data_DG7 # _chem_comp.id DG7 _chem_comp.name "1-[3-tert-butyl-1-(4-methylphenyl)-1H-pyrazol-5-yl]-3-{4-[2-(pyridin-3-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-3-ylmethoxy)ethyl)thiazol-2-yl)urea" _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2010-11-01 _chem_comp.pdbx_modified_date 2020-06-17 _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 DG7 _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 3PG3 _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 DG7 CAA CAA C 0 1 N N N -19.969 -7.010 10.742 5.128 6.256 -0.144 CAA DG7 1 DG7 CAB CAB C 0 1 N N N -15.198 -9.667 18.844 7.733 -2.369 0.960 CAB DG7 2 DG7 CAC CAC C 0 1 N N N -13.816 -9.322 16.809 6.492 -3.448 -0.921 CAC DG7 3 DG7 CAD CAD C 0 1 N N N -13.791 -7.616 18.604 5.668 -3.696 1.425 CAD DG7 4 DG7 OAE OAE O 0 1 N N N -18.257 -4.895 18.881 1.630 -1.757 -0.192 OAE DG7 5 DG7 CAF CAF C 0 1 Y N N -21.994 3.782 23.155 -10.709 0.146 0.933 CAF DG7 6 DG7 CAG CAG C 0 1 Y N N -21.961 3.566 24.534 -11.077 1.176 0.089 CAG DG7 7 DG7 CAH CAH C 0 1 Y N N -22.462 2.762 22.322 -9.367 -0.045 1.221 CAH DG7 8 DG7 CAI CAI C 0 1 Y N N -18.900 -8.344 12.625 5.923 4.057 0.748 CAI DG7 9 DG7 CAJ CAJ C 0 1 Y N N -18.905 -5.938 12.779 4.136 4.069 -0.849 CAJ DG7 10 DG7 CAK CAK C 0 1 Y N N -18.235 -8.424 13.854 5.863 2.678 0.809 CAK DG7 11 DG7 CAL CAL C 0 1 Y N N -18.236 -6.016 14.004 4.079 2.690 -0.801 CAL DG7 12 DG7 CAM CAM C 0 1 Y N N -22.808 1.416 24.287 -8.882 1.815 -0.195 CAM DG7 13 DG7 CAN CAN C 0 1 Y N N -21.298 -2.390 20.836 -2.490 -2.869 -0.636 CAN DG7 14 DG7 CAO CAO C 0 1 Y N N -16.802 -7.160 17.836 4.126 -1.471 0.097 CAO DG7 15 DG7 CAP CAP C 0 1 N N N -23.644 -0.380 19.872 -4.995 -0.459 0.141 CAP DG7 16 DG7 CAQ CAQ C 0 1 N N N -23.673 -1.887 20.145 -4.489 -1.410 -0.946 CAQ DG7 17 DG7 CAR CAR C 0 1 N N N -23.350 0.515 22.093 -6.970 0.647 0.930 CAR DG7 18 DG7 NAS NAS N 0 1 Y N N -22.360 2.407 25.054 -10.168 1.970 -0.443 NAS DG7 19 DG7 NAT NAT N 0 1 Y N N -21.996 -3.299 18.872 -2.133 -0.665 -0.696 NAT DG7 20 DG7 NAU NAU N 0 1 Y N N -16.247 -8.028 15.914 5.963 -0.278 0.267 NAU DG7 21 DG7 NAV NAV N 0 1 N N N -18.775 -6.037 17.013 2.452 0.307 -0.187 NAV DG7 22 DG7 NAW NAW N 0 1 N N N -20.259 -4.589 17.910 0.168 -0.104 -0.444 NAW DG7 23 DG7 OAX OAX O 0 1 N N N -22.786 0.319 20.795 -6.394 -0.233 -0.038 OAX DG7 24 DG7 SAY SAY S 0 1 Y N N -19.971 -3.266 20.268 -0.747 -2.700 -0.438 SAY DG7 25 DG7 CAZ CAZ C 0 1 N N N -19.059 -5.176 17.994 1.424 -0.561 -0.271 CAZ DG7 26 DG7 CBA CBA C 0 1 Y N N -19.235 -7.100 12.087 5.061 4.752 -0.080 CBA DG7 27 DG7 CBB CBB C 0 1 Y N N -22.872 1.560 22.898 -8.440 0.813 0.647 CBB DG7 28 DG7 CBC CBC C 0 1 Y N N -22.300 -2.532 19.946 -3.013 -1.648 -0.757 CBC DG7 29 DG7 CBD CBD C 0 1 Y N N -17.902 -7.254 14.549 4.940 1.990 0.034 CBD DG7 30 DG7 CBE CBE C 0 1 Y N N -17.663 -6.784 16.869 3.751 -0.167 -0.008 CBE DG7 31 DG7 CBF CBF C 0 1 Y N N -15.902 -7.922 17.202 5.512 -1.506 0.271 CBF DG7 