data_3J0 # _chem_comp.id 3J0 _chem_comp.name "5-{4-[({[4-(5-carboxyfuran-2-yl)phenyl]carbonothioyl}amino)methyl]phenyl}-1-(3,4-dichlorophenyl)-1H-pyrazole-3-carboxylic acid" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C29 H19 Cl2 N3 O5 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2014-08-20 _chem_comp.pdbx_modified_date 2014-11-14 _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 592.449 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 3J0 _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 4R4T _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 3J0 C10 C10 C 0 1 Y N N 4.920 8.367 0.620 6.108 -1.120 0.359 C10 3J0 1 3J0 C13 C13 C 0 1 Y N N 4.903 9.734 3.051 4.050 0.610 1.077 C13 3J0 2 3J0 C15 C15 C 0 1 N N N 2.799 10.951 2.406 2.676 -1.316 1.849 C15 3J0 3 3J0 C20 C20 C 0 1 Y N N -1.132 12.284 1.814 -1.328 0.631 2.427 C20 3J0 4 3J0 C21 C21 C 0 1 Y N N -2.360 11.878 1.280 -2.402 1.388 2.005 C21 3J0 5 3J0 C22 C22 C 0 1 Y N N -2.411 11.400 -0.037 -3.079 1.043 0.835 C22 3J0 6 3J0 C24 C24 C 0 1 Y N N -0.025 11.764 -0.304 -1.585 -0.812 0.527 C24 3J0 7 3J0 C26 C26 C 0 1 Y N N -4.094 11.182 -1.970 -4.454 3.173 0.638 C26 3J0 8 3J0 O01 O01 O 0 1 N N N 9.149 3.927 -1.027 11.148 -0.785 -1.842 O01 3J0 9 3J0 C02 C02 C 0 1 N N N 8.147 4.665 -0.989 10.803 0.519 -1.812 C02 3J0 10 3J0 C03 C03 C 0 1 Y N N 7.952 5.631 0.146 9.495 0.918 -1.288 C03 3J0 11 3J0 O04 O04 O 0 1 N N N 7.247 4.648 -1.873 11.578 1.363 -2.219 O04 3J0 12 3J0 C05 C05 C 0 1 Y N N 8.779 5.827 1.266 9.015 2.208 -1.206 C05 3J0 13 3J0 C06 C06 C 0 1 Y N N 8.118 6.870 2.030 7.735 2.128 -0.649 C06 3J0 14 3J0 C07 C07 C 0 1 Y N N 6.964 7.183 1.267 7.482 0.806 -0.414 C07 3J0 15 3J0 O08 O08 O 0 1 Y N N 6.901 6.429 0.201 8.546 0.087 -0.809 O08 3J0 16 3J0 C09 C09 C 0 1 Y N N 5.904 8.164 1.560 6.242 0.259 0.170 C09 3J0 17 3J0 C11 C11 C 0 1 Y N N 3.900 9.288 0.894 4.956 -1.629 0.901 C11 3J0 18 3J0 C12 C12 C 0 1 Y N N 3.913 9.954 2.098 3.916 -0.769 1.266 C12 3J0 19 3J0 C14 C14 C 0 1 Y N N 5.901 8.828 2.785 5.201 1.118 0.534 C14 3J0 20 3J0 N16 N16 N 0 1 N N N 2.470 11.842 1.339 1.490 -0.740 1.572 N16 3J0 21 3J0 S17 S17 S 0 1 N N N 1.889 10.752 3.785 2.745 -2.683 2.878 S17 3J0 22 3J0 C18 C18 C 0 1 N N N 1.283 12.686 1.637 0.259 -1.284 2.151 C18 3J0 23 3J0 C19 C19 C 0 1 Y N N 0.021 12.238 1.032 -0.919 -0.465 1.689 C19 3J0 24 3J0 C23 C23 C 0 1 Y N N -1.253 11.355 -0.839 -2.664 -0.067 0.098 C23 3J0 25 3J0 C25 C25 C 0 1 Y N N -3.740 10.978 -0.633 -4.231 1.850 0.378 C25 3J0 26 3J0 C27 C27 C 0 1 Y N N -5.406 10.660 -2.062 -5.675 3.482 -0.002 C27 3J0 27 3J0 N28 N28 N 0 1 Y N N -5.752 10.230 -0.886 -6.103 2.380 -0.587 N28 