data_P3U # _chem_comp.id P3U _chem_comp.name "2,6-DICHLORO-4-(2-PIPERAZIN-1-YLPYRIDIN-4-YL)-N-(1,5-DIMETHYL,3-ISOBUTYL-1H-PYRAZOL-4-YL)BENZENESULFONAMIDE" _chem_comp.type non-polymer _chem_comp.pdbx_type HETAIN _chem_comp.formula "C24 H30 Cl2 N6 O2 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2013-10-09 _chem_comp.pdbx_modified_date 2014-09-12 _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 537.505 _chem_comp.one_letter_code ? _chem_comp.three_letter_code P3U _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 4CAW _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 P3U CAP CAP C 0 1 N N N -10.530 8.388 -18.046 -7.409 -0.643 0.513 CAP P3U 1 P3U CAN CAN C 0 1 N N N -10.177 7.444 -19.208 -8.245 -1.910 0.319 CAN P3U 2 P3U NAU NAU N 0 1 N N N -8.786 6.957 -19.072 -8.170 -2.332 -1.086 NAU P3U 3 P3U CAO CAO C 0 1 N N N -8.497 6.340 -17.757 -6.780 -2.601 -1.479 CAO P3U 4 P3U CAQ CAQ C 0 1 N N N -8.880 7.293 -16.614 -5.944 -1.334 -1.285 CAQ P3U 5 P3U NBG NBG N 0 1 N N N -10.314 7.676 -16.758 -6.019 -0.911 0.120 NBG P3U 6 P3U CBB CBB C 0 1 Y N N -10.813 8.411 -15.655 -5.213 0.198 0.351 CBB P3U 7 P3U CAM CAM C 0 1 Y N N -10.103 8.487 -14.451 -3.859 0.140 0.042 CAM P3U 8 P3U NAS NAS N 0 1 Y N N -12.006 9.031 -15.758 -5.744 1.300 0.858 NAS P3U 9 P3U CAI CAI C 0 1 Y N N -12.520 9.737 -14.758 -5.021 2.378 1.094 CAI P3U 10 P3U CAJ CAJ C 0 1 Y N N -11.852 9.848 -13.540 -3.670 2.401 0.820 CAJ P3U 11 P3U CAY CAY C 0 1 Y N N -10.620 9.214 -13.377 -3.065 1.261 0.279 CAY P3U 12 P3U CAZ CAZ C 0 1 Y N N -9.921 9.307 -12.167 -1.614 1.246 -0.034 CAZ P3U 13 P3U CAL CAL C 0 1 Y N N -8.576 8.946 -12.101 -0.835 2.375 0.208 CAL P3U 14 P3U CAX CAX C 0 1 Y N N -7.865 9.036 -10.905 0.515 2.355 -0.084 CAX P3U 15 P3U CLH CLH CL 0 0 N N N -6.196 8.567 -10.916 1.488 3.761 0.218 CLH P3U 16 P3U CAK CAK C 0 1 Y N N -10.556 9.760 -11.012 -1.026 0.100 -0.567 CAK P3U 17 P3U CAW CAW C 0 1 Y N N -9.862 9.853 -9.808 0.324 0.091 -0.857 CAW P3U 18 P3U CLG CLG CL 0 0 N N N -10.723 10.426 -8.416 1.058 -1.335 -1.521 CLG P3U 19 P3U CBE CBE C 0 1 Y N N -8.507 9.485 -9.742 1.094 1.217 -0.618 CBE P3U 20 P3U SBI SBI S 0 1 N N N -7.613 9.643 -8.213 2.816 1.199 -0.990 SBI P3U 21 P3U OAE OAE O 0 1 N N N -8.454 9.202 -7.046 3.020 0.118 -1.890 OAE P3U 22 P3U OAF OAF O 0 1 N N N -6.344 8.844 -8.235 3.175 2.540 -1.291 OAF P3U 23 P3U NAV NAV N 0 1 N N N -7.225 11.224 -8.043 3.615 0.802 0.405 NAV P3U 24 P3U CBD CBD C 0 1 Y N N -6.697 11.923 -9.058 3.468 -0.484 0.960 CBD P3U 25 P3U CBA CBA C 0 1 Y N N -7.355 12.701 -9.992 2.816 -0.788 2.110 CBA P3U 26 P3U CAA CAA C 0 1 N N N -8.857 12.949 -10.098 2.120 0.188 3.024 CAA P3U 27 P3U NBH NBH N 0 1 Y N N -6.429 13.201 -10.804 2.904 -2.133 2.289 NBH P3U 28 P3U CAD CAD C 0 1 N N N -6.696 14.095 -11.961 2.339 -2.894 3.405 CAD P3U 29 P3U NAT NAT N 0 1 Y N N -5.299 12.823 -10.477 3.632 -2.661 1.214 NAT P3U 30 P3U CBC CBC C 0 1 Y