data_2S4 # _chem_comp.id 2S4 _chem_comp.name "2-(3,4-dimethoxyphenyl)-N-[N-(4-methylbenzyl)carbamimidoyl]acetamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C19 H23 N3 O3" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2014-01-16 _chem_comp.pdbx_modified_date 2014-08-08 _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 341.404 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 2S4 _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 4OBZ _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 2S4 C1 C1 C 0 1 Y N N -31.393 1.326 -17.332 -3.810 0.916 -0.625 C1 2S4 1 2S4 C2 C2 C 0 1 Y N N -32.498 1.996 -17.869 -3.126 -0.227 -0.994 C2 2S4 2 2S4 C3 C3 C 0 1 Y N N -31.466 -0.066 -17.162 -5.094 0.821 -0.115 C3 2S4 3 2S4 C8 C8 C 0 1 N N N -30.188 -1.089 -15.363 -5.087 3.190 0.088 C8 2S4 4 2S4 C10 C10 C 0 1 N N N -33.985 -2.887 -17.080 -7.504 -1.840 0.642 C10 2S4 5 2S4 C11 C11 C 0 1 N N N -32.547 3.503 -18.049 -1.729 -0.122 -1.549 C11 2S4 6 2S4 C12 C12 C 0 1 N N N -33.380 4.070 -16.914 -0.733 -0.193 -0.420 C12 2S4 7 2S4 C14 C14 C 0 1 N N N -35.672 4.344 -16.087 1.500 -0.184 0.355 C14 2S4 8 2S4 C19 C19 C 0 1 Y N N -36.625 6.618 -13.389 5.212 -0.072 0.632 C19 2S4 9 2S4 C20 C20 C 0 1 Y N N -37.560 8.742 -13.997 7.174 -1.117 -0.256 C20 2S4 10 2S4 C21 C21 C 0 1 Y N N -37.115 9.269 -12.785 7.771 0.122 -0.395 C21 2S4 11 2S4 C22 C22 C 0 1 Y N N -37.315 7.416 -14.307 5.895 -1.214 0.258 C22 2S4 12 2S4 C24 C24 C 0 1 Y N N -36.207 7.137 -12.150 5.808 1.167 0.493 C24 2S4 13 2S4 O15 O15 O 0 1 N N N -32.851 4.452 -15.884 -1.120 -0.318 0.723 O15 2S4 14 2S4 C4 C4 C 0 1 Y N N -33.654 1.278 -18.172 -3.720 -1.467 -0.854 C4 2S4 15 2S4 C6 C6 C 0 1 Y N N -33.744 -0.087 -17.975 -5.002 -1.570 -0.345 C6 2S4 16 2S4 C5 C5 C 0 1 Y N N -32.653 -0.786 -17.465 -5.695 -0.427 0.020 C5 2S4 17 2S4 O9 O9 O 0 1 N N N -32.766 -2.159 -17.281 -6.956 -0.526 0.521 O9 2S4 18 2S4 O7 O7 O 0 1 N N N -30.357 -0.716 -16.724 -5.766 1.944 0.254 O7 2S4 19 2S4 N13 N13 N 0 1 N N N -34.751 3.997 -17.047 0.587 -0.119 -0.680 N13 2S4 20 2S4 N17 N17 N 0 1 N N N -36.872 4.180 -16.489 1.085 -0.318 1.582 N17 2S4 21 2S4 N16 N16 N 0 1 N N N -35.393 4.858 -14.822 2.847 -0.108 0.090 N16 2S4 22 2S4 C18 C18 C 0 1 N N N -36.402 5.170 -13.788 3.815 -0.178 1.187 C18 2S4 23 2S4 C23 C23 C 0 1 Y N N -36.425 8.479 -11.858 7.087 1.264 -0.022 C23 2S4 24 2S4 C25 C25 C 0 1 N N N -37.404 10.723 -12.497 9.167 0.228 -0.954 C25 2S4 25 2S4 H1 H1 H 0 1 N N N -30.502 1.869 -17.054 -3.341 1.883 -0.731 H1 2S4 26 2S4 H2 H2 H 0 1 N N N -29.222 -1.601 -15.240 -4.173 3.188 0.682 H2 2S4 27 2S4 H3 H3 H 0 1 N N N -30.209 -0.189 -14.731 -4.837 3.331 -0.964 H3 2S4 28 2S4 H4 H4 H 0 1 N N N -31.002 -1.766 -15.065 -5.733 4.003 0.420 H4 2S4 29 2S4 H5 H5 H 0 1 N N N -33.759 -3.957 -16.965 -7.542 -2.310 -0.340 H5 2S4 30 2S4 H6 H6 H 0 1 N N N -34.487 -2.519 -16.173 -6.878 -2.435 1.307 H6 2S4 31 2S4 H7 H7 H 0 1 N N N -34.645 -2.743 -17.948 -8.512 -1.776 1.053 H7 2S4 32 2S4 H8 H8 H 0 1 N N N -31.529 3.919 -18.013 -1.550 -0.943 -2.243 H8 2S4 33 2S4 H9 H9 H 0 1 N N N -33.010 3.751 -19.015 -1.616 0.828 -2.072 H9 2S4 34 2S4 H10 H10 H 0 1 N N N -38.096 9.369 -14.694 7.708 -2.009 -0.548 H10 2S4 35 2S4 H11 H11 H 0 1 N N N -37.652 7.003 -15.246 5.429 -2.182 0.368 