3J0 28 3J0 N29 N29 N 0 1 Y N N -4.779 10.428 -0.032 -5.278 1.416 -0.386 N29 3J0 29 3J0 C30 C30 C 0 1 Y N N -4.868 10.052 1.318 -5.433 0.111 -0.871 C30 3J0 30 3J0 C31 C31 C 0 1 Y N N -4.196 8.912 1.733 -5.214 -0.973 -0.031 C31 3J0 31 3J0 C32 C32 C 0 1 Y N N -4.281 8.520 3.055 -5.368 -2.260 -0.511 C32 3J0 32 3J0 C33 C33 C 0 1 Y N N -5.038 9.256 3.965 -5.740 -2.468 -1.829 C33 3J0 33 3J0 C34 C34 C 0 1 Y N N -5.714 10.405 3.538 -5.958 -1.388 -2.668 C34 3J0 34 3J0 C35 C35 C 0 1 Y N N -5.633 10.803 2.215 -5.811 -0.101 -2.190 C35 3J0 35 3J0 CL6 CL6 CL 0 0 N N N -5.135 8.759 5.608 -5.933 -4.085 -2.430 CL6 3J0 36 3J0 CL7 CL7 CL 0 0 N N N -3.445 7.084 3.563 -5.095 -3.616 0.537 CL7 3J0 37 3J0 C38 C38 C 0 1 N N N -6.295 10.589 -3.306 -6.347 4.796 -0.013 C38 3J0 38 3J0 O39 O39 O 0 1 N N N -5.866 11.028 -4.434 -5.848 5.739 0.568 O39 3J0 39 3J0 O40 O40 O 0 1 N N N -7.446 10.065 -3.168 -7.515 4.949 -0.668 O40 3J0 40 3J0 H1 H1 H 0 1 N N N 4.934 7.825 -0.314 6.910 -1.785 0.073 H1 3J0 41 3J0 H2 H2 H 0 1 N N N 4.887 10.269 3.989 3.247 1.274 1.359 H2 3J0 42 3J0 H3 H3 H 0 1 N N N -1.077 12.634 2.834 -0.803 0.897 3.332 H3 3J0 43 3J0 H4 H4 H 0 1 N N N -3.259 11.932 1.876 -2.718 2.245 2.580 H4 3J0 44 3J0 H5 H5 H 0 1 N N N 0.874 11.719 -0.900 -1.260 -1.669 -0.045 H5 3J0 45 3J0 H6 H6 H 0 1 N N N -3.502 11.634 -2.752 -3.831 3.840 1.216 H6 3J0 46 3J0 H7 H7 H 0 1 N N N 9.111 3.380 -1.803 12.029 -0.950 -2.204 H7 3J0 47 3J0 H8 H8 H 0 1 N N N 9.700 5.316 1.505 9.530 3.107 -1.511 H8 3J0 48 3J0 H9 H9 H 0 1 N N N 8.433 7.308 2.966 7.072 2.955 -0.443 H9 3J0 49 3J0 H10 H10 H 0 1 N N N 3.117 9.472 0.173 4.852 -2.694 1.047 H10 3J0 50 3J0 H11 H11 H 0 1 N N N 6.672 8.633 3.515 5.305 2.184 0.388 H11 3J0 51 3J0 H12 H12 H 0 1 N N N 2.984 11.893 0.482 1.451 0.034 0.989 H12 3J0 52 3J0 H13 H13 H 0 1 N N N 1.491 13.703 1.274 0.132 -2.318 1.830 H13 3J0 53 3J0 H14 H14 H 0 1 N N N 1.147 12.707 2.728 0.322 -1.247 3.239 H14 3J0 54 3J0 H15 H15 H 0 1 N N N -1.312 11.007 -1.860 -3.183 -0.339 -0.809 H15 3J0 55 3J0 H16 H16 H 0 1 N N N -3.612 8.337 1.030 -4.924 -0.811 0.997 H16 3J0 56 3J0 H17 H17 H 0 1 N N N -6.298 10.981 4.241 -6.247 -1.553 -3.695 H17 3J0 57 3J0 H18 H18 H 0 1 N N N -6.156 11.686 1.879 -5.985 0.741 -2.844 H18 3J0 58 3J0 H19 H19 H 0 1 N N N -7.895 10.062 -4.005 -7.918 5.828 -0.648 H19 3J0 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 3J0 O39 C38 DOUB N N 1 3J0 C38 O40 SING N N 2 3J0 C38 C27 SING N N 3 3J0 C27 C26 SING Y N 4 3J0 C27 N28 DOUB Y N 5 3J0 C26 C25 DOUB Y N 6 3J0 O04 C02 DOUB N N 7 3J0 O01 C02 SING N N 8 3J0 C02 C03 SING N N 9 3J0 N28 N29 SING Y N 10 3J0 C23 C24 DOUB Y N 11 3J0 C23 C22 SING Y N 12 3J0 