data_JWF
# 
_chem_comp.id                                    JWF 
_chem_comp.name                                  "5-[4-(4-methylpiperazin-1-yl)phenylamino]-2-(4-chlorophenyl)-6-(1H-1,2,4-triazol-5-yl)-3(2H)-pyridazinone" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C23 H23 Cl N8 O" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2013-06-19 
_chem_comp.pdbx_modified_date                    2014-09-05 
_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                        462.935 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     JWF 
_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        4BTY 
_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 
JWF CAP  CAP  C  0 1 N N N 36.706 -59.330 12.213 -5.758 -1.397 1.090  CAP  JWF 1  
JWF CAN  CAN  C  0 1 N N N 38.014 -59.004 12.751 -7.178 -1.961 1.175  CAN  JWF 2  
JWF NBE  NBE  N  0 1 N N N 38.270 -59.926 13.900 -7.614 -2.388 -0.162 NBE  JWF 3  
JWF CAA  CAA  C  0 1 N N N 38.012 -59.179 15.166 -8.945 -3.006 -0.109 CAA  JWF 4  
JWF CAO  CAO  C  0 1 N N N 37.532 -61.232 13.927 -7.593 -1.261 -1.105 CAO  JWF 5  
JWF CAQ  CAQ  C  0 1 N N N 37.233 -61.761 12.493 -6.173 -0.697 -1.190 CAQ  JWF 6  
JWF NBF  NBF  N  0 1 N N N 36.808 -60.676 11.590 -5.737 -0.270 0.147  NBF  JWF 7  
JWF CAY  CAY  C  0 1 Y N N 36.584 -60.802 10.262 -4.468 0.319  0.097  CAY  JWF 8  
JWF CAI  CAI  C  0 1 Y N N 35.678 -59.941 9.662  -4.239 1.405  -0.738 CAI  JWF 9  
JWF CAG  CAG  C  0 1 Y N N 35.414 -59.987 8.300  -2.988 1.985  -0.788 CAG  JWF 10 
JWF CAH  CAH  C  0 1 Y N N 37.234 -61.709 9.420  -3.440 -0.179 0.886  CAH  JWF 11 
JWF CAF  CAF  C  0 1 Y N N 36.964 -61.758 8.037  -2.188 0.402  0.837  CAF  JWF 12 
JWF CAX  CAX  C  0 1 Y N N 36.058 -60.868 7.453  -1.958 1.484  -0.003 CAX  JWF 13 
JWF NAU  NAU  N  0 1 N N N 35.677 -60.839 6.154  -0.688 2.072  -0.053 NAU  JWF 14 
JWF CBA  CBA  C  0 1 N N N 36.407 -60.262 5.186  0.442  1.277  -0.057 CBA  JWF 15 
JWF CAM  CAM  C  0 1 N N N 37.486 -59.443 5.459  0.352  -0.104 -0.150 CAM  JWF 16 
JWF CBD  CBD  C  0 1 N N N 38.177 -58.875 4.398  1.548  -0.837 -0.147 CBD  JWF 17 
JWF OAB  OAB  O  0 1 N N N 39.132 -58.167 4.756  1.514  -2.055 -0.227 OAB  JWF 18 
JWF NBG  NBG  N  0 1 N N N 37.787 -59.144 3.091  2.730  -0.205 -0.057 NBG  JWF 19 
JWF CAZ  CAZ  C  0 1 Y N N 38.401 -58.628 1.993  3.900  -0.972 -0.058 CAZ  JWF 20 
JWF CAJ  CAJ  C  0 1 Y N N 37.668 -58.220 0.879  4.952  -0.637 -0.901 CAJ  JWF 21 
JWF CAD  CAD  C  0 1 Y N N 38.322 -57.677 -0.232 6.105  -1.396 -0.899 CAD  JWF 22 
JWF CAW  CAW  C  0 1 Y N N 39.718 -57.531 -0.258 6.214  -2.490 -0.059 CAW  JWF 23 
JWF CLAC CLAC CL 0 0 N N N 40.614 -56.832 -1.666 7.666  -3.442 -0.060 CLAC JWF 24 
JWF CAE  CAE  C  0 1 Y N N 40.439 -57.940 0.840  5.168  -2.826 0.782  CAE  JWF 25 
JWF CAK  CAK  C  0 1 Y N N 39.785 -58.478 1.936  4.014  -2.068 0.789  CAK  JWF 26 
JWF NAT  NAT  N  0 1 N N N 36.834 -59.856 2.875  2.834  1.070  0.029  NAT  JWF 27 
JWF CBC  CBC  C  0 1 N N N 36.070 -60.438 3.828  1.786  1.862  0.031  CBC  JWF 28 
JWF CBB  CBB  C  0 1 Y N N 35.098 -61.208 3.332  1.958  3.327  0.127  CBB  JWF 29 
