data_JPR # _chem_comp.id JPR _chem_comp.name "1-(3-chloro-4-methylphenyl)-3-{2-[({5-[(dimethylamino)methyl]-2-furyl}methyl)thio]ethyl}urea" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C18 H24 Cl N3 O2 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2007-09-11 _chem_comp.pdbx_modified_date 2011-06-04 _chem_comp.pdbx_ambiguous_flag ? _chem_comp.pdbx_release_status REL _chem_comp.pdbx_replaced_by ? _chem_comp.pdbx_replaces ? _chem_comp.formula_weight 381.920 _chem_comp.one_letter_code ? _chem_comp.three_letter_code JPR _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 2JPR _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 JPR CL1 CL1 CL 0 0 N N N -23.878 12.316 -5.766 6.904 2.637 -0.210 CL1 JPR 1 JPR C1 C1 C 0 1 N N N -23.190 13.167 -2.851 9.130 0.611 -0.238 C1 JPR 2 JPR N1 N1 N 0 1 N N N -28.690 12.260 -4.163 3.916 -1.417 0.707 N1 JPR 3 JPR O1 O1 O 0 1 N N N -29.950 12.570 -2.302 3.012 0.059 -0.686 O1 JPR 4 JPR S1 S1 S 0 1 N N N -32.701 10.574 -6.307 -2.273 -0.486 -0.478 S1 JPR 5 JPR C2 C2 C 0 1 Y N N -24.652 13.058 -3.239 7.745 0.073 0.013 C2 JPR 6 JPR N2 N2 N 0 1 N N N -30.852 11.877 -4.233 1.604 -1.249 0.428 N2 JPR 7 JPR O2 O2 O 0 1 Y N N -35.917 8.856 -5.404 -5.679 0.183 0.201 O2 JPR 8 JPR C3 C3 C 0 1 Y N N -25.628 13.326 -2.283 7.558 -1.281 0.218 C3 JPR 9 JPR N3 N3 N 0 1 N N N -36.809 7.820 -2.477 -8.878 0.888 0.533 N3 JPR 10 JPR C4 C4 C 0 1 Y N N -25.039 12.641 -4.517 6.663 0.936 0.042 C4 JPR 11 JPR C5 C5 C 0 1 Y N N -26.971 13.091 -2.560 6.290 -1.778 0.448 C5 JPR 12 JPR C6 C6 C 0 1 Y N N -26.386 12.442 -4.802 5.392 0.445 0.272 C6 JPR 13 JPR C7 C7 C 0 1 Y N N -27.349 12.596 -3.807 5.201 -0.916 0.474 C7 JPR 14 JPR C8 C8 C 0 1 N N N -29.833 12.283 -3.472 2.850 -0.836 0.121 C8 JPR 15 JPR C9 C9 C 0 1 N N N -32.246 11.787 -3.784 0.445 -0.618 -0.209 C9 JPR 16 JPR C10 C10 C 0 1 N N N -33.039 10.686 -4.511 -0.839 -1.267 0.311 C10 JPR 17 JPR C11 C11 C 0 1 N N N -34.298 9.947 -6.955 -3.675 -1.375 0.254 C11 JPR 18 JPR C12 C12 C 0 1 Y N N -34.769 8.766 -6.156 -4.963 -0.832 -0.310 C12 JPR 19 JPR C13 C13 C 0 1 Y N N -34.125 7.562 -6.076 -5.592 -1.283 -1.411 C13 JPR 20 JPR C14 C14 C 0 1 Y N N -34.914 6.786 -5.175 -6.753 -0.494 -1.572 C14 JPR 21 JPR C15 C15 C 0 1 Y N N -35.949 7.611 -4.820 -6.765 0.393 -0.561 C15 JPR 22 JPR C16 C16 C 0 1 N N N -37.048 7.239 -3.858 -7.819 1.443 -0.322 C16 JPR 23 JPR C17 C17 C 0 1 N N N -37.024 9.321 -2.461 -8.368 0.592 1.878 C17 JPR 24 JPR C18 C18 C 0 1 N N N -37.695 7.150 -1.448 -10.033 1.794 0.595 C18 JPR 25 JPR H11 1H1 H 0 1 N N N -22.570 13.193 -3.759 9.334 0.605 -1.309 H11 JPR 26 JPR H12 2H1 H 0 1 N N N -23.032 14.089 -2.273 9.197 1.632 0.139 H12 JPR 27 JPR H13A 3H1 H 0 0 N N N -22.907 12.297 -2.240 9.861 -0.014 0.274 H13A JPR 28 JPR HN1 HN1 H 0 1 N N N -28.793 11.949 -5.108 3.792 -2.181 1.291 HN1 JPR 29 JPR HN2 HN2 H 0 1 N N N -30.651 11.615 -5.177 1.474 -1.963 1.071 HN2 JPR 30 JPR H3 H3 H 0 1 N N N -25.340 13.719 -1.319 8.404 -1.952 0.199 H3 JPR 31 JPR H5 H5 H 0 1 N N N -27.721 13.292 -1.809 6.144 -2.836 0.608 H5 JPR 32 JPR H6 H6 H 0 1 N N N -26.687 12.166 -5.802 4.548 1.118 0.296 H6 JPR 33 JPR H91 1H9 H 0 1 N N N -32.736 12.753 -3.979 0.436 0.446 0.026 H91 JPR 34 JPR H92 2H9 H 0 1 N N N -32.235 11.536 -2.713 0.508 -0.752 -1.289 H92 JPR 35 JPR H101 1H10 H 0 0 N N N -34.110 10.900 -4.382 -0.901 -1.134 1.391 H101 JPR 36 JPR H102 2H10 H 0 0 N N N -32.729 