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 #