JWF NAR  NAR  N  0 1 Y N N 34.927 -61.328 2.024  0.992  4.223  0.144  NAR  JWF 30 
JWF CAL  CAL  C  0 1 Y N N 33.935 -62.195 1.876  1.512  5.444  0.239  CAL  JWF 31 
JWF NAV  NAV  N  0 1 Y N N 33.564 -62.576 3.096  2.816  5.354  0.285  NAV  JWF 32 
JWF NAS  NAS  N  0 1 Y N N 34.233 -62.022 3.940  3.136  3.988  0.219  NAS  JWF 33 
JWF HAP1 HAP1 H  0 0 N N N 35.960 -59.345 13.021 -5.443 -1.052 2.075  HAP1 JWF 34 
JWF HAP2 HAP2 H  0 0 N N N 36.414 -58.586 11.457 -5.078 -2.174 0.742  HAP2 JWF 35 
JWF HAN1 HAN1 H  0 0 N N N 38.784 -59.145 11.978 -7.190 -2.815 1.852  HAN1 JWF 36 
JWF HAN2 HAN2 H  0 0 N N N 38.028 -57.960 13.097 -7.853 -1.191 1.549  HAN2 JWF 37 
JWF HAA1 HAA1 H  0 0 N N N 38.195 -59.840 16.026 -9.665 -2.285 0.279  HAA1 JWF 38 
JWF HAA2 HAA2 H  0 0 N N N 38.684 -58.310 15.222 -9.243 -3.313 -1.112 HAA2 JWF 39 
JWF HAA3 HAA3 H  0 0 N N N 36.967 -58.836 15.183 -8.916 -3.878 0.544  HAA3 JWF 40 
JWF HAO1 HAO1 H  0 0 N N N 38.144 -61.975 14.460 -7.907 -1.605 -2.090 HAO1 JWF 41 
JWF HAO2 HAO2 H  0 0 N N N 36.580 -61.091 14.460 -8.273 -0.484 -0.757 HAO2 JWF 42 
JWF HAQ1 HAQ1 H  0 0 N N N 38.143 -62.226 12.088 -5.497 -1.467 -1.564 HAQ1 JWF 43 
JWF HAQ2 HAQ2 H  0 0 N N N 36.431 -62.512 12.550 -6.161 0.157  -1.867 HAQ2 JWF 44 
JWF HAI  HAI  H  0 1 N N N 35.163 -59.214 10.272 -5.040 1.795  -1.349 HAI  JWF 45 
JWF HAH  HAH  H  0 1 N N N 37.961 -62.389 9.839  -3.619 -1.021 1.538  HAH  JWF 46 
JWF HAG  HAG  H  0 1 N N N 34.680 -59.311 7.888  -2.809 2.829  -1.438 HAG  JWF 47 
JWF HAF  HAF  H  0 1 N N N 37.463 -62.492 7.422  -1.389 0.015  1.451  HAF  JWF 48 
JWF HAU  HAU  H  0 1 N N N 34.809 -61.268 5.903  -0.602 3.038  -0.086 HAU  JWF 49 
JWF HAM  HAM  H  0 1 N N N 37.786 -59.249 6.478  -0.606 -0.597 -0.221 HAM  JWF 50 
JWF HAJ  HAJ  H  0 1 N N N 36.593 -58.323 0.874  4.867  0.217  -1.557 HAJ  JWF 51 
JWF HAK  HAK  H  0 1 N N N 40.374 -58.795 2.784  3.200  -2.328 1.449  HAK  JWF 52 
JWF HAD  HAD  H  0 1 N N N 37.741 -57.364 -1.087 6.923  -1.136 -1.555 HAD  JWF 53 
JWF HAE  HAE  H  0 1 N N N 41.514 -57.842 0.847  5.255  -3.681 1.437  HAE  JWF 54 
JWF HAS  HAS  H  0 1 N N N 34.151 -62.153 4.928  4.023  3.596  0.234  HAS  JWF 55 
JWF HAL  HAL  H  0 1 N N N 33.508 -62.529 0.942  0.947  6.363  0.273  HAL  JWF 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 
JWF CAP CAN  SING N N 1  
JWF CAP NBF  SING N N 2  
JWF CAN NBE  SING N N 3  
JWF NBE CAA  SING N N 4  
JWF NBE CAO  SING N N 5  
JWF CAO CAQ  SING N N 6  
JWF CAQ NBF  SING N N 7  
JWF NBF CAY  SING N N 8  
JWF CAY CAI  SING Y N 9  
JWF CAY CAH  DOUB Y N 10 
JWF CAI CAG  DOUB Y N 11 
JWF CAG CAX  SING Y N 12 
JWF CAH CAF  SING Y N 13 
JWF CAF CAX  DOUB Y N 14 
JWF CAX NAU  SING N N 15 
JWF NAU CBA  SING N N 16 
JWF CBA CAM  DOUB N N 17 
JWF CBA CBC  SING N N 18 
JWF CAM CBD  SING N N 19 
JWF CBD OAB  DOUB N N 20 
JWF CBD NBG  SING N N 21 
JWF NBG CAZ  SING N N 22 
JWF NBG NAT  SING N N 23 
JWF CAZ CAJ  SING Y N 24 
JWF CAZ CAK  DOUB Y N 25 
JWF CAJ CAD  DOUB Y N 26 
JWF CAD CAW  SING Y N 27 
JWF CAW CLAC SING N N 28 
JWF CAW CAE  DOUB Y N 29 
JWF CAE CAK  SING Y N 30 
JWF NAT CBC  DOUB N N 31 