N N -5.357 12.026 -9.400 3.964 -1.678 0.418 CBC P3U 31 P3U CAR CAR C 0 1 N N N -4.156 11.370 -8.712 4.749 -1.806 -0.862 CAR P3U 32 P3U CBF CBF C 0 1 N N N -3.652 12.199 -7.531 6.244 -1.847 -0.542 CBF P3U 33 P3U CAC CAC C 0 1 N N N -2.711 11.368 -6.661 7.035 -2.102 -1.827 CAC P3U 34 P3U CAB CAB C 0 1 N N N -2.953 13.480 -7.989 6.672 -0.508 0.063 CAB P3U 35 P3U HAP1 HAP1 H 0 0 N N N -9.886 9.279 -18.087 -7.813 0.158 -0.105 HAP1 P3U 36 P3U HAP2 HAP2 H 0 0 N N N -11.584 8.693 -18.126 -7.439 -0.344 1.561 HAP2 P3U 37 P3U HAN1 HAN1 H 0 0 N N N -10.864 6.585 -19.199 -7.857 -2.703 0.958 HAN1 P3U 38 P3U HAN2 HAN2 H 0 0 N N N -10.280 7.986 -20.160 -9.283 -1.705 0.583 HAN2 P3U 39 P3U HAU HAU H 0 1 N N N -8.619 6.275 -19.784 -8.755 -3.137 -1.254 HAU P3U 40 P3U HAO1 HAO1 H 0 0 N N N -9.075 5.409 -17.660 -6.375 -3.402 -0.861 HAO1 P3U 41 P3U HAO2 HAO2 H 0 0 N N N -7.423 6.113 -17.693 -6.749 -2.900 -2.527 HAO2 P3U 42 P3U HAQ1 HAQ1 H 0 0 N N N -8.728 6.789 -15.648 -4.906 -1.539 -1.549 HAQ1 P3U 43 P3U HAQ2 HAQ2 H 0 0 N N N -8.252 8.195 -16.660 -6.332 -0.541 -1.924 HAQ2 P3U 44 P3U HAM HAM H 0 1 N N N -9.153 7.982 -14.353 -3.430 -0.759 -0.374 HAM P3U 45 P3U HAI HAI H 0 1 N N N -13.470 10.233 -14.890 -5.494 3.257 1.508 HAI P3U 46 P3U HAJ HAJ H 0 1 N N N -12.283 10.419 -12.731 -3.087 3.289 1.016 HAJ P3U 47 P3U HAL HAL H 0 1 N N N -8.077 8.591 -12.990 -1.285 3.263 0.625 HAL P3U 48 P3U HAK HAK H 0 1 N N N -11.598 10.042 -11.051 -1.625 -0.779 -0.753 HAK P3U 49 P3U HAV HAV H 0 1 N N N -8.067 11.696 -7.782 4.184 1.456 0.841 HAV P3U 50 P3U HAA1 HAA1 H 0 0 N N N -9.126 13.835 -9.504 1.105 0.362 2.665 HAA1 P3U 51 P3U HAA2 HAA2 H 0 0 N N N -9.127 13.117 -11.151 2.082 -0.223 4.033 HAA2 P3U 52 P3U HAA3 HAA3 H 0 0 N N N -9.401 12.073 -9.715 2.668 1.130 3.035 HAA3 P3U 53 P3U HAD1 HAD1 H 0 0 N N N -5.747 14.350 -12.455 1.327 -3.210 3.154 HAD1 P3U 54 P3U HAD2 HAD2 H 0 0 N N N -7.355 13.581 -12.677 2.957 -3.771 3.597 HAD2 P3U 55 P3U HAD3 HAD3 H 0 0 N N N -7.184 15.015 -11.608 2.313 -2.267 4.296 HAD3 P3U 56 P3U HAR1 HAR1 H 0 0 N N N -4.455 10.376 -8.347 4.462 -2.725 -1.374 HAR1 P3U 57 P3U HAR2 HAR2 H 0 0 N N N -3.342 11.263 -9.444 4.538 -0.952 -1.505 HAR2 P3U 58 P3U HBF HBF H 0 1 N N N -4.520 12.484 -6.919 6.441 -2.647 0.171 HBF P3U 59 P3U HAC1 HAC1 H 0 0 N N N -2.357 11.978 -5.817 6.837 -1.302 -2.540 HAC1 P3U 60 P3U HAC2 HAC2 H 0 0 N N N -3.248 10.488 -6.278 8.100 -2.131 -1.598 HAC2 P3U 61 P3U HAC3 HAC3 H 0 0 N N N -1.850 11.040 -7.262 6.729 -3.056 -2.257 HAC3 P3U 62 P3U HAB1 HAB1 H 0 0 N N N -2.607 14.044 -7.110 6.109 -0.326 0.979 HAB1 P3U 63 P3U HAB2 HAB2 H 0 0 N N N -2.091 13.221 -8.621 7.738 -0.537 0.292 HAB2 P3U 64 P3U HAB3 HAB3 H 0 0 N N N -3.658 14.096 -8.566 6.475 0.292 -0.650 HAB3 P3U 65 # 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 P3U CAP CAN SING N N 1 P3U CAP NBG SING N N 2 P3U CAN NAU SING N N 3 P3U NAU CAO SING N N 4 P3U CAO CAQ SING N N 5 