data_2EE # _chem_comp.id 2EE _chem_comp.name "1-(3-{[2-(benzyloxy)-5-chloro-3-(prop-2-en-1-yl)benzyl]amino}propyl)-3-thiophen-3-ylurea" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C25 H28 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 2013-09-27 _chem_comp.pdbx_modified_date 2014-04-25 _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 470.027 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 2EE _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 4MW6 _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 2EE CL CL CL 0 0 N N N -36.993 -15.011 -7.102 6.035 -4.215 -0.494 CL 2EE 1 2EE C5 C5 C 0 1 Y N N -38.698 -14.678 -7.238 5.253 -2.690 -0.220 C5 2EE 2 2EE C4 C4 C 0 1 Y N N -39.596 -15.713 -7.097 5.850 -1.520 -0.655 C4 2EE 3 2EE C6 C6 C 0 1 Y N N -39.118 -13.380 -7.437 4.031 -2.646 0.428 C6 2EE 4 2EE C7 C7 C 0 1 Y N N -40.481 -13.085 -7.455 3.407 -1.433 0.646 C7 2EE 5 2EE C8 C8 C 0 1 Y N N -41.391 -14.129 -7.229 4.006 -0.258 0.215 C8 2EE 6 2EE O O O 0 1 N N N -42.734 -13.805 -7.001 3.394 0.936 0.429 O 2EE 7 2EE C9 C9 C 0 1 N N N -43.749 -14.809 -7.166 2.547 1.427 -0.613 C9 2EE 8 2EE C10 C10 C 0 1 Y N N -45.150 -14.268 -7.189 2.054 2.804 -0.252 C10 2EE 9 2EE C15 C15 C 0 1 Y N N -45.569 -13.296 -6.292 2.778 3.919 -0.632 C15 2EE 10 2EE C14 C14 C 0 1 Y N N -46.907 -12.947 -6.201 2.326 5.182 -0.301 C14 2EE 11 2EE C13 C13 C 0 1 Y N N -47.840 -13.555 -7.014 1.149 5.332 0.409 C13 2EE 12 2EE C12 C12 C 0 1 Y N N -47.434 -14.500 -7.928 0.425 4.217 0.789 C12 2EE 13 2EE C11 C11 C 0 1 Y N N -46.097 -14.849 -8.021 0.874 2.954 0.453 C11 2EE 14 2EE C3 C3 C 0 1 Y N N -40.966 -15.458 -7.105 5.229 -0.305 -0.438 C3 2EE 15 2EE C2 C2 C 0 1 N N N -41.783 -16.736 -7.132 5.882 0.970 -0.907 C2 2EE 16 2EE C1 C1 C 0 1 N N N -41.309 -17.660 -6.159 6.671 1.576 0.225 C1 2EE 17 2EE C C C 0 1 N N N -41.595 -17.656 -5.010 7.951 1.816 0.076 C 2EE 18 2EE C16 C16 C 0 1 N N N -40.967 -11.698 -7.820 2.075 -1.386 1.350 C16 2EE 19 2EE N N N 0 1 N N N -41.236 -11.524 -9.260 1.001 -1.245 0.358 N 2EE 20 2EE C17 C17 C 0 1 N N N -42.563 -10.955 -9.567 -0.314 -1.196 1.010 C17 2EE 21 2EE C18 C18 C 0 1 N N N -43.641 -12.016 -9.779 -1.405 -1.048 -0.053 C18 2EE 22 2EE C19 C19 C 0 1 N N N -44.314 -12.020 -11.145 -2.775 -0.997 0.626 C19 2EE 23 2EE N1 N1 N 0 1 N N N -43.615 -12.839 -12.132 -3.819 -0.856 -0.392 N1 2EE 24 2EE C20 C20 C 0 1 N N N -44.257 -13.681 -12.971 -5.114 -0.789 -0.024 C20 2EE 25 2EE O1 O1 O 0 1 N N N -45.468 -13.606 -13.204 -5.416 -0.846 1.153 O1 2EE 26 2EE N2 N2 N 0 1 N N N -43.440 -14.630 -13.602 -6.075 -0.659 -0.960 N2 2EE 27 2EE C21 C21 C 0 1 Y N N -43.835 -15.688 -14.495 -7.417 -0.484 -0.572 C21 2EE 28 2EE C24 C24 C 0 1 Y N N -42.829 -16.586 -14.976 -7.939 -1.039 0.589 C24 2EE 29 2EE C23 C23 C 0 1 Y N N -43.304 -17.565 -15.776 -9.228 -0.776 0.807 C23 2EE 30 2EE S S S 0 1 Y N N -45.011 -17.425 -15.957 -9.858 0.224 -0.496 S 2EE 31 2EE C22 C22 C 0 1 Y N N -45.089 -16.038 -14.968 -8.288 0.235 -1.290 C22 2EE 32 2EE H1 H1 H 0 1 N N N -39.237 -16.725 -6.980 6.802 -1.556 -1.163 H1 2EE 33 2EE H2 H2 H 0 1 N N N -38.392 -12.593 -7.579 3.565 -3.561 0.763 H2 2EE 34 2EE H3 H3 H 0 1 N N N -43.668 -15.522 -6.332 3.109 1.474 -1.546 H3 2EE 35 2EE H4 H4 H 0 1 N N N -43.565 -15.333 -8.116 1.696 0.757 -0.735 H4 2EE 36 2EE H5 H5 H 0 1 N N N -44.845 -12.806 -5.658 3.697 3.802 -1.187 H5 2EE 37 2EE H6 H6 H 0 1 N N N -47.220 -12.196 -5.491 2.891 6.053 -0.598 H6 2EE 38 2EE H7 H7 H 0 1 N N N -48.884 -13.291 -6.934 0.796 6.319 0.668 H7 2EE 39 2EE H8 H8 H 0 1 N N N -48.160 -14.971 -8.575 -0.494 4.333 1.344 H8 2EE 40 2EE H9 H9 H 0 1 N N N -45.787 -15.583 -8.750 0.309 2.083 0.750 H9 2EE 41 2EE H10 H10 H 0 1 N N N -42.835 -16.496 -6.919 6.550 0.751 -1.740 H10 2EE 42 2EE H11 H11 H 0 1 N N N -41.706 -17.192 -8.130 5.115 1.673 -1.232 H11 2EE 43 2EE H12 H12 H 0 1 N N N -40.631 -18.430 -6.497 6.183 1.811 1.159 H12 2EE 44 2EE H13 H13 H 0 1 N N N -41.182 -18.402 -4.348 8.439 1.580 -0.858 H13 2EE 45 2EE H14 H14 H 0 1 N N N -42.269 -16.906 -4.624 8.516 2.250 0.887 H14 2EE 46 2EE H15 H15 H 0 1 N N N -40.198 -10.971 -7.520 1.930 -2.308 1.914 H15 2EE 47 2EE H16 H16 H 0 1 N N N -41.896 -11.499 -7.266 2.055 -0.536 2.032 H16 2EE 48 2EE H17 H17 H 0 1 N N N -41.170 -12.419 -9.701 1.039 -1.987 -0.324 H17 2EE 49 2EE H19 H19 H 0 1 N N N -42.481 -10.353 -10.484 -0.476 -2.116 1.571 H19 2EE 50 2EE H20 H20 H 0 1 N N N -42.868 -10.310 -8.730 -0.352 -0.344 1.689 H20 2EE 51 2EE H21 H21 H 0 1 N N N -44.421 -11.859 -9.020 -1.243 -0.128 -0.614 H21 2EE 52 2EE H22 H22 H 0 1 N N N -43.177 -13.002 -9.630 -1.368 -1.900 -0.732 H22 2EE 53 2EE H23 H23 H 0 1 N N N -44.356 -10.985 -11.517 -2.937 -1.917 1.188 H23 2EE 54 2EE H24 H24 H 0 1 N N N -45.336 -12.410 -11.029 -2.812 -0.145 1.305 H24 2EE 55 2EE H25 H25 H 0 1 N N N -42.619 -12.774 -12.189 -3.579 -0.810 -1.330 H25 2EE 56 2EE H26 H26 H 0 1 N N N -42.461 -14.564 -13.408 -5.842 -0.686 -1.901 H26 2EE 57 2EE H27 H27 H 0 1 N N N -41.784 -16.489 -14.722 -7.346 -1.640 1.263 H27 2EE 58 2EE H28 H28 H 0 1 N N N -42.697 -18.330 -16.238 -9.799 -1.123 1.655 H28 2EE 59 2EE H29 H29 H 0 1 N N N -45.998 -15.502 -14.740 -8.062 0.740 -2.217 H29 2EE 60 # 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 2EE S C23 SING Y N 1 