data_2EJ # _chem_comp.id 2EJ _chem_comp.name "1-{3-[(3-ethynylbenzyl)amino]propyl}-3-thiophen-3-ylurea" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C17 H19 N3 O 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 313.417 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 2EJ _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 4MW9 _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 2EJ O O O 0 1 N N N -45.380 13.975 13.104 3.673 0.292 1.148 O 2EJ 1 2EJ C C C 0 1 N N N -44.163 13.917 13.002 3.386 -0.081 0.026 C 2EJ 2 2EJ N2 N2 N 0 1 N N N -43.354 14.761 13.721 4.357 -0.465 -0.826 N2 2EJ 3 2EJ C13 C13 C 0 1 Y N N -43.804 15.798 14.573 5.709 -0.340 -0.454 C13 2EJ 4 2EJ C16 C16 C 0 1 Y N N -42.841 16.739 15.059 6.139 -0.466 0.860 C16 2EJ 5 2EJ C15 C15 C 0 1 Y N N -43.366 17.694 15.837 7.452 -0.321 1.038 C15 2EJ 6 2EJ S S S 0 1 Y N N -45.050 17.481 15.992 8.229 -0.007 -0.509 S 2EJ 7 2EJ C14 C14 C 0 1 Y N N -45.065 16.092 15.017 6.682 -0.098 -1.340 C14 2EJ 8 2EJ N N N 0 1 N N N -43.548 13.027 12.206 2.096 -0.115 -0.362 N 2EJ 9 2EJ C1 C1 C 0 1 N N N -44.306 12.091 11.385 1.040 0.296 0.566 C1 2EJ 10 2EJ C2 C2 C 0 1 N N N -43.435 11.326 10.422 -0.322 0.164 -0.119 C2 2EJ 11 2EJ C3 C3 C 0 1 N N N -43.228 12.031 9.109 -1.425 0.593 0.850 C3 2EJ 12 2EJ N1 N1 N 0 1 N N N -41.985 11.625 8.454 -2.732 0.466 0.192 N1 2EJ 13 2EJ C4 C4 C 0 1 N N N -41.823 12.117 7.081 -3.817 0.871 1.095 C4 2EJ 14 2EJ C5 C5 C 0 1 Y N N -41.198 13.484 7.114 -5.140 0.727 0.387 C5 2EJ 15 2EJ C10 C10 C 0 1 Y N N -39.836 13.638 7.166 -5.834 -0.463 0.460 C10 2EJ 16 2EJ C9 C9 C 0 1 Y N N -39.310 14.920 7.185 -7.058 -0.595 -0.196 C9 2EJ 17 2EJ C11 C11 C 0 1 N N N -37.938 15.091 7.213 -7.784 -1.828 -0.124 C11 2EJ 18 2EJ C12 C12 C 0 1 N N N -36.803 15.270 7.242 -8.378 -2.838 -0.066 C12 2EJ 19 2EJ C8 C8 C 0 1 Y N N -40.121 16.039 7.164 -7.573 0.479 -0.923 C8 2EJ 20 2EJ C7 C7 C 0 1 Y N N -41.479 15.870 7.111 -6.869 1.665 -0.988 C7 2EJ 21 2EJ C6 C6 C 0 1 Y N N -42.024 14.588 7.084 -5.658 1.790 -0.330 C6 2EJ 22 2EJ H1 H1 H 0 1 N N N -42.366 14.633 13.636 4.124 -0.826 -1.695 H1 2EJ 23 2EJ H2 H2 H 0 1 N N N -41.789 16.684 14.820 5.460 -0.666 1.676 H2 2EJ 24 2EJ H3 H3 H 0 1 N N N -42.801 18.489 