data_Z84 # _chem_comp.id Z84 _chem_comp.name "1-[3-tert-butyl-1-(4-methylphenyl)-1H-pyrazol-5-yl]-3-{4-[2-(pyridin-4-ylmethoxy)ethyl]-1,3-thiazol-2-yl}urea" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C26 H30 N6 O2 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms "1-(3-tert-butyl-1-p-tolyl-1H-pyrazol-5-yl)-3-(4-(2-(pyridin-4-ylmethoxy)ethyl)thiazol-2-yl)urea" _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2010-01-24 _chem_comp.pdbx_modified_date 2021-03-01 _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 490.620 _chem_comp.one_letter_code ? _chem_comp.three_letter_code Z84 _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 3LFE _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 Z84 CAA CAA C 0 1 N N N 20.101 -7.173 -10.718 -5.136 6.254 0.143 CAA Z84 1 Z84 CAB CAB C 0 1 N N N 13.999 -7.706 -18.820 -6.493 -3.450 0.922 CAB Z84 2 Z84 CAC CAC C 0 1 N N N 15.236 -9.858 -18.467 -5.670 -3.698 -1.424 CAC Z84 3 Z84 CAD CAD C 0 1 N N N 13.570 -9.146 -16.812 -7.735 -2.372 -0.959 CAD Z84 4 Z84 OAE OAE O 0 1 N N N 18.105 -4.850 -18.609 -1.632 -1.756 0.189 OAE Z84 5 Z84 CAF CAF C 0 1 Y N N 20.285 1.790 -25.460 10.711 0.157 -0.926 CAF Z84 6 Z84 CAG CAG C 0 1 Y N N 19.816 -0.366 -24.734 10.243 1.948 0.445 CAG Z84 7 Z84 CAH CAH C 0 1 Y N N 21.058 2.040 -24.315 9.371 -0.027 -1.209 CAH Z84 8 Z84 CAI CAI C 0 1 Y N N 20.572 -0.182 -23.567 8.888 1.832 0.199 CAI Z84 9 Z84 CAJ CAJ C 0 1 Y N N 19.054 -8.487 -12.644 -5.930 4.055 -0.748 CAJ Z84 10 Z84 CAK CAK C 0 1 Y N N 18.851 -6.094 -12.664 -4.153 4.067 0.859 CAK Z84 11 Z84 CAL CAL C 0 1 Y N N 18.338 -8.539 -13.848 -5.870 2.676 -0.809 CAL Z84 12 Z84 CAM CAM C 0 1 Y N N 18.145 -6.143 -13.875 -4.084 2.689 0.798 CAM Z84 13 Z84 CAN CAN C 0 1 Y N N 20.631 -1.711 -19.922 2.488 -2.865 0.636 CAN Z84 14 Z84 CAO CAO C 0 1 Y N N 16.734 -7.195 -17.716 -4.128 -1.472 -0.101 CAO Z84 15 Z84 CAP CAP C 0 1 N N N 22.909 -0.907 -21.493 4.992 -0.451 -0.137 CAP Z84 16 Z84 CAQ CAQ C 0 1 N N N 23.099 -1.990 -20.403 4.486 -1.405 0.948 CAQ Z84 17 Z84 CAR CAR C 0 1 N N N 21.996 1.298 -22.184 6.966 0.657 -0.923 CAR Z84 18 Z84 NAS NAS N 0 1 Y N N 19.694 0.607 -25.633 11.103 1.124 -0.119 NAS Z84 19 Z84 NAT NAT N 0 1 Y N N 21.666 -3.416 -18.850 2.130 -0.662 0.698 