9.727 -4.069 -0.829 -2.332 0.076 H102 JPR 37 JPR H111 1H11 H 0 0 N N N -35.050 10.747 -6.891 -3.595 -2.436 0.020 H111 JPR 38 JPR H112 2H11 H 0 0 N N N -34.158 9.634 -8.000 -3.667 -1.239 1.335 H112 JPR 39 JPR H13 H13 H 0 1 N N N -33.219 7.264 -6.583 -5.270 -2.093 -2.050 H13 JPR 40 JPR H14 H14 H 0 1 N N N -34.735 5.773 -4.846 -7.489 -0.584 -2.357 H14 JPR 41 JPR H161 1H16 H 0 0 N N N -38.002 7.628 -4.244 -8.247 1.752 -1.275 H161 JPR 42 JPR H162 2H16 H 0 0 N N N -37.070 6.143 -3.770 -7.369 2.304 0.171 H162 JPR 43 JPR H171 1H17 H 0 0 N N N -37.076 9.673 -1.420 -9.153 0.119 2.468 H171 JPR 44 JPR H172 2H17 H 0 0 N N N -36.187 9.817 -2.974 -7.514 -0.080 1.803 H172 JPR 45 JPR H173 3H17 H 0 0 N N N -37.965 9.562 -2.977 -8.060 1.519 2.362 H173 JPR 46 JPR H181 1H18 H 0 0 N N N -37.124 6.988 -0.522 -9.720 2.754 1.005 H181 JPR 47 JPR H182 2H18 H 0 0 N N N -38.562 7.793 -1.236 -10.434 1.941 -0.408 H182 JPR 48 JPR H183 3H18 H 0 0 N N N -38.043 6.182 -1.839 -10.802 1.360 1.234 H183 JPR 49 # 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 JPR C11 S1 SING N N 1 JPR C11 C12 SING N N 2 JPR S1 C10 SING N N 3 JPR C12 C13 DOUB Y N 4 JPR C12 O2 SING Y N 5 JPR C13 C14 SING Y N 6 JPR CL1 C4 SING N N 7 JPR O2 C15 SING Y N 8 JPR C14 C15 DOUB Y N 9 JPR C15 C16 SING N N 10 JPR C6 C4 DOUB Y N 11 JPR C6 C7 SING Y N 12 JPR C4 C2 SING Y N 13 JPR C10 C9 SING N N 14 JPR N2 C9 SING N N 15 JPR N2 C8 SING N N 16 JPR N1 C7 SING N N 17 JPR N1 C8 SING N N 18 JPR C16 N3 SING N N 19 JPR C7 C5 DOUB Y N 20 JPR C8 O1 DOUB N N 21 JPR C2 C1 SING N N 22 JPR C2 C3 DOUB Y N 23 JPR C5 C3 SING Y N 24 JPR N3 C17 SING N N 25 JPR N3 C18 SING N N 26 JPR C1 H11 SING N N 27 JPR C1 H12 SING N N 28 JPR C1 H13A SING N N 29 JPR N1 HN1 SING N N 30 JPR N2 HN2 SING N N 31 JPR C3 H3 SING N N 32 JPR C5 H5 SING N N 33 JPR C6 H6 SING N N 34 JPR C9 H91 SING N N 35 JPR C9 H92 SING N N 36 JPR C10 H101 SING N N 37 JPR C10 H102 SING N N 38 JPR C11 H111 SING N N 39 JPR C11 H112 SING N N 40 JPR C13 H13 SING N N 41 JPR C14 H14 SING N N 42 JPR C16 H161 SING N N 43 JPR C16 H162 SING N N 44 JPR C17 H171 SING N N 45 JPR C17 H172 SING N N 46 JPR C17 H173 SING N N 47 JPR C18 H181 SING N N 48 JPR C18 H182 SING N N 49 JPR C18 H183 SING N N 50 # 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 JPR SMILES ACDLabs 10.04 "Clc1c(ccc(c1)NC(=O)NCCSCc2oc(cc2)CN(C)C)C" JPR SMILES_CANONICAL CACTVS 3.341 "CN(C)Cc1oc(CSCCNC(=O)Nc2ccc(C)c(Cl)c2)cc1" JPR SMILES CACTVS 3.341 "CN(C)Cc1oc(CSCCNC(=O)Nc2ccc(C)c(Cl)c2)cc1" JPR SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "Cc1ccc(cc1Cl)NC(=O)NCCSCc2ccc(o2)CN(C)C" JPR SMILES "OpenEye OEToolkits" 1.5.0 "Cc1ccc(cc1Cl)NC(=O)NCCSCc2ccc(o2)CN(C)C" JPR InChI InChI 1.03 "InChI=1S/C18H24ClN3O2S/c1-13-4-5-14(10-17(13)19)21-18(23)20-8-9-25-12-16-7-6-15(24-16)11-22(2)3/h4-7,10H,8-9,11-12H2,1-3H3,(H2,20,21,23)" JPR InChIKey InChI 1.03 WEYNBWVKOYCCQT-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 JPR "SYSTEMATIC NAME" ACDLabs 10.04 "1-(3-chloro-4-methylphenyl)-3-{2-[({5-[(dimethylamino)methyl]furan-2-yl}methyl)sulfanyl]ethyl}urea" JPR "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "3-(3-chloro-4-methyl-phenyl)-1-[2-[[5-(dimethylaminomethyl)furan-2-yl]methylsulfanyl]ethyl]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 JPR "Create component" 2007-09-11 RCSB JPR "Modify aromatic_flag" 2011-06-04 RCSB JPR "Modify descriptor" 2011-06-04 RCSB #