data_2EM # _chem_comp.id 2EM _chem_comp.name "1-(3-{[(2-methyl-1-benzothiophen-3-yl)methyl]amino}propyl)-3-thiophen-3-ylurea" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C18 H21 N3 O S2" _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 359.509 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 2EM _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 4MWC _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 2EM O O O 0 1 N N N -45.589 13.481 13.236 4.417 -0.380 1.115 O 2EM 1 2EM C7 C7 C 0 1 N N N -44.392 13.662 13.011 4.135 -0.152 -0.045 C7 2EM 2 2EM N2 N2 N 0 1 N N N -43.658 14.657 13.644 5.114 0.073 -0.945 N2 2EM 3 2EM C8 C8 C 0 1 Y N N -44.107 15.675 14.517 6.455 0.141 -0.523 C8 2EM 4 2EM C11 C11 C 0 1 Y N N -43.133 16.525 15.129 6.941 -0.593 0.550 C11 2EM 5 2EM C10 C10 C 0 1 Y N N -43.674 17.485 15.909 8.235 -0.411 0.815 C10 2EM 6 2EM S S S 0 1 Y N N -45.381 17.382 15.905 8.918 0.741 -0.326 S 2EM 7 2EM C9 C9 C 0 1 Y N N -45.391 16.038 14.868 7.363 0.915 -1.129 C9 2EM 8 2EM N1 N1 N 0 1 N N N -43.678 12.880 12.181 2.845 -0.128 -0.433 N1 2EM 9 2EM C6 C6 C 0 1 N N N -44.288 11.814 11.398 1.782 -0.377 0.543 C6 2EM 10 2EM C5 C5 C 0 1 N N N -43.330 11.225 10.381 0.421 -0.293 -0.151 C5 2EM 11 2EM C4 C4 C 0 1 N N N -43.133 12.135 9.194 -0.689 -0.554 0.868 C4 2EM 12 2EM N N N 0 1 N N N -42.314 11.530 8.145 -1.996 -0.473 0.201 N 2EM 13 2EM C3 C3 C 0 1 N N N -42.068 12.296 6.912 -3.088 -0.718 1.152 C3 2EM 14 2EM C2 C2 C 0 1 Y N N -41.687 13.747 7.092 -4.410 -0.627 0.433 C2 2EM 15 2EM C12 C12 C 0 1 Y N N -40.303 14.119 7.065 -5.146 0.620 0.304 C12 2EM 16 2EM C17 C17 C 0 1 Y N N -39.123 13.383 6.966 -4.816 1.907 0.781 C17 2EM 17 2EM C16 C16 C 0 1 Y N N -37.897 14.032 6.959 -5.648 2.961 0.555 C16 2EM 18 2EM C15 C15 C 0 1 Y N N -37.827 15.409 7.050 -6.833 2.787 -0.147 C15 2EM 19 2EM C14 C14 C 0 1 Y N N -38.980 16.164 7.152 -7.179 1.545 -0.623 C14 2EM 20 2EM C13 C13 C 0 1 Y N N -40.213 15.519 7.156 -6.339 0.449 -0.402 C13 2EM 21 2EM S1 S1 S 0 1 Y N N -41.776 16.272 7.263 -6.508 -1.236 -0.879 S1 2EM 22 2EM C1 C1 C 0 1 Y N N -42.590 14.740 7.203 -4.984 -1.671 -0.131 C1 2EM 23 2EM C C C 0 1 N N N -44.084 14.730 7.272 -4.404 -3.062 -0.131 C 2EM 24 2EM H1 H1 H 0 1 N N N -42.676 14.653 13.456 4.893 0.187 -1.883 H1 2EM 25 2EM H2 H2 H 0 1 N N N -42.069 16.410 14.982 6.318 -1.261 1.126 H2 2EM 26 2EM H3 H3 H 0 1 N N N -43.106 18.219 16.461 8.782 -0.897 1.610 H3 2EM 27 2EM H4 H4 H 0 1 N N N -46.284 15.534 14.528 7.170 1.551 -1.981 H4 2EM 28 2EM H5 H5 H 0 1 N N N -42.694 13.036 12.099 2.620 0.055 -1.359 H5 2EM 29 2EM H6 H6 H 0 1 N N N -45.161 12.221 10.867 1.909 -1.371 0.973 H6 2EM 30 2EM H7 H7 H 0 1 N N N -44.613 11.015 12.081 1.832 0.370 1.335 H7 2EM 31 2EM H8 H8 H 0 1 N N N -43.733 10.264 10.028 0.294 0.701 -0.581 H8 2EM 32 2EM H9 H9 H 0 1 N N N -42.357 11.058 10.866 0.370 -1.041 -0.943 H9 2EM 33 2EM H10 H10 H 0 1 N N N -42.641 13.057 9.536 -0.562 -1.547 1.298 H10 2EM 34 2EM H11 H11 H 0 1 N N N -44.119 