  -1.194  CAL   BFF  12  
BFF  CAM   CAM   C   0  1  N  N  N  21.123   8.013  -25.697   -5.901   0.272   0.215  CAM   BFF  13  
BFF  CAN   CAN   C   0  1  N  N  N  17.880   7.505  -23.864   -9.545  -0.972   0.238  CAN   BFF  14  
BFF  CAO   CAO   C   0  1  N  N  N  16.816   5.334  -24.264  -11.955  -1.178   0.520  CAO   BFF  15  
BFF  CAP   CAP   C   0  1  N  N  N  18.443   5.419  -22.693  -11.103   0.429  -0.991  CAP   BFF  16  
BFF  CAQ   CAQ   C   0  1  N  N  N  22.884   0.027  -20.569    3.448   1.444   0.073  CAQ   BFF  17  
BFF  NAR   NAR   N   0  1  Y  N  N  22.521   2.794  -21.108    0.804   1.943   0.148  NAR   BFF  18  
BFF  NAS   NAS   N   0  1  N  N  N  21.184   6.551  -25.475   -4.629  -0.452   0.159  NAS   BFF  19  
BFF  NAT   NAT   N   0  1  N  N  N  21.519   4.626  -24.333   -2.295  -0.438   0.112  NAT   BFF  20  
BFF  OAU   OAU   O   0  1  N  N  N  22.438   0.534  -21.879    2.505   0.371   0.048  OAU   BFF  21  
BFF  SAV   SAV   S   0  1  Y  N  N  22.246   4.305  -21.738   -0.889   1.966   0.183  SAV   BFF  22  
BFF  CAW   CAW   C   0  1  N  N  N  21.581   1.675  -24.648    0.461  -1.706   0.002  CAW   BFF  23  
BFF  CAX   CAX   C   0  1  N  N  N  21.610   5.964  -24.341   -3.466   0.228   0.163  CAX   BFF  24  
BFF  CAY   CAY   C   0  1  Y  N  N  23.588  -4.006  -20.945    7.416  -0.142  -0.072  CAY   BFF  25  
BFF  CAZ   CAZ   C   0  1  Y  N  N  24.384  -1.775  -21.024    5.465   0.677  -1.199  CAZ   BFF  26  
BFF  CBA   CBA   C   0  1  Y  N  N  22.059  -2.209  -20.440    5.513   0.578   1.196  CBA   BFF  27  
BFF  CBB   CBB   C   0  1  Y  N  N  22.301   1.888  -22.087    1.189   0.705   0.088  CBB   BFF  28  
BFF  CBC   CBC   C   0  1  Y  N  N  23.119  -1.317  -20.648    4.847   0.884   0.022  CBC   BFF  29  
BFF  CBD   CBD   C   0  1  Y  N  N  21.862   3.833  -23.307   -1.099   0.261   0.116  CBD   BFF  30  
BFF  CBE   CBE   C   0  1  Y  N  N  21.919   2.441  -23.341    0.185  -0.267   0.068  CBE   BFF  31  
BFF  NBF   NBF   N   0  1  N  N  N  18.062   6.040  -23.968  -10.821  -0.246   0.294  NBF   BFF  32  
BFF  HNAA  HNAA  H   0  0  N  N  N  20.703  -0.018  -25.334    0.747  -3.270  -1.239  HNAA  BFF  33  
BFF  HNAB  HNAB  H   0  0  N  N  N  20.900   0.070  -23.615    0.452  -1.808  -2.012  HNAB  BFF  34  
BFF  HAG   HAG   H   0  1  N  N  N  25.594  -3.478  -21.453    7.234   0.006  -2.197  HAG   BFF  35  
BFF  HAH   HAH   H   0  1  N  N  N  21.524  -4.296  -20.407    7.318  -0.175   2.064  HAH   BFF  36  
BFF  HAI   HAI   H   0  1  N  N  N  20.301   8.341  -23.723   -6.980  -1.391   1.059  HAI   BFF  37  
BFF  HAIA  HAIA  H   0  0  N  N  N  20.110   9.735  -24.868   -7.016  -1.317  -0.719  HAIA  BFF  38  
BFF  HAJ   HAJ   H   0  1  N  N  N  18.017   9.102  -25.303   -8.430   0.617   1.172  HAJ   BFF  39  