32 DG7 CBG CBG C 0 1 Y N N -20.746 -3.772 18.848 -0.892 -0.999 -0.531 CBG DG7 33 DG7 NBH NBH N 0 1 Y N N -17.273 -7.358 15.727 4.877 0.591 0.093 NBH DG7 34 DG7 CBI CBI C 0 1 N N N -14.667 -8.615 17.853 6.348 -2.750 0.433 CBI DG7 35 DG7 HAA HAA H 0 1 N N N -21.055 -7.022 10.915 5.828 6.555 -0.924 HAA DG7 36 DG7 HAAA HAAA H 0 0 N N N -19.689 -6.076 10.234 4.139 6.654 -0.370 HAAA DG7 37 DG7 HAAB HAAB H 0 0 N N N -19.688 -7.868 10.113 5.466 6.645 0.817 HAAB DG7 38 DG7 HAB HAB H 0 1 N N N -15.817 -9.173 19.608 8.218 -1.695 0.254 HAB DG7 39 DG7 HABA HABA H 0 0 N N N -15.806 -10.407 18.302 7.630 -1.872 1.925 HABA DG7 40 DG7 HABB HABB H 0 0 N N N -14.351 -10.173 19.330 8.337 -3.268 1.077 HABB DG7 41 DG7 HAC HAC H 0 1 N N N -13.427 -8.585 16.091 6.977 -2.774 -1.627 HAC DG7 42 DG7 HACA HACA H 0 0 N N N -12.975 -9.830 17.304 7.096 -4.347 -0.803 HACA DG7 43 DG7 HACB HACB H 0 0 N N N -14.430 -10.063 16.277 5.505 -3.719 -1.296 HACB DG7 44 DG7 HAD HAD H 0 1 N N N -13.409 -6.862 17.901 6.272 -4.595 1.542 HAD DG7 45 DG7 HADA HADA H 0 0 N N N -14.387 -7.121 19.385 5.565 -3.199 2.389 HADA DG7 46 DG7 HADB HADB H 0 0 N N N -12.946 -8.146 19.068 4.681 -3.968 1.049 HADB DG7 47 DG7 HAF HAF H 0 1 N N N -21.663 4.722 22.739 -11.459 -0.501 1.366 HAF DG7 48 DG7 HAG HAG H 0 1 N N N -21.607 4.349 25.188 -12.121 1.334 -0.138 HAG DG7 49 DG7 HAH HAH H 0 1 N N N -22.505 2.902 21.252 -9.050 -0.841 1.878 HAH DG7 50 DG7 HAI HAI H 0 1 N N N -19.155 -9.248 12.091 6.641 4.593 1.351 HAI DG7 51 DG7 HAJ HAJ H 0 1 N N N -19.166 -4.974 12.368 3.467 4.614 -1.499 HAJ DG7 52 DG7 HAK HAK H 0 1 N N N -17.978 -9.388 14.267 6.534 2.136 1.459 HAK DG7 53 DG7 HAL HAL H 0 1 N N N -17.976 -5.110 14.532 3.366 2.157 -1.412 HAL DG7 54 DG7 HAM HAM H 0 1 N N N -23.126 0.490 24.743 -8.167 2.484 -0.650 HAM DG7 55 DG7 HAN HAN H 0 1 N N N -21.337 -1.817 21.751 -3.038 -3.799 -0.659 HAN DG7 56 DG7 HAO HAO H 0 1 N N N -16.832 -6.904 18.885 3.468 -2.327 0.057 HAO DG7 57 DG7 HAP HAP H 0 1 N N N -23.270 -0.215 18.851 -4.821 -0.902 1.121 HAP DG7 58 DG7 HAPA HAPA H 0 0 N N N -24.665 0.015 19.973 -4.462 0.489 0.071 HAPA DG7 59 DG7 HAQ HAQ H 0 1 N N N -23.990 -2.050 21.186 -5.022 -2.358 -0.876 HAQ DG7 60 DG7 HAQA HAQA H 0 0 N N N -24.386 -2.356 19.451 -4.663 -0.966 -1.926 HAQA DG7 61 DG7 HAR HAR H 0 1 N N N -24.422 0.709 21.938 -6.836 0.227 1.927 HAR DG7 62 DG7 HARA HARA H 0 0 N N N -23.168 -0.414 22.653 -6.477 1.618 0.877 HARA DG7 63 DG7 HNAV HNAV H 0 0 N N N -19.470 -6.139 16.301 2.287 1.261 -0.250 HNAV DG7 64 DG7 HNAW HNAW H 0 0 N N N -20.820 -4.772 17.103 0.004 0.850 -0.507 HNAW DG7 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 DG7 CAA CBA SING N N 1 DG7 CAA HAA SING N N 2 DG7 CAA HAAA SING N N 3 DG7 CAA HAAB SING N N 4 DG7 CBI CAB SING N N 5 DG7 CAB HAB SING N N 6 DG7 CAB HABA SING N N 7 DG7 CAB HABB SING N N 8 DG7 CAC CBI SING N N 9 DG7 CAC HAC SING N N 10 DG7 CAC HACA SING N N 11 DG7 CAC HACB SING N N 12 DG7 CBI CAD SING N N 