data_JCJ
# 
_chem_comp.id                                    JCJ 
_chem_comp.name                                  "3-[1-(3-bromophenyl)-1H-pyrazol-5-yl]-1-(pyridin-4-yl)pyridazin-4(1H)-one" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C18 H12 Br N5 O" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2022-02-01 
_chem_comp.pdbx_modified_date                    2022-10-07 
_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                        394.225 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     JCJ 
_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        5SHB 
_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 
JCJ N3   N1  N  0 1 N N N 14.535 37.978 -14.338 0.514  1.362  -0.350 N3   JCJ 1  
JCJ C7   C1  C  0 1 N N N 13.572 35.770 -14.211 1.887  2.291  1.385  C7   JCJ 2  
JCJ C8   C2  C  0 1 N N N 12.796 36.210 -13.096 0.774  3.059  1.804  C8   JCJ 3  
JCJ C10  C3  C  0 1 N N N 12.955 37.506 -12.683 -0.386 2.920  1.114  C10  JCJ 4  
JCJ C13  C4  C  0 1 Y N N 13.973 39.679 -12.901 -1.689 1.972  -0.612 C13  JCJ 5  
JCJ C17  C5  C  0 1 Y N N 18.353 40.155 -15.540 -0.519 -2.227 0.187  C17  JCJ 6  
JCJ C21  C6  C  0 1 Y N N 17.761 37.710 -14.320 1.310  -2.303 -1.891 C21  JCJ 7  
JCJ C22  C7  C  0 1 Y N N 13.080 41.639 -11.845 -4.014 2.491  -0.826 C22  JCJ 8  
JCJ C24  C8  C  0 1 Y N N 18.531 38.676 -13.664 0.158  -3.062 -1.956 C24  JCJ 9  
JCJ C1   C9  C  0 1 N N N 14.487 36.757 -14.819 1.694  1.400  0.229  C1   JCJ 10 
JCJ C2   C10 C  0 1 Y N N 15.322 36.458 -15.995 2.805  0.565  -0.271 C2   JCJ 11 
JCJ N4   N2  N  0 1 Y N N 16.520 37.034 -16.312 2.714  -0.723 -0.720 N4   JCJ 12 
JCJ N5   N3  N  0 1 N N N 13.831 38.341 -13.320 -0.470 2.074  0.062  N5   JCJ 13 
JCJ N6   N4  N  0 1 Y N N 16.942 36.483 -17.521 3.998  -1.134 -1.099 N6   JCJ 14 
JCJ C9   C11 C  0 1 Y N N 17.272 37.986 -15.594 1.546  -1.493 -0.789 C9   JCJ 15 
JCJ C11  C12 C  0 1 Y N N 15.009 35.578 -16.997 4.126  0.939  -0.379 C11  JCJ 16 
JCJ C12  C13 C  0 1 Y N N 17.584 39.199 -16.188 0.630  -1.462 0.255  C12  JCJ 17 
JCJ C14  C14 C  0 1 Y N N 16.043 35.618 -17.932 4.833  -0.148 -0.893 C14  JCJ 18 
JCJ O15  O1  O  0 1 N N N 13.476 34.628 -14.641 2.964  2.365  1.959  O15  JCJ 19 
JCJ N16  N5  N  0 1 Y N N 14.195 42.303 -12.115 -4.075 1.782  -1.936 N16  JCJ 20 
JCJ C18  C15 C  0 1 Y N N 12.935 40.320 -12.220 -2.829 2.612  -0.128 C18  JCJ 21 
JCJ C19  C16 C  0 1 Y N N 15.141 40.413 -13.181 -1.797 1.233  -1.789 C19  JCJ 22 
JCJ BR20 BR1 BR 0 0 N N N 18.741 41.794 -16.461 -1.771 -2.179 1.603  BR20 JCJ 23 
JCJ C23  C17 C  0 1 Y N N 15.212 41.727 -12.757 -3.019 1.162  -2.427 C23  JCJ 24 
JCJ C25  C18 C  0 1 Y N N 18.823 39.895 -14.264 -0.756 -3.025 -0.919 C25  JCJ 25 
JCJ H1   H1  H  0 1 N N N 12.108 35.544 -12.596 0.845  3.732  2.645  H1   JCJ 26 
JCJ H2   H2  H  0 1 N N N 12.382 37.873 -11.844 -1.254 3.491  1.409  H2   JCJ 27 
JCJ H3   H3  H  0 1 N N N 17.549 36.764 -13.845 2.023  -2.333 -2.702 H3   JCJ 28 
JCJ H4   H4  H  0 1 N N N 12.275 42.137 -11.325 -4.902 2.984  -0.458 H4   JCJ 29 
JCJ H5   H5  H  0 1 N N N 18.906 38.471 -12.672 -0.026 -3.692 -2.814 H5   JCJ 30 
JCJ H6   H6  H  0 1 N N N 14.122 34.964 -17.053 4.540  1.900  -0.112 H6   JCJ 31 