BFF  HAJA  HAJA  H   0  0  N  N  N  18.619   7.493  -25.887   -8.467   0.691  -0.606  HAJA  BFF  40  
BFF  HAK   HAK   H   0  1  N  N  N  16.270   3.344  -23.524  -13.514   0.330   0.802  HAK   BFF  41  
BFF  HAKA  HAKA  H   0  0  N  N  N  17.420   3.319  -24.879  -13.995  -1.033  -0.260  HAKA  BFF  42  
BFF  HAL   HAL   H   0  1  N  N  N  18.080   3.348  -22.064  -12.876  -0.140  -2.113  HAL   BFF  43  
BFF  HALA  HALA  H   0  0  N  N  N  19.217   3.496  -23.414  -13.031   1.405  -1.225  HALA  BFF  44  
BFF  HAM   HAM   H   0  1  N  N  N  20.848   8.213  -26.743   -5.980   0.935  -0.647  HAM   BFF  45  
BFF  HAMA  HAMA  H   0  0  N  N  N  22.107   8.456  -25.485   -5.944   0.861   1.131  HAMA  BFF  46  
BFF  HAN   HAN   H   0  1  N  N  N  18.310   7.861  -22.916   -9.502  -1.561  -0.678  HAN   BFF  47  
BFF  HANA  HANA  H   0  0  N  N  N  16.807   7.743  -23.893   -9.466  -1.635   1.100  HANA  BFF  48  
BFF  HAO   HAO   H   0  1  N  N  N  16.519   5.472  -25.314  -12.049  -1.420   1.579  HAO   BFF  49  
BFF  HAOA  HAOA  H   0  0  N  N  N  15.991   5.699  -23.634  -11.832  -2.084  -0.073  HAOA  BFF  50  
BFF  HAP   HAP   H   0  1  N  N  N  17.785   5.741  -21.872  -10.607  -0.099  -1.805  HAP   BFF  51  
BFF  HAPA  HAPA  H   0  0  N  N  N  19.472   5.680  -22.406  -10.758   1.463  -0.955  HAPA  BFF  52  
BFF  HAQ   HAQ   H   0  1  N  N  N  23.810   0.542  -20.275    3.284   2.092  -0.787  HAQ   BFF  53  
BFF  HAQA  HAQA  H   0  0  N  N  N  22.102   0.217  -19.819    3.320   2.018   0.991  HAQA  BFF  54  
BFF  HNAS  HNAS  H   0  0  N  N  N  20.887   5.956  -26.222   -4.624  -1.421   0.119  HNAS  BFF  55  
BFF  HNAT  HNAT  H   0  0  N  N  N  21.167   4.184  -25.158   -2.290  -1.408   0.072  HNAT  BFF  56  
#   #
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
BFF  CAW   NAA   SING  N  N   1  
BFF  NAA   HNAA  SING  N  N   2  
BFF  NAA   HNAB  SING  N  N   3  
BFF  OAB   CAW   DOUB  N  N   4  
BFF  CAX   OAC   DOUB  N  N   5  
BFF  FAD   CAZ   SING  N  N   6  
BFF  CBA   FAE   SING  N  N   7  
BFF  BRAF  CAY   SING  N  N   8  
BFF  CAG   CAZ   DOUB  Y  N   9  
BFF  CAG   CAY   SING  Y  N  10  
BFF  CAG   HAG   SING  N  N  11  
BFF  CAY   CAH   DOUB  Y  N  12  
BFF  CAH   CBA   SING  Y  N  13  
BFF  CAH   HAH   SING  N  N  14  
BFF  CAM   CAI   SING  N  N  15  
BFF  CAJ   CAI   SING  N  N  16  
BFF  CAI   HAI   SING  N  N  17  
BFF  CAI   HAIA  SING  N  N  18  
BFF  CAJ   CAN   SING  N  N  19  
BFF  CAJ   HAJ   SING  N  N  20  
BFF  CAJ   HAJA  SING  N  N  21  
BFF  CAO   CAK   SING  N  N  22  
BFF  CAK   CAL   SING  N  N  23  
BFF  CAK   HAK   SING  N  N  24  
BFF  CAK   HAKA  SING  N  N  25  
BFF  CAL   CAP   SING  N  N  26  
BFF  CAL   HAL   SING  N  N  27  
BFF  CAL   HALA  SING  N  N  28  
BFF  CAM   NAS   SING  N  N  29  