NAT Z84 20 Z84 NAU NAU N 0 1 Y N N 16.179 -8.103 -15.825 -5.966 -0.280 -0.268 NAU Z84 21 Z84 NAV NAV N 0 1 N N N 18.673 -6.111 -16.823 -2.456 0.307 0.186 NAV Z84 22 Z84 NAW NAW N 0 1 N N N 20.057 -4.521 -17.511 -0.172 -0.102 0.445 NAW Z84 23 Z84 OAX OAX O 0 1 N N N 22.240 0.331 -21.095 6.391 -0.224 0.044 OAX Z84 24 Z84 SAY SAY S 0 1 Y N N 19.393 -2.410 -18.997 0.746 -2.697 0.433 SAY Z84 25 Z84 CAZ CAZ C 0 1 N N N 18.903 -5.153 -17.711 -1.427 -0.560 0.271 CAZ Z84 26 Z84 CBA CBA C 0 1 Y N N 19.318 -7.258 -12.044 -5.071 4.750 0.083 CBA Z84 27 Z84 CBB CBB C 0 1 Y N N 21.213 1.043 -23.341 8.437 0.824 -0.638 CBB Z84 28 Z84 CBC CBC C 0 1 Y N N 21.784 -2.382 -19.718 3.010 -1.644 0.758 CBC Z84 29 Z84 CBD CBD C 0 1 Y N N 17.865 -7.367 -14.456 -4.945 1.988 -0.035 CBD Z84 30 Z84 CBE CBE C 0 1 Y N N 17.589 -6.876 -16.751 -3.755 -0.167 0.006 CBE Z84 31 Z84 CBF CBF C 0 1 Y N N 15.834 -7.956 -17.096 -5.515 -1.508 -0.271 CBF Z84 32 Z84 CBG CBG C 0 1 Y N N 20.429 -3.573 -18.348 0.888 -0.996 0.531 CBG Z84 33 Z84 NBH NBH N 0 1 Y N N 17.201 -7.456 -15.621 -4.881 0.590 -0.094 NBH Z84 34 Z84 CBI CBI C 0 1 N N N 14.625 -8.642 -17.777 -6.350 -2.752 -0.433 CBI Z84 35 Z84 HAA HAA H 0 1 N N N 21.176 -7.082 -10.932 -5.840 6.557 0.918 HAA Z84 36 Z84 HAAA HAAA H 0 0 N N N 19.764 -6.294 -10.149 -4.148 6.652 0.374 HAAA Z84 37 Z84 HAAB HAAB H 0 0 N N N 19.921 -8.083 -10.127 -5.468 6.642 -0.820 HAAB Z84 38 Z84 HAB HAB H 0 1 N N N 13.561 -6.833 -18.314 -5.506 -3.720 1.297 HAB Z84 39 Z84 HABA HABA H 0 0 N N N 14.775 -7.371 -19.524 -6.978 -2.776 1.628 HABA Z84 40 Z84 HABB HABB H 0 0 N N N 13.212 -8.244 -19.370 -7.097 -4.349 0.805 HABB Z84 41 Z84 HAC HAC H 0 1 N N N 15.682 -10.523 -17.713 -6.274 -4.598 -1.541 HAC Z84 42 Z84 HACA HACA H 0 0 N N N 14.452 -10.400 -19.016 -5.568 -3.201 -2.389 HACA Z84 43 Z84 HACB HACB H 0 0 N N N 16.015 -9.528 -19.170 -4.683 -3.969 -1.049 HACB Z84 44 Z84 HAD HAD H 0 1 N N N 14.037 -9.814 -16.073 -8.220 -1.698 -0.253 HAD Z84 45 Z84 HADA HADA H 0 0 N N N 13.109 -8.292 -16.294 -7.634 -1.875 -1.924 HADA Z84 46 Z84 HADB HADB H 0 0 N N N 12.798 -9.698 -17.368 -8.340 -3.272 -1.076 HADB Z84 47 Z84 HAF HAF H 0 1 N N N 20.168 2.562 -26.207 11.445 -0.502 -1.366 HAF Z84 48 Z84 HAG HAG H 0 1 N N N 19.325 -1.313 -24.905 