data_XMQ # _chem_comp.id XMQ _chem_comp.name "2,6-dichloro-4-[3-(4-methylpiperazin-1-yl)propyl]-N-(1,3,5-trimethyl-1H-pyrazol-4-yl)benzenesulfonamide" _chem_comp.type non-polymer _chem_comp.pdbx_type HETAIN _chem_comp.formula "C20 H29 Cl2 N5 O2 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2014-08-12 _chem_comp.pdbx_modified_date 2014-11-28 _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 474.448 _chem_comp.one_letter_code ? _chem_comp.three_letter_code XMQ _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 4UWI _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 XMQ CAP CAP C 0 1 N N N -8.443 8.514 -14.871 -7.040 1.649 0.008 CAP XMQ 1 XMQ CAN CAN C 0 1 N N N -8.389 7.576 -16.093 -8.163 1.144 0.917 CAN XMQ 2 XMQ NBA NBA N 0 1 N N N -9.023 8.173 -17.273 -8.430 -0.271 0.621 NBA XMQ 3 XMQ CAC CAC C 0 1 N N N -9.044 7.172 -18.371 -8.943 -0.435 -0.746 CAC XMQ 4 XMQ CAO CAO C 0 1 N N N -10.401 8.511 -16.936 -7.227 -1.087 0.833 CAO XMQ 5 XMQ CAQ CAQ C 0 1 N N N -10.364 9.694 -16.047 -6.104 -0.581 -0.076 CAQ XMQ 6 XMQ NBB NBB N 0 1 N N N -9.692 9.391 -14.756 -5.837 0.833 0.220 NBB XMQ 7 XMQ CAM CAM C 0 1 N N N -10.632 8.865 -13.789 -4.712 1.335 -0.580 CAM XMQ 8 XMQ CAK CAK C 0 1 N N N -10.341 9.599 -12.502 -3.425 0.628 -0.152 CAK XMQ 9 XMQ CAL CAL C 0 1 N N N -10.973 8.954 -11.244 -2.254 1.151 -0.986 CAL XMQ 10 XMQ CAU CAU C 0 1 Y N N -10.018 9.367 -10.103 -0.986 0.454 -0.564 CAU XMQ 11 XMQ CAJ CAJ C 0 1 Y N N -8.666 9.117 -10.253 -0.603 -0.720 -1.185 CAJ XMQ 12 XMQ CAW CAW C 0 1 Y N N -7.740 9.466 -9.291 0.560 -1.361 -0.798 CAW XMQ 13 XMQ CLH CLH CL 0 0 N N N -6.098 9.081 -9.648 1.041 -2.835 -1.578 CLH XMQ 14 XMQ CAI CAI C 0 1 Y N N -10.480 9.994 -8.945 -0.203 0.992 0.440 CAI XMQ 15 XMQ CAV CAV C 0 1 Y N N -9.528 10.336 -7.950 0.961 0.352 0.828 CAV XMQ 16 XMQ CLG CLG CL 0 0 N N N -10.155 11.129 -6.536 1.944 1.028 2.089 CLG XMQ 17 XMQ CAZ CAZ C 0 1 Y N N -8.161 10.070 -8.088 1.341 -0.826 0.211 CAZ XMQ 18 XMQ SBD SBD S 0 1 N N N -6.984 10.675 -6.797 2.823 -1.641 0.705 SBD XMQ 19 XMQ OAE OAE O 0 1 N N N -7.488 10.118 -5.487 3.171 -1.106 1.975 OAE XMQ 20 XMQ OAF OAF O 0 1 N N N -5.572 10.386 -7.162 2.612 -3.028 0.478 OAF XMQ 21 XMQ NAS NAS N 0 1 N N N -7.016 12.341 -6.813 4.015 -1.171 -0.344 NAS XMQ 22 XMQ CAY CAY C 0 1 Y N N -6.586 13.091 -7.880 4.457 0.166 -0.353 CAY XMQ 23 XMQ CAX CAX C 0 1 Y N N -7.281 13.490 -9.031 4.232 1.075 -1.336 CAX XMQ 24 XMQ CAB CAB C 0 1 N N N -8.749 13.202 -9.412 3.467 0.836 -2.611 CAB XMQ 25 XMQ NBC NBC N 0 1 Y N N -6.407 14.170 -9.806 4.823 2.240 -0.959 NBC XMQ 26 XMQ CAD CAD C 0 1 N N N -6.638 14.779 -11.125 4.830 3.490 -1.723 CAD XMQ 27 