BFF  CAM   HAM   SING  N  N  30  
BFF  CAM   HAMA  SING  N  N  31  
BFF  NBF   CAN   SING  N  N  32  
BFF  CAN   HAN   SING  N  N  33  
BFF  CAN   HANA  SING  N  N  34  
BFF  CAO   NBF   SING  N  N  35  
BFF  CAO   HAO   SING  N  N  36  
BFF  CAO   HAOA  SING  N  N  37  
BFF  NBF   CAP   SING  N  N  38  
BFF  CAP   HAP   SING  N  N  39  
BFF  CAP   HAPA  SING  N  N  40  
BFF  OAU   CAQ   SING  N  N  41  
BFF  CBC   CAQ   SING  N  N  42  
BFF  CAQ   HAQ   SING  N  N  43  
BFF  CAQ   HAQA  SING  N  N  44  
BFF  CBB   NAR   DOUB  Y  N  45  
BFF  SAV   NAR   SING  Y  N  46  
BFF  NAS   CAX   SING  N  N  47  
BFF  NAS   HNAS  SING  N  N  48  
BFF  CAX   NAT   SING  N  N  49  
BFF  NAT   CBD   SING  N  N  50  
BFF  NAT   HNAT  SING  N  N  51  
BFF  CBB   OAU   SING  N  N  52  
BFF  CBD   SAV   SING  Y  N  53  
BFF  CAW   CBE   SING  N  N  54  
BFF  CAZ   CBC   SING  Y  N  55  
BFF  CBC   CBA   DOUB  Y  N  56  
BFF  CBE   CBB   SING  Y  N  57  
BFF  CBE   CBD   DOUB  Y  N  58  
#   #
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
BFF  SMILES_CANONICAL  CACTVS                3.352  "NC(=O)c1c(NC(=O)NCCCCN2CCCC2)snc1OCc3c(F)cc(Br)cc3F"  
BFF  SMILES            CACTVS                3.352  "NC(=O)c1c(NC(=O)NCCCCN2CCCC2)snc1OCc3c(F)cc(Br)cc3F"  
BFF  SMILES_CANONICAL  "OpenEye OEToolkits"  1.7.0  "c1c(cc(c(c1F)COc2c(c(sn2)NC(=O)NCCCCN3CCCC3)C(=O)N)F)Br"  
BFF  SMILES            "OpenEye OEToolkits"  1.7.0  "c1c(cc(c(c1F)COc2c(c(sn2)NC(=O)NCCCCN3CCCC3)C(=O)N)F)Br"  
BFF  InChI             InChI                 1.03   "InChI=1S/C20H24BrF2N5O3S/c21-12-9-14(22)13(15(23)10-12)11-31-18-16(17(24)29)19(32-27-18)26-20(30)25-5-1-2-6-28-7-3-4-8-28/h9-10H,1-8,11H2,(H2,24,29)(H2,25,26,30)"  
BFF  InChIKey          InChI                 1.03   HXHAJRMTJXHJJZ-UHFFFAOYSA-N  
#
_pdbx_chem_comp_identifier.comp_id          BFF
_pdbx_chem_comp_identifier.type             "SYSTEMATIC NAME"
_pdbx_chem_comp_identifier.program          "OpenEye OEToolkits"
_pdbx_chem_comp_identifier.program_version  1.6.1
_pdbx_chem_comp_identifier.identifier       "3-[(4-bromo-2,6-difluoro-phenyl)methoxy]-5-(4-pyrrolidin-1-ylbutylcarbamoylamino)-1,2-thiazole-4-carboxamide"
#   #
loop_
_pdbx_chem_comp_audit.comp_id
_pdbx_chem_comp_audit.action_type
_pdbx_chem_comp_audit.date
_pdbx_chem_comp_audit.processing_site
BFF  "Create component"      2010-01-16  RCSB  
BFF  "Modify aromatic_flag"  2011-06-04  RCSB  
BFF  "Modify descriptor"     2011-06-04  RCSB  
BFF  "Modify synonyms"       2021-03-13  RCSB  
#
_pdbx_chem_comp_synonyms.ordinal     1
_pdbx_chem_comp_synonyms.comp_id     BFF
_pdbx_chem_comp_synonyms.name        "3-(4-bromo-2,6-difluorobenzyloxy)-5-(3-(4-(pyrrolidin-1-yl)butyl)ureido)isothiazole-4-carboxamide"
_pdbx_chem_comp_synonyms.provenance  PDB
_pdbx_chem_comp_synonyms.type        ?
##