12.381 8.772 -0.638 0.194 1.660 H11 2EM 35 2EM H12 H12 H 0 1 N N N -42.761 10.677 7.877 -2.044 -1.112 -0.578 H12 2EM 36 2EM H14 H14 H 0 1 N N N -42.986 12.263 6.308 -2.977 -1.713 1.584 H14 2EM 37 2EM H15 H15 H 0 1 N N N -41.252 11.800 6.366 -3.054 0.028 1.946 H15 2EM 38 2EM H16 H16 H 0 1 N N N -39.164 12.306 6.895 -3.897 2.057 1.329 H16 2EM 39 2EM H17 H17 H 0 1 N N N -36.987 13.455 6.882 -5.383 3.940 0.926 H17 2EM 40 2EM H18 H18 H 0 1 N N N -36.864 15.899 7.041 -7.485 3.631 -0.319 H18 2EM 41 2EM H19 H19 H 0 1 N N N -38.925 17.240 7.228 -8.102 1.415 -1.168 H19 2EM 42 2EM H20 H20 H 0 1 N N N -44.455 15.762 7.355 -4.757 -3.602 0.748 H20 2EM 43 2EM H21 H21 H 0 1 N N N -44.490 14.267 6.360 -4.721 -3.588 -1.032 H21 2EM 44 2EM H22 H22 H 0 1 N N N -44.406 14.153 8.151 -3.316 -3.003 -0.109 H22 2EM 45 # 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 2EM C3 C2 SING N N 1 2EM C3 N SING N N 2 2EM C16 C17 DOUB Y N 3 2EM C16 C15 SING Y N 4 2EM C17 C12 SING Y N 5 2EM C15 C14 DOUB Y N 6 2EM C12 C2 SING Y N 7 2EM C12 C13 DOUB Y N 8 2EM C2 C1 DOUB Y N 9 2EM C14 C13 SING Y N 10 2EM C13 S1 SING Y N 11 2EM C1 S1 SING Y N 12 2EM C1 C SING N N 13 2EM N C4 SING N N 14 2EM C4 C5 SING N N 15 2EM C5 C6 SING N N 16 2EM C6 N1 SING N N 17 2EM N1 C7 SING N N 18 2EM C7 O DOUB N N 19 2EM C7 N2 SING N N 20 2EM N2 C8 SING N N 21 2EM C8 C9 DOUB Y N 22 2EM C8 C11 SING Y N 23 2EM C9 S SING Y N 24 2EM C11 C10 DOUB Y N 25 2EM S C10 SING Y N 26 2EM N2 H1 SING N N 27 2EM C11 H2 SING N N 28 2EM C10 H3 SING N N 29 2EM C9 H4 SING N N 30 2EM N1 H5 SING N N 31 2EM C6 H6 SING N N 32 2EM C6 H7 SING N N 33 2EM C5 H8 SING N N 34 2EM C5 H9 SING N N 35 2EM C4 H10 SING N N 36 2EM C4 H11 SING N N 37 2EM N H12 SING N N 38 2EM C3 H14 SING N N 39 2EM C3 H15 SING N N 40 2EM C17 H16 SING N N 41 2EM C16 H17 SING N N 42 2EM C15 H18 SING N N 43 2EM C14 H19 SING N N 44 2EM C H20 SING N N 45 2EM C H21 SING N N 46 2EM C H22 SING N N 47 # 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 2EM SMILES ACDLabs 12.01 "O=C(Nc1ccsc1)NCCCNCc2c3ccccc3sc2C" 2EM InChI InChI 1.03 "InChI=1S/C18H21N3OS2/c1-13-16(15-5-2-3-6-17(15)24-13)11-19-8-4-9-20-18(22)21-14-7-10-23-12-14/h2-3,5-7,10,12,19H,4,8-9,11H2,1H3,(H2,20,21,22)" 2EM InChIKey InChI 1.03 ZZQDVOMENGYSEJ-UHFFFAOYSA-N 2EM SMILES_CANONICAL CACTVS 3.385 "Cc1sc2ccccc2c1CNCCCNC(=O)Nc3cscc3" 2EM SMILES CACTVS 3.385 "Cc1sc2ccccc2c1CNCCCNC(=O)Nc3cscc3" 2EM SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "Cc1c(c2ccccc2s1)CNCCCNC(=O)Nc3ccsc3" 2EM SMILES "OpenEye OEToolkits" 1.7.6 "Cc1c(c2ccccc2s1)CNCCCNC(=O)Nc3ccsc3" # 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 2EM "SYSTEMATIC NAME" ACDLabs 12.01 "1-(3-{[(2-methyl-1-benzothiophen-3-yl)methyl]amino}propyl)-3-thiophen-3-ylurea" 2EM "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "1-[3-[(2-methyl-1-benzothiophen-3-yl)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 2EM "Create component" 2013-09-27 RCSB 2EM "Initial release" 2014-04-30 RCSB #