16.302 7.962 -0.385 1.988 H3 2EJ 25 2EJ H4 H4 H 0 1 N N N -45.949 15.518 14.779 6.538 0.024 -2.404 H4 2EJ 26 2EJ H5 H5 H 0 1 N N N -42.549 13.006 12.176 1.867 -0.412 -1.257 H5 2EJ 27 2EJ H6 H6 H 0 1 N N N -45.056 12.654 10.810 1.065 -0.340 1.450 H6 2EJ 28 2EJ H7 H7 H 0 1 N N N -44.814 11.374 12.047 1.199 1.334 0.860 H7 2EJ 29 2EJ H8 H8 H 0 1 N N N -43.907 10.352 10.224 -0.347 0.800 -1.004 H8 2EJ 30 2EJ H9 H9 H 0 1 N N N -42.453 11.168 10.891 -0.481 -0.874 -0.414 H9 2EJ 31 2EJ H10 H10 H 0 1 N N N -43.195 13.115 9.291 -1.399 -0.043 1.734 H10 2EJ 32 2EJ H11 H11 H 0 1 N N N -44.072 11.796 8.444 -1.266 1.631 1.144 H11 2EJ 33 2EJ H12 H12 H 0 1 N N N -41.957 10.626 8.432 -2.875 -0.473 -0.148 H12 2EJ 34 2EJ H14 H14 H 0 1 N N N -42.807 12.174 6.593 -3.809 0.236 1.981 H14 2EJ 35 2EJ H15 H15 H 0 1 N N N -41.174 11.430 6.518 -3.675 1.910 1.391 H15 2EJ 36 2EJ H16 H16 H 0 1 N N N -39.186 12.776 7.192 -5.430 -1.292 1.023 H16 2EJ 37 2EJ H17 H17 H 0 1 N N N -35.756 15.435 7.269 -8.910 -3.742 -0.013 H17 2EJ 38 2EJ H18 H18 H 0 1 N N N -39.691 17.029 7.189 -8.520 0.384 -1.433 H18 2EJ 39 2EJ H19 H19 H 0 1 N N N -42.129 16.732 7.090 -7.266 2.497 -1.549 H19 2EJ 40 2EJ H20 H20 H 0 1 N N N -43.095 14.459 7.039 -5.111 2.720 -0.384 H20 2EJ 41 # 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 2EJ C4 C5 SING N N 1 2EJ C4 N1 SING N N 2 2EJ C6 C7 DOUB Y N 3 2EJ C6 C5 SING Y N 4 2EJ C7 C8 SING Y N 5 2EJ C5 C10 DOUB Y N 6 2EJ C8 C9 DOUB Y N 7 2EJ C10 C9 SING Y N 8 2EJ C9 C11 SING N N 9 2EJ C11 C12 TRIP N N 10 2EJ N1 C3 SING N N 11 2EJ C3 C2 SING N N 12 2EJ C2 C1 SING N N 13 2EJ C1 N SING N N 14 2EJ N C SING N N 15 2EJ C O DOUB N N 16 2EJ C N2 SING N N 17 2EJ N2 C13 SING N N 18 2EJ C13 C14 DOUB Y N 19 2EJ C13 C16 SING Y N 20 2EJ C14 S SING Y N 21 2EJ C16 C15 DOUB Y N 22 2EJ C15 S SING Y N 23 2EJ N2 H1 SING N N 24 2EJ C16 H2 SING N N 25 2EJ C15 H3 SING N N 26 2EJ C14 H4 SING N N 27 2EJ N H5 SING N N 28 2EJ C1 H6 SING N N 29 2EJ C1 H7 SING N N 30 2EJ C2 H8 SING N N 31 2EJ C2 H9 SING N N 32 2EJ C3 H10 SING N N 33 2EJ C3 H11 SING N N 34 2EJ N1 H12 SING N N 35 2EJ C4 H14 SING N N 36 2EJ C4 H15 SING N N 37 2EJ C10 H16 SING N N 38 2EJ C12 H17 SING N N 39 2EJ C8 H18 SING N N 40 2EJ C7 H19 SING N N 41