10.602 2.731 1.096 HAG Z84 49 Z84 HAH HAH H 0 1 N N N 21.534 3.001 -24.184 9.055 -0.823 -1.867 HAH Z84 50 Z84 HAI HAI H 0 1 N N N 20.660 -0.981 -22.846 8.189 2.519 0.655 HAI Z84 51 Z84 HAJ HAJ H 0 1 N N N 19.401 -9.399 -12.182 -6.646 4.591 -1.354 HAJ Z84 52 Z84 HAK HAK H 0 1 N N N 19.038 -5.137 -12.200 -3.483 4.613 1.507 HAK Z84 53 Z84 HAL HAL H 0 1 N N N 18.148 -9.495 -14.314 -6.541 2.134 -1.459 HAL Z84 54 Z84 HAM HAM H 0 1 N N N 17.821 -5.229 -14.352 -3.366 2.157 1.405 HAM Z84 55 Z84 HAN HAN H 0 1 N N N 20.514 -0.859 -20.575 3.036 -3.795 0.662 HAN Z84 56 Z84 HAO HAO H 0 1 N N N 16.762 -6.906 -18.756 -3.469 -2.326 -0.066 HAO Z84 57 Z84 HAP HAP H 0 1 N N N 22.302 -1.358 -22.292 4.819 -0.893 -1.118 HAP Z84 58 Z84 HAPA HAPA H 0 0 N N N 23.912 -0.630 -21.849 4.458 0.496 -0.065 HAPA Z84 59 Z84 HAQ HAQ H 0 1 N N N 23.524 -2.887 -20.876 5.020 -2.352 0.877 HAQ Z84 60 Z84 HAQA HAQA H 0 0 N N N 23.784 -1.595 -19.638 4.659 -0.963 1.929 HAQA Z84 61 Z84 HAR HAR H 0 1 N N N 22.997 1.534 -22.574 6.834 0.239 -1.921 HAR Z84 62 Z84 HARA HARA H 0 0 N N N 21.497 2.147 -21.694 6.473 1.628 -0.868 HARA Z84 63 Z84 HNAV HNAV H 0 0 N N N 19.386 -6.274 -16.140 -2.292 1.261 0.252 HNAV Z84 64 Z84 HNAW HNAW H 0 0 N N N 20.637 -4.763 -16.733 -0.009 0.852 0.510 HNAW Z84 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 Z84 CBA CAA SING N N 1 Z84 CAA HAA SING N N 2 Z84 CAA HAAA SING N N 3 Z84 CAA HAAB SING N N 4 Z84 CAB CBI SING N N 5 Z84 CAB HAB SING N N 6 Z84 CAB HABA SING N N 7 Z84 CAB HABB SING N N 8 Z84 CAC CBI SING N N 9 Z84 CAC HAC SING N N 10 Z84 CAC HACA SING N N 11 Z84 CAC HACB SING N N 12 Z84 CBI CAD SING N N 13 Z84 CAD HAD SING N N 14 Z84 CAD HADA SING N N 15 Z84 CAD HADB SING N N 16 Z84 OAE CAZ DOUB N N 17 Z84 NAS CAF DOUB Y N 18 Z84 CAF CAH SING Y N 19 Z84 CAF HAF SING N N 20 Z84 NAS CAG SING Y N 21 Z84 CAG CAI DOUB Y N 22 Z84 CAG HAG SING N N 23 Z84 CAH CBB DOUB Y N 24 Z84 CAH HAH SING N N 25 Z84 CAI CBB SING Y N 26 Z84 CAI HAI SING N N 27 Z84 CAL CAJ DOUB Y N 28 Z84 CAJ CBA SING Y N 29 Z84 CAJ HAJ SING N N 30 Z84 CAM CAK SING Y N 31 Z84 CAK CBA DOUB Y N 32 Z84 CAK HAK SING N N 33 Z84 CBD CAL SING Y N 34 Z84 CAL HAL SING N N 35 Z84 CBD CAM DOUB Y N 36 Z84 CAM HAM SING N N 37 Z84 CAN CBC DOUB Y N 38 Z84 CAN