JCJ H7   H7  H  0 1 N N N 17.218 39.406 -17.183 0.814  -0.839 1.118  H7   JCJ 32 
JCJ H8   H8  H  0 1 N N N 16.096 35.036 -18.840 5.895  -0.170 -1.092 H8   JCJ 33 
JCJ H9   H9  H  0 1 N N N 12.025 39.786 -11.989 -2.786 3.194  0.781  H9   JCJ 34 
JCJ H10  H10 H  0 1 N N N 15.963 39.960 -13.715 -0.936 0.723  -2.196 H10  JCJ 35 
JCJ H11  H11 H  0 1 N N N 16.108 42.298 -12.949 -3.111 0.591  -3.339 H11  JCJ 36 
JCJ H12  H12 H  0 1 N N N 19.411 40.633 -13.739 -1.656 -3.619 -0.972 H12  JCJ 37 
# 
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 
JCJ C1  C2   SING N N 1  
JCJ C1  N3   DOUB N N 2  
JCJ C1  C7   SING N N 3  
JCJ C2  N4   SING Y N 4  
JCJ C2  C11  DOUB Y N 5  
JCJ N3  N5   SING N N 6  
JCJ N4  N6   SING Y N 7  
JCJ N4  C9   SING N N 8  
JCJ N5  C13  SING N N 9  
JCJ N5  C10  SING N N 10 
JCJ N6  C14  DOUB Y N 11 
JCJ C7  O15  DOUB N N 12 
JCJ C7  C8   SING N N 13 
JCJ C8  C10  DOUB N N 14 
JCJ C9  C21  DOUB Y N 15 
JCJ C9  C12  SING Y N 16 
JCJ C11 C14  SING Y N 17 
JCJ C12 C17  DOUB Y N 18 
JCJ C13 C19  DOUB Y N 19 
JCJ C13 C18  SING Y N 20 
JCJ N16 C23  DOUB Y N 21 
JCJ N16 C22  SING Y N 22 
JCJ C17 C25  SING Y N 23 
JCJ C17 BR20 SING N N 24 
JCJ C18 C22  DOUB Y N 25 
JCJ C19 C23  SING Y N 26 
JCJ C21 C24  SING Y N 27 
JCJ C24 C25  DOUB Y N 28 
JCJ C8  H1   SING N N 29 
JCJ C10 H2   SING N N 30 
JCJ C21 H3   SING N N 31 
JCJ C22 H4   SING N N 32 
JCJ C24 H5   SING N N 33 
JCJ C11 H6   SING N N 34 
JCJ C12 H7   SING N N 35 
JCJ C14 H8   SING N N 36 
JCJ C18 H9   SING N N 37 
JCJ C19 H10  SING N N 38 
JCJ C23 H11  SING N N 39 
JCJ C25 H12  SING N N 40 
# 
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 
JCJ SMILES           ACDLabs              12.01 "O=C1C=CN(N=C1c1ccnn1c1cc(Br)ccc1)c1ccncc1"                                                                  
JCJ InChI            InChI                1.03  "InChI=1S/C18H12BrN5O/c19-13-2-1-3-15(12-13)24-16(6-10-21-24)18-17(25)7-11-23(22-18)14-4-8-20-9-5-14/h1-12H" 
JCJ InChIKey         InChI                1.03  YVZCBIBNWBUADR-UHFFFAOYSA-N                                                                                  
JCJ SMILES_CANONICAL CACTVS               3.385 "Brc1cccc(c1)n2nccc2C3=NN(C=CC3=O)c4ccncc4"                                                                  
JCJ SMILES           CACTVS               3.385 "Brc1cccc(c1)n2nccc2C3=NN(C=CC3=O)c4ccncc4"                                                                  
JCJ SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "c1cc(cc(c1)Br)n2c(ccn2)C3=NN(C=CC3=O)c4ccncc4"                                                              
JCJ SMILES           "OpenEye OEToolkits" 2.0.7 "c1cc(cc(c1)Br)n2c(ccn2)C3=NN(C=CC3=O)c4ccncc4"                                                              
# 
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 
JCJ "SYSTEMATIC NAME" ACDLabs              12.01 "3-[1-(3-bromophenyl)-1H-pyrazol-5-yl]-1-(pyridin-4-yl)pyridazin-4(1H)-one" 
JCJ "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "3-[2-(3-bromophenyl)pyrazol-3-yl]-1-pyridin-4-yl-pyridazin-4-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 
JCJ "Create component" 2022-02-01 RCSB 
JCJ "Initial release"  2022-10-12 RCSB 
# 