XMQ NAR NAR N 0 1 Y N N -5.292 14.277 -9.292 5.425 2.033 0.289 NAR XMQ 28 XMQ CAT CAT C 0 1 Y N N -5.302 13.617 -8.105 5.202 0.796 0.654 CAT XMQ 29 XMQ CAA CAA C 0 1 N N N -4.038 13.530 -7.192 5.669 0.157 1.936 CAA XMQ 30 XMQ HAP1 HAP1 H 0 0 N N N -8.384 7.892 -13.966 -7.353 1.572 -1.034 HAP1 XMQ 31 XMQ HAP2 HAP2 H 0 0 N N N -7.568 9.179 -14.917 -6.821 2.690 0.246 HAP2 XMQ 32 XMQ HAN1 HAN1 H 0 0 N N N -7.336 7.358 -16.327 -7.861 1.246 1.959 HAN1 XMQ 33 XMQ HAN2 HAN2 H 0 0 N N N -8.911 6.640 -15.845 -9.066 1.729 0.740 HAN2 XMQ 34 XMQ HAC1 HAC1 H 0 0 N N N -9.518 7.612 -19.260 -8.206 -0.062 -1.458 HAC1 XMQ 35 XMQ HAC2 HAC2 H 0 0 N N N -8.014 6.874 -18.615 -9.132 -1.491 -0.939 HAC2 XMQ 36 XMQ HAC3 HAC3 H 0 0 N N N -9.615 6.288 -18.051 -9.871 0.127 -0.856 HAC3 XMQ 37 XMQ HAO1 HAO1 H 0 0 N N N -10.965 8.746 -17.851 -6.914 -1.010 1.874 HAO1 XMQ 38 XMQ HAO2 HAO2 H 0 0 N N N -10.879 7.667 -16.418 -7.446 -2.128 0.595 HAO2 XMQ 39 XMQ HAQ1 HAQ1 H 0 0 N N N -9.816 10.503 -16.553 -5.202 -1.167 0.101 HAQ1 XMQ 40 XMQ HAQ2 HAQ2 H 0 0 N N N -11.395 10.020 -15.844 -6.406 -0.684 -1.118 HAQ2 XMQ 41 XMQ HAM1 HAM1 H 0 0 N N N -11.665 9.055 -14.115 -4.901 1.138 -1.636 HAM1 XMQ 42 XMQ HAM2 HAM2 H 0 0 N N N -10.482 7.783 -13.657 -4.606 2.409 -0.424 HAM2 XMQ 43 XMQ HAK1 HAK1 H 0 0 N N N -9.250 9.630 -12.362 -3.236 0.825 0.903 HAK1 XMQ 44 XMQ HAK2 HAK2 H 0 0 N N N -10.728 10.624 -12.595 -3.531 -0.446 -0.308 HAK2 XMQ 45 XMQ HAL1 HAL1 H 0 0 N N N -11.986 9.346 -11.069 -2.443 0.954 -2.041 HAL1 XMQ 46 XMQ HAL2 HAL2 H 0 0 N N N -11.015 7.859 -11.343 -2.147 2.224 -0.830 HAL2 XMQ 47 XMQ HAJ HAJ H 0 1 N N N -8.323 8.632 -11.155 -1.213 -1.138 -1.973 HAJ XMQ 48 XMQ HAI HAI H 0 1 N N N -11.529 10.212 -8.810 -0.500 1.911 0.922 HAI XMQ 49 XMQ HAS HAS H 0 1 N N N -7.970 12.599 -6.663 4.408 -1.816 -0.952 HAS XMQ 50 XMQ HAB1 HAB1 H 0 0 N N N -9.391 14.013 -9.038 2.414 1.069 -2.452 HAB1 XMQ 51 XMQ HAB2 HAB2 H 0 0 N N N -8.838 13.139 -10.507 3.865 1.476 -3.399 HAB2 XMQ 52 XMQ HAB3 HAB3 H 0 0 N N N -9.064 12.249 -8.963 3.567 -0.208 -2.906 HAB3 XMQ 53 XMQ HAD1 HAD1 H 0 0 N N N -5.715 15.269 -11.470 3.963 4.090 -1.445 HAD1 XMQ 54 XMQ HAD2 HAD2 H 0 0 N N N -6.929 13.998 -11.843 5.741 4.046 -1.503 HAD2 XMQ 55 XMQ HAD3 HAD3 H 0 0 N N N -7.442 15.525 -11.048 4.790 3.265 -2.789 HAD3 XMQ 56 XMQ HAA1 HAA1 H 0 0 N N N -3.204 14.068 -7.667 6.696 -0.187 1.818 HAA1 XMQ 57 XMQ HAA2 HAA2 H 0 0 N N N -4.259 13.985 -6.215 5.621 0.887 2.744 HAA2 XMQ 58 XMQ HAA3 HAA3 H 0 0 N N N -3.760 12.475 -7.051 5.027 -0.691 2.174 HAA3 XMQ 59 # 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 XMQ CAP CAN SING N N 1 XMQ CAP NBB SING N N 2 XMQ CAN NBA SING