13 DG7 CAD HAD SING N N 14 DG7 CAD HADA SING N N 15 DG7 CAD HADB SING N N 16 DG7 CAZ OAE DOUB N N 17 DG7 CAH CAF DOUB Y N 18 DG7 CAF CAG SING Y N 19 DG7 CAF HAF SING N N 20 DG7 CAG NAS DOUB Y N 21 DG7 CAG HAG SING N N 22 DG7 CAH CBB SING Y N 23 DG7 CAH HAH SING N N 24 DG7 CBA CAI DOUB Y N 25 DG7 CAI CAK SING Y N 26 DG7 CAI HAI SING N N 27 DG7 CBA CAJ SING Y N 28 DG7 CAJ CAL DOUB Y N 29 DG7 CAJ HAJ SING N N 30 DG7 CAK CBD DOUB Y N 31 DG7 CAK HAK SING N N 32 DG7 CAL CBD SING Y N 33 DG7 CAL HAL SING N N 34 DG7 CBB CAM DOUB Y N 35 DG7 CAM NAS SING Y N 36 DG7 CAM HAM SING N N 37 DG7 CBC CAN DOUB Y N 38 DG7 SAY CAN SING Y N 39 DG7 CAN HAN SING N N 40 DG7 CBE CAO DOUB Y N 41 DG7 CBF CAO SING Y N 42 DG7 CAO HAO SING N N 43 DG7 CAP CAQ SING N N 44 DG7 CAP OAX SING N N 45 DG7 CAP HAP SING N N 46 DG7 CAP HAPA SING N N 47 DG7 CBC CAQ SING N N 48 DG7 CAQ HAQ SING N N 49 DG7 CAQ HAQA SING N N 50 DG7 OAX CAR SING N N 51 DG7 CAR CBB SING N N 52 DG7 CAR HAR SING N N 53 DG7 CAR HARA SING N N 54 DG7 CBG NAT DOUB Y N 55 DG7 NAT CBC SING Y N 56 DG7 NBH NAU SING Y N 57 DG7 NAU CBF DOUB Y N 58 DG7 CBE NAV SING N N 59 DG7 NAV CAZ SING N N 60 DG7 NAV HNAV SING N N 61 DG7 NAW CAZ SING N N 62 DG7 NAW CBG SING N N 63 DG7 NAW HNAW SING N N 64 DG7 CBG SAY SING Y N 65 DG7 CBD NBH SING Y N 66 DG7 NBH CBE SING Y N 67 DG7 CBF CBI 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 DG7 SMILES ACDLabs 12.01 "O=C(Nc1nc(cs1)CCOCc2cccnc2)Nc4cc(nn4c3ccc(cc3)C)C(C)(C)C" DG7 SMILES_CANONICAL CACTVS 3.370 "Cc1ccc(cc1)n2nc(cc2NC(=O)Nc3scc(CCOCc4cccnc4)n3)C(C)(C)C" DG7 SMILES CACTVS 3.370 "Cc1ccc(cc1)n2nc(cc2NC(=O)Nc3scc(CCOCc4cccnc4)n3)C(C)(C)C" DG7 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.0 "Cc1ccc(cc1)n2c(cc(n2)C(C)(C)C)NC(=O)Nc3nc(cs3)CCOCc4cccnc4" DG7 SMILES "OpenEye OEToolkits" 1.7.0 "Cc1ccc(cc1)n2c(cc(n2)C(C)(C)C)NC(=O)Nc3nc(cs3)CCOCc4cccnc4" DG7 InChI InChI 1.03 "InChI=1S/C26H30N6O2S/c1-18-7-9-21(10-8-18)32-23(14-22(31-32)26(2,3)4)29-24(33)30-25-28-20(17-35-25)11-13-34-16-19-6-5-12-27-15-19/h5-10,12,14-15,17H,11,13,16H2,1-4H3,(H2,28,29,30,33)" DG7 InChIKey InChI 1.03 FNKUETGWXHXSHJ-UHFFFAOYSA-N # # 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 DG7 "SYSTEMATIC NAME" ACDLabs 12.01 "1-[3-tert-butyl-1-(4-methylphenyl)-1H-pyrazol-5-yl]-3-{4-[2-(pyridin-3-ylmethoxy)ethyl]-1,3-thiazol-2-yl}urea" DG7 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.0 "1-[5-tert-butyl-2-(4-methylphenyl)pyrazol-3-yl]-3-[4-[2-(pyridin-3-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 DG7 "Create component" 2010-11-01 RCSB DG7 "Modify aromatic_flag" 2011-06-04 RCSB DG7 "Modify descriptor" 2011-06-04 RCSB DG7 "Modify synonyms" 2020-06-05 PDBE # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id DG7 _pdbx_chem_comp_synonyms.name "1-(3-tert-butyl-1-p-tolyl-1H-pyrazol-5-yl)-3-(4-(2-(pyridin-3-ylmethoxy)ethyl)thiazol-2-yl)urea" _pdbx_chem_comp_synonyms.provenance ? _pdbx_chem_comp_synonyms.type ? ##