H11 2S4 36 2S4 H12 H12 H 0 1 N N N -35.720 6.497 -11.430 5.274 2.059 0.785 H12 2S4 37 2S4 H13 H13 H 0 1 N N N -34.507 1.805 -18.574 -3.181 -2.359 -1.139 H13 2S4 38 2S4 H14 H14 H 0 1 N N N -34.658 -0.610 -18.216 -5.464 -2.540 -0.238 H14 2S4 39 2S4 H15 H15 H 0 1 N N N -35.107 3.662 -17.919 0.897 -0.019 -1.594 H15 2S4 40 2S4 H16 H16 H 0 1 N N N -37.540 4.460 -15.799 1.726 -0.364 2.309 H16 2S4 41 2S4 H17 H17 H 0 1 N N N -34.434 5.029 -14.596 3.156 -0.009 -0.824 H17 2S4 42 2S4 H18 H18 H 0 1 N N N -37.366 4.784 -14.151 3.703 -1.127 1.711 H18 2S4 43 2S4 H19 H19 H 0 1 N N N -36.109 4.626 -12.878 3.636 0.643 1.882 H19 2S4 44 2S4 H20 H20 H 0 1 N N N -36.068 8.905 -10.932 7.554 2.233 -0.130 H20 2S4 45 2S4 H21 H21 H 0 1 N N N -38.373 10.810 -11.983 9.117 0.333 -2.038 H21 2S4 46 2S4 H22 H22 H 0 1 N N N -36.611 11.134 -11.856 9.664 1.099 -0.527 H22 2S4 47 2S4 H23 H23 H 0 1 N N N -37.439 11.284 -13.443 9.728 -0.671 -0.701 H23 2S4 48 # 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 2S4 C4 C6 DOUB Y N 1 2S4 C4 C2 SING Y N 2 2S4 C11 C2 SING N N 3 2S4 C11 C12 SING N N 4 2S4 C6 C5 SING Y N 5 2S4 C2 C1 DOUB Y N 6 2S4 C5 O9 SING N N 7 2S4 C5 C3 DOUB Y N 8 2S4 C1 C3 SING Y N 9 2S4 O9 C10 SING N N 10 2S4 C3 O7 SING N N 11 2S4 N13 C12 SING N N 12 2S4 N13 C14 SING N N 13 2S4 C12 O15 DOUB N N 14 2S4 O7 C8 SING N N 15 2S4 N17 C14 DOUB N N 16 2S4 C14 N16 SING N N 17 2S4 N16 C18 SING N N 18 2S4 C22 C20 DOUB Y N 19 2S4 C22 C19 SING Y N 20 2S4 C20 C21 SING Y N 21 2S4 C18 C19 SING N N 22 2S4 C19 C24 DOUB Y N 23 2S4 C21 C25 SING N N 24 2S4 C21 C23 DOUB Y N 25 2S4 C24 C23 SING Y N 26 2S4 C1 H1 SING N N 27 2S4 C8 H2 SING N N 28 2S4 C8 H3 SING N N 29 2S4 C8 H4 SING N N 30 2S4 C10 H5 SING N N 31 2S4 C10 H6 SING N N 32 2S4 C10 H7 SING N N 33 2S4 C11 H8 SING N N 34 2S4 C11 H9 SING N N 35 2S4 C20 H10 SING N N 36 2S4 C22 H11 SING N N 37 2S4 C24 H12 SING N N 38 2S4 C4 H13 SING N N 39 2S4 C6 H14 SING N N 40 2S4 N13 H15 SING N N 41 2S4 N17 H16 SING N N 42 2S4 N16 H17 SING N N 43 2S4 C18 H18 SING N N 44 2S4 C18 H19 SING N N 45 2S4 C23 H20 SING N N 46 2S4 C25 H21 SING N N 47 2S4 C25 H22 SING N N 48 2S4 C25 H23 SING N N 49 # 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 2S4 SMILES ACDLabs 12.01 "O=C(NC(=[N@H])NCc1ccc(cc1)C)Cc2cc(OC)c(OC)cc2" 2S4 InChI InChI 1.03 "InChI=1S/C19H23N3O3/c1-13-4-6-14(7-5-13)12-21-19(20)22-18(23)11-15-8-9-16(24-2)17(10-15)25-3/h4-10H,11-12H2,1-3H3,(H3,20,21,22,23)" 2S4 InChIKey InChI 1.03 LDSKOSCPBKZJCO-UHFFFAOYSA-N 2S4 SMILES_CANONICAL CACTVS 3.385 "COc1ccc(CC(=O)NC(=N)NCc2ccc(C)cc2)cc1OC" 2S4 SMILES CACTVS 3.385 "COc1ccc(CC(=O)NC(=N)NCc2ccc(C)cc2)cc1OC" 2S4 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "[H]/N=C(/NCc1ccc(cc1)C)\NC(=O)Cc2ccc(c(c2)OC)OC" 2S4 SMILES "OpenEye OEToolkits" 1.7.6 "Cc1ccc(cc1)CNC(=N)NC(=O)Cc2ccc(c(c2)OC)OC" # 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 2S4 "SYSTEMATIC NAME" ACDLabs 12.01 "2-(3,4-dimethoxyphenyl)-N-[N-(4-methylbenzyl)carbamimidoyl]acetamide" 2S4 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "2-(3,4-dimethoxyphenyl)-N-[N-[(4-methylphenyl)methyl]carbamimidoyl]ethanamide" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 2S4 "Create component" 2014-01-16 RCSB 2S4 "Initial release" 2014-08-13 RCSB #