2EE S C22 SING Y N 2 2EE C23 C24 DOUB Y N 3 2EE C24 C21 SING Y N 4 2EE C22 C21 DOUB Y N 5 2EE C21 N2 SING N N 6 2EE N2 C20 SING N N 7 2EE O1 C20 DOUB N N 8 2EE C20 N1 SING N N 9 2EE N1 C19 SING N N 10 2EE C19 C18 SING N N 11 2EE C18 C17 SING N N 12 2EE C17 N SING N N 13 2EE N C16 SING N N 14 2EE C11 C12 DOUB Y N 15 2EE C11 C10 SING Y N 16 2EE C12 C13 SING Y N 17 2EE C16 C7 SING N N 18 2EE C7 C6 DOUB Y N 19 2EE C7 C8 SING Y N 20 2EE C6 C5 SING Y N 21 2EE C5 CL SING N N 22 2EE C5 C4 DOUB Y N 23 2EE C8 C3 DOUB Y N 24 2EE C8 O SING N N 25 2EE C10 C9 SING N N 26 2EE C10 C15 DOUB Y N 27 2EE C9 O SING N N 28 2EE C2 C3 SING N N 29 2EE C2 C1 SING N N 30 2EE C3 C4 SING Y N 31 2EE C13 C14 DOUB Y N 32 2EE C15 C14 SING Y N 33 2EE C1 C DOUB N N 34 2EE C4 H1 SING N N 35 2EE C6 H2 SING N N 36 2EE C9 H3 SING N N 37 2EE C9 H4 SING N N 38 2EE C15 H5 SING N N 39 2EE C14 H6 SING N N 40 2EE C13 H7 SING N N 41 2EE C12 H8 SING N N 42 2EE C11 H9 SING N N 43 2EE C2 H10 SING N N 44 2EE C2 H11 SING N N 45 2EE C1 H12 SING N N 46 2EE C H13 SING N N 47 2EE C H14 SING N N 48 2EE C16 H15 SING N N 49 2EE C16 H16 SING N N 50 2EE N H17 SING N N 51 2EE C17 H19 SING N N 52 2EE C17 H20 SING N N 53 2EE C18 H21 SING N N 54 2EE C18 H22 SING N N 55 2EE C19 H23 SING N N 56 2EE C19 H24 SING N N 57 2EE N1 H25 SING N N 58 2EE N2 H26 SING N N 59 2EE C24 H27 SING N N 60 2EE C23 H28 SING N N 61 2EE C22 H29 SING N N 62 # 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 2EE SMILES ACDLabs 12.01 "O=C(NCCCNCc2cc(Cl)cc(c2OCc1ccccc1)C/C=C)Nc3ccsc3" 2EE InChI InChI 1.03 "InChI=1S/C25H28ClN3O2S/c1-2-7-20-14-22(26)15-21(24(20)31-17-19-8-4-3-5-9-19)16-27-11-6-12-28-25(30)29-23-10-13-32-18-23/h2-5,8-10,13-15,18,27H,1,6-7,11-12,16-17H2,(H2,28,29,30)" 2EE InChIKey InChI 1.03 PTVMLFAESGWFGV-UHFFFAOYSA-N 2EE SMILES_CANONICAL CACTVS 3.385 "Clc1cc(CNCCCNC(=O)Nc2cscc2)c(OCc3ccccc3)c(CC=C)c1" 2EE SMILES CACTVS 3.385 "Clc1cc(CNCCCNC(=O)Nc2cscc2)c(OCc3ccccc3)c(CC=C)c1" 2EE SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "C=CCc1cc(cc(c1OCc2ccccc2)CNCCCNC(=O)Nc3ccsc3)Cl" 2EE SMILES "OpenEye OEToolkits" 1.7.6 "C=CCc1cc(cc(c1OCc2ccccc2)CNCCCNC(=O)Nc3ccsc3)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 2EE "SYSTEMATIC NAME" ACDLabs 12.01 "1-(3-{[2-(benzyloxy)-5-chloro-3-(prop-2-en-1-yl)benzyl]amino}propyl)-3-thiophen-3-ylurea" 2EE "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "1-[3-[(5-chloranyl-2-phenylmethoxy-3-prop-2-enyl-phenyl)methylamino]propyl]-3-thiophen-3-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 2EE "Create component" 2013-09-27 RCSB 2EE "Initial release" 2014-04-30 RCSB #