JWF CBC CBB  SING N N 32 
JWF CBB NAR  DOUB Y N 33 
JWF CBB NAS  SING Y N 34 
JWF NAR CAL  SING Y N 35 
JWF CAL NAV  DOUB Y N 36 
JWF NAV NAS  SING Y N 37 
JWF CAP HAP1 SING N N 38 
JWF CAP HAP2 SING N N 39 
JWF CAN HAN1 SING N N 40 
JWF CAN HAN2 SING N N 41 
JWF CAA HAA1 SING N N 42 
JWF CAA HAA2 SING N N 43 
JWF CAA HAA3 SING N N 44 
JWF CAO HAO1 SING N N 45 
JWF CAO HAO2 SING N N 46 
JWF CAQ HAQ1 SING N N 47 
JWF CAQ HAQ2 SING N N 48 
JWF CAI HAI  SING N N 49 
JWF CAH HAH  SING N N 50 
JWF CAG HAG  SING N N 51 
JWF CAF HAF  SING N N 52 
JWF NAU HAU  SING N N 53 
JWF CAM HAM  SING N N 54 
JWF CAJ HAJ  SING N N 55 
JWF CAK HAK  SING N N 56 
JWF CAD HAD  SING N N 57 
JWF CAE HAE  SING N N 58 
JWF NAS HAS  SING N N 59 
JWF CAL HAL  SING N N 60 
# 
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 
JWF SMILES           ACDLabs              12.01 "Clc5ccc(N4N=C(c1ncnn1)C(Nc3ccc(N2CCN(C)CC2)cc3)=CC4=O)cc5"                                                                                                              
JWF InChI            InChI                1.03  "InChI=1S/C23H23ClN8O/c1-30-10-12-31(13-11-30)18-8-4-17(5-9-18)27-20-14-21(33)32(19-6-2-16(24)3-7-19)29-22(20)23-25-15-26-28-23/h2-9,14-15,27H,10-13H2,1H3,(H,25,26,28)" 
JWF InChIKey         InChI                1.03  QFOJWYRWOUEPJP-UHFFFAOYSA-N                                                                                                                                              
JWF SMILES_CANONICAL CACTVS               3.385 "CN1CCN(CC1)c2ccc(NC3=CC(=O)N(N=C3c4[nH]ncn4)c5ccc(Cl)cc5)cc2"                                                                                                           
JWF SMILES           CACTVS               3.385 "CN1CCN(CC1)c2ccc(NC3=CC(=O)N(N=C3c4[nH]ncn4)c5ccc(Cl)cc5)cc2"                                                                                                           
JWF SMILES_CANONICAL "OpenEye OEToolkits" 1.9.2 "CN1CCN(CC1)c2ccc(cc2)NC3=CC(=O)N(N=C3c4[nH]ncn4)c5ccc(cc5)Cl"                                                                                                           
JWF SMILES           "OpenEye OEToolkits" 1.9.2 "CN1CCN(CC1)c2ccc(cc2)NC3=CC(=O)N(N=C3c4[nH]ncn4)c5ccc(cc5)Cl"                                                                                                           
# 
loop_
_pdbx_chem_comp_identifier.comp_id 
_pdbx_chem_comp_identifier.type 
_pdbx_chem_comp_identifier.program 
_pdbx_chem_comp_identifier.program_version 
_pdbx_chem_comp_identifier.identifier 
JWF "SYSTEMATIC NAME" ACDLabs              12.01 "2-(4-chlorophenyl)-5-{[4-(4-methylpiperazin-1-yl)phenyl]amino}-6-(1H-1,2,4-triazol-5-yl)pyridazin-3(2H)-one" 
JWF "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.9.2 "2-(4-chlorophenyl)-5-[[4-(4-methylpiperazin-1-yl)phenyl]amino]-6-(1H-1,2,4-triazol-5-yl)pyridazin-3-one"     
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
JWF "Create component"  2013-06-19 EBI  
JWF "Modify name"       2013-08-28 EBI  
JWF "Initial release"   2013-12-18 RCSB 
JWF "Modify descriptor" 2014-09-05 RCSB 
# 