C25 C22 SING N N 13 3J0 C25 N29 SING Y N 14 3J0 C24 C19 SING Y N 15 3J0 C22 C21 DOUB Y N 16 3J0 N29 C30 SING N N 17 3J0 C03 O08 SING Y N 18 3J0 C03 C05 DOUB Y N 19 3J0 O08 C07 SING Y N 20 3J0 C10 C11 DOUB Y N 21 3J0 C10 C09 SING Y N 22 3J0 C11 C12 SING Y N 23 3J0 C19 C18 SING N N 24 3J0 C19 C20 DOUB Y N 25 3J0 C05 C06 SING Y N 26 3J0 C07 C09 SING N N 27 3J0 C07 C06 DOUB Y N 28 3J0 C21 C20 SING Y N 29 3J0 C30 C31 DOUB Y N 30 3J0 C30 C35 SING Y N 31 3J0 N16 C18 SING N N 32 3J0 N16 C15 SING N N 33 3J0 C09 C14 DOUB Y N 34 3J0 C31 C32 SING Y N 35 3J0 C12 C15 SING N N 36 3J0 C12 C13 DOUB Y N 37 3J0 C35 C34 DOUB Y N 38 3J0 C15 S17 DOUB N N 39 3J0 C14 C13 SING Y N 40 3J0 C32 CL7 SING N N 41 3J0 C32 C33 DOUB Y N 42 3J0 C34 C33 SING Y N 43 3J0 C33 CL6 SING N N 44 3J0 C10 H1 SING N N 45 3J0 C13 H2 SING N N 46 3J0 C20 H3 SING N N 47 3J0 C21 H4 SING N N 48 3J0 C24 H5 SING N N 49 3J0 C26 H6 SING N N 50 3J0 O01 H7 SING N N 51 3J0 C05 H8 SING N N 52 3J0 C06 H9 SING N N 53 3J0 C11 H10 SING N N 54 3J0 C14 H11 SING N N 55 3J0 N16 H12 SING N N 56 3J0 C18 H13 SING N N 57 3J0 C18 H14 SING N N 58 3J0 C23 H15 SING N N 59 3J0 C31 H16 SING N N 60 3J0 C34 H17 SING N N 61 3J0 C35 H18 SING N N 62 3J0 O40 H19 SING N N 63 # 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 3J0 SMILES ACDLabs 12.01 "O=C(O)c2nn(c1ccc(Cl)c(Cl)c1)c(c2)c3ccc(cc3)CNC(=S)c4ccc(cc4)c5oc(C(=O)O)cc5" 3J0 InChI InChI 1.03 "InChI=1S/C29H19Cl2N3O5S/c30-21-10-9-20(13-22(21)31)34-24(14-23(33-34)28(35)36)17-3-1-16(2-4-17)15-32-27(40)19-7-5-18(6-8-19)25-11-12-26(39-25)29(37)38/h1-14H,15H2,(H,32,40)(H,35,36)(H,37,38)" 3J0 InChIKey InChI 1.03 KWYNKWNVQJPKES-UHFFFAOYSA-N 3J0 SMILES_CANONICAL CACTVS 3.385 "OC(=O)c1oc(cc1)c2ccc(cc2)C(=S)NCc3ccc(cc3)c4cc(nn4c5ccc(Cl)c(Cl)c5)C(O)=O" 3J0 SMILES CACTVS 3.385 "OC(=O)c1oc(cc1)c2ccc(cc2)C(=S)NCc3ccc(cc3)c4cc(nn4c5ccc(Cl)c(Cl)c5)C(O)=O" 3J0 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "c1cc(ccc1CNC(=S)c2ccc(cc2)c3ccc(o3)C(=O)O)c4cc(nn4c5ccc(c(c5)Cl)Cl)C(=O)O" 3J0 SMILES "OpenEye OEToolkits" 1.7.6 "c1cc(ccc1CNC(=S)c2ccc(cc2)c3ccc(o3)C(=O)O)c4cc(nn4c5ccc(c(c5)Cl)Cl)C(=O)O" # 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 3J0 "SYSTEMATIC NAME" ACDLabs 12.01 "5-{4-[({[4-(5-carboxyfuran-2-yl)phenyl]carbonothioyl}amino)methyl]phenyl}-1-(3,4-dichlorophenyl)-1H-pyrazole-3-carboxylic acid" 3J0 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "5-[4-[[[4-(5-carboxyfuran-2-yl)phenyl]carbothioylamino]methyl]phenyl]-1-(3,4-dichlorophenyl)pyrazole-3-carboxylic acid" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 3J0 "Create component" 2014-08-20 RCSB 3J0 "Initial release" 2014-11-19 RCSB #