N N 3 XMQ NBA CAC SING N N 4 XMQ NBA CAO SING N N 5 XMQ CAO CAQ SING N N 6 XMQ CAQ NBB SING N N 7 XMQ NBB CAM SING N N 8 XMQ CAM CAK SING N N 9 XMQ CAK CAL SING N N 10 XMQ CAL CAU SING N N 11 XMQ CAU CAJ SING Y N 12 XMQ CAU CAI DOUB Y N 13 XMQ CAJ CAW DOUB Y N 14 XMQ CAW CLH SING N N 15 XMQ CAW CAZ SING Y N 16 XMQ CAI CAV SING Y N 17 XMQ CAV CLG SING N N 18 XMQ CAV CAZ DOUB Y N 19 XMQ CAZ SBD SING N N 20 XMQ SBD OAE DOUB N N 21 XMQ SBD OAF DOUB N N 22 XMQ SBD NAS SING N N 23 XMQ NAS CAY SING N N 24 XMQ CAY CAX DOUB Y N 25 XMQ CAY CAT SING Y N 26 XMQ CAX CAB SING N N 27 XMQ CAX NBC SING Y N 28 XMQ NBC CAD SING N N 29 XMQ NBC NAR SING Y N 30 XMQ NAR CAT DOUB Y N 31 XMQ CAT CAA SING N N 32 XMQ CAP HAP1 SING N N 33 XMQ CAP HAP2 SING N N 34 XMQ CAN HAN1 SING N N 35 XMQ CAN HAN2 SING N N 36 XMQ CAC HAC1 SING N N 37 XMQ CAC HAC2 SING N N 38 XMQ CAC HAC3 SING N N 39 XMQ CAO HAO1 SING N N 40 XMQ CAO HAO2 SING N N 41 XMQ CAQ HAQ1 SING N N 42 XMQ CAQ HAQ2 SING N N 43 XMQ CAM HAM1 SING N N 44 XMQ CAM HAM2 SING N N 45 XMQ CAK HAK1 SING N N 46 XMQ CAK HAK2 SING N N 47 XMQ CAL HAL1 SING N N 48 XMQ CAL HAL2 SING N N 49 XMQ CAJ HAJ SING N N 50 XMQ CAI HAI SING N N 51 XMQ NAS HAS SING N N 52 XMQ CAB HAB1 SING N N 53 XMQ CAB HAB2 SING N N 54 XMQ CAB HAB3 SING N N 55 XMQ CAD HAD1 SING N N 56 XMQ CAD HAD2 SING N N 57 XMQ CAD HAD3 SING N N 58 XMQ CAA HAA1 SING N N 59 XMQ CAA HAA2 SING N N 60 XMQ CAA HAA3 SING N N 61 # 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 XMQ SMILES ACDLabs 12.01 "Clc1cc(cc(Cl)c1S(=O)(=O)Nc2c(n(nc2C)C)C)CCCN3CCN(C)CC3" XMQ InChI InChI 1.03 "InChI=1S/C20H29Cl2N5O2S/c1-14-19(15(2)26(4)23-14)24-30(28,29)20-17(21)12-16(13-18(20)22)6-5-7-27-10-8-25(3)9-11-27/h12-13,24H,5-11H2,1-4H3" XMQ InChIKey InChI 1.03 REQUPDWBGITKAD-UHFFFAOYSA-N XMQ SMILES_CANONICAL CACTVS 3.385 "CN1CCN(CCCc2cc(Cl)c(c(Cl)c2)[S](=O)(=O)Nc3c(C)nn(C)c3C)CC1" XMQ SMILES CACTVS 3.385 "CN1CCN(CCCc2cc(Cl)c(c(Cl)c2)[S](=O)(=O)Nc3c(C)nn(C)c3C)CC1" XMQ SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "Cc1c(c(n(n1)C)C)NS(=O)(=O)c2c(cc(cc2Cl)CCCN3CCN(CC3)C)Cl" XMQ SMILES "OpenEye OEToolkits" 1.7.6 "Cc1c(c(n(n1)C)C)NS(=O)(=O)c2c(cc(cc2Cl)CCCN3CCN(CC3)C)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 XMQ "SYSTEMATIC NAME" ACDLabs 12.01 "2,6-dichloro-4-[3-(4-methylpiperazin-1-yl)propyl]-N-(1,3,5-trimethyl-1H-pyrazol-4-yl)benzenesulfonamide" XMQ "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "2,6-bis(chloranyl)-4-[3-(4-methylpiperazin-1-yl)propyl]-N-(1,3,5-trimethylpyrazol-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 XMQ "Create component" 2014-08-12 EBI XMQ "Initial release" 2014-12-03 RCSB #