P3U CAQ NBG SING N N 6 P3U NBG CBB SING N N 7 P3U CBB CAM SING Y N 8 P3U CBB NAS DOUB Y N 9 P3U CAM CAY DOUB Y N 10 P3U NAS CAI SING Y N 11 P3U CAI CAJ DOUB Y N 12 P3U CAJ CAY SING Y N 13 P3U CAY CAZ SING N N 14 P3U CAZ CAL SING Y N 15 P3U CAZ CAK DOUB Y N 16 P3U CAL CAX DOUB Y N 17 P3U CAX CLH SING N N 18 P3U CAX CBE SING Y N 19 P3U CAK CAW SING Y N 20 P3U CAW CLG SING N N 21 P3U CAW CBE DOUB Y N 22 P3U CBE SBI SING N N 23 P3U SBI OAE DOUB N N 24 P3U SBI OAF DOUB N N 25 P3U SBI NAV SING N N 26 P3U NAV CBD SING N N 27 P3U CBD CBA DOUB Y N 28 P3U CBD CBC SING Y N 29 P3U CBA CAA SING N N 30 P3U CBA NBH SING Y N 31 P3U NBH CAD SING N N 32 P3U NBH NAT SING Y N 33 P3U NAT CBC DOUB Y N 34 P3U CBC CAR SING N N 35 P3U CAR CBF SING N N 36 P3U CBF CAC SING N N 37 P3U CBF CAB SING N N 38 P3U CAP HAP1 SING N N 39 P3U CAP HAP2 SING N N 40 P3U CAN HAN1 SING N N 41 P3U CAN HAN2 SING N N 42 P3U NAU HAU SING N N 43 P3U CAO HAO1 SING N N 44 P3U CAO HAO2 SING N N 45 P3U CAQ HAQ1 SING N N 46 P3U CAQ HAQ2 SING N N 47 P3U CAM HAM SING N N 48 P3U CAI HAI SING N N 49 P3U CAJ HAJ SING N N 50 P3U CAL HAL SING N N 51 P3U CAK HAK SING N N 52 P3U NAV HAV SING N N 53 P3U CAA HAA1 SING N N 54 P3U CAA HAA2 SING N N 55 P3U CAA HAA3 SING N N 56 P3U CAD HAD1 SING N N 57 P3U CAD HAD2 SING N N 58 P3U CAD HAD3 SING N N 59 P3U CAR HAR1 SING N N 60 P3U CAR HAR2 SING N N 61 P3U CBF HBF SING N N 62 P3U CAC HAC1 SING N N 63 P3U CAC HAC2 SING N N 64 P3U CAC HAC3 SING N N 65 P3U CAB HAB1 SING N N 66 P3U CAB HAB2 SING N N 67 P3U CAB HAB3 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 P3U SMILES ACDLabs 12.01 "Clc3cc(c2ccnc(N1CCNCC1)c2)cc(Cl)c3S(=O)(=O)Nc4c(n(nc4CC(C)C)C)C" P3U InChI InChI 1.03 "InChI=1S/C24H30Cl2N6O2S/c1-15(2)11-21-23(16(3)31(4)29-21)30-35(33,34)24-19(25)12-18(13-20(24)26)17-5-6-28-22(14-17)32-9-7-27-8-10-32/h5-6,12-15,27,30H,7-11H2,1-4H3" P3U InChIKey InChI 1.03 WKTSLVQYGBHNRV-UHFFFAOYSA-N P3U SMILES_CANONICAL CACTVS 3.385 "CC(C)Cc1nn(C)c(C)c1N[S](=O)(=O)c2c(Cl)cc(cc2Cl)c3ccnc(c3)N4CCNCC4" P3U SMILES CACTVS 3.385 "CC(C)Cc1nn(C)c(C)c1N[S](=O)(=O)c2c(Cl)cc(cc2Cl)c3ccnc(c3)N4CCNCC4" P3U SMILES_CANONICAL "OpenEye OEToolkits" 1.9.2 "Cc1c(c(nn1C)CC(C)C)NS(=O)(=O)c2c(cc(cc2Cl)c3ccnc(c3)N4CCNCC4)Cl" P3U SMILES "OpenEye OEToolkits" 1.9.2 "Cc1c(c(nn1C)CC(C)C)NS(=O)(=O)c2c(cc(cc2Cl)c3ccnc(c3)N4CCNCC4)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 P3U "SYSTEMATIC NAME" ACDLabs 12.01 "2,6-dichloro-N-[1,5-dimethyl-3-(2-methylpropyl)-1H-pyrazol-4-yl]-4-[2-(piperazin-1-yl)pyridin-4-yl]benzenesulfonamide" P3U "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.9.2 "2,6-bis(chloranyl)-N-[1,5-dimethyl-3-(2-methylpropyl)pyrazol-4-yl]-4-(2-piperazin-1-ylpyridin-4-yl)benzenesulfonamide" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site P3U "Create component" 2013-10-09 EBI P3U "Modify descriptor" 2014-09-05 RCSB P3U "Initial release" 2014-09-17 RCSB #