SAY SING Y N 39 Z84 CAN HAN SING N N 40 Z84 CAO CBF SING Y N 41 Z84 CAO CBE DOUB Y N 42 Z84 CAO HAO SING N N 43 Z84 CAP OAX SING N N 44 Z84 CAP CAQ SING N N 45 Z84 CAP HAP SING N N 46 Z84 CAP HAPA SING N N 47 Z84 CAQ CBC SING N N 48 Z84 CAQ HAQ SING N N 49 Z84 CAQ HAQA SING N N 50 Z84 CBB CAR SING N N 51 Z84 CAR OAX SING N N 52 Z84 CAR HAR SING N N 53 Z84 CAR HARA SING N N 54 Z84 CBC NAT SING Y N 55 Z84 NAT CBG DOUB Y N 56 Z84 CBF NAU DOUB Y N 57 Z84 NAU NBH SING Y N 58 Z84 CAZ NAV SING N N 59 Z84 NAV CBE SING N N 60 Z84 NAV HNAV SING N N 61 Z84 CBG NAW SING N N 62 Z84 CAZ NAW SING N N 63 Z84 NAW HNAW SING N N 64 Z84 SAY CBG SING Y N 65 Z84 NBH CBD SING Y N 66 Z84 CBE NBH SING Y N 67 Z84 CBI CBF 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 Z84 SMILES_CANONICAL CACTVS 3.352 "Cc1ccc(cc1)n2nc(cc2NC(=O)Nc3scc(CCOCc4ccncc4)n3)C(C)(C)C" Z84 SMILES CACTVS 3.352 "Cc1ccc(cc1)n2nc(cc2NC(=O)Nc3scc(CCOCc4ccncc4)n3)C(C)(C)C" Z84 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.0 "Cc1ccc(cc1)n2c(cc(n2)C(C)(C)C)NC(=O)Nc3nc(cs3)CCOCc4ccncc4" Z84 SMILES "OpenEye OEToolkits" 1.7.0 "Cc1ccc(cc1)n2c(cc(n2)C(C)(C)C)NC(=O)Nc3nc(cs3)CCOCc4ccncc4" Z84 InChI InChI 1.03 "InChI=1S/C26H30N6O2S/c1-18-5-7-21(8-6-18)32-23(15-22(31-32)26(2,3)4)29-24(33)30-25-28-20(17-35-25)11-14-34-16-19-9-12-27-13-10-19/h5-10,12-13,15,17H,11,14,16H2,1-4H3,(H2,28,29,30,33)" Z84 InChIKey InChI 1.03 DZVQBRGQNWDWIG-UHFFFAOYSA-N # _pdbx_chem_comp_identifier.comp_id Z84 _pdbx_chem_comp_identifier.type "SYSTEMATIC NAME" _pdbx_chem_comp_identifier.program "OpenEye OEToolkits" _pdbx_chem_comp_identifier.program_version 1.6.1 _pdbx_chem_comp_identifier.identifier "1-[5-tert-butyl-2-(4-methylphenyl)pyrazol-3-yl]-3-[4-[2-(pyridin-4-ylmethoxy)ethyl]-1,3-thiazol-2-yl]urea" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site Z84 "Create component" 2010-01-24 RCSB Z84 "Modify aromatic_flag" 2011-06-04 RCSB Z84 "Modify descriptor" 2011-06-04 RCSB Z84 "Modify synonyms" 2021-03-01 PDBE # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id Z84 _pdbx_chem_comp_synonyms.name "1-(3-tert-butyl-1-p-tolyl-1H-pyrazol-5-yl)-3-(4-(2-(pyridin-4-ylmethoxy)ethyl)thiazol-2-yl)urea" _pdbx_chem_comp_synonyms.provenance ? _pdbx_chem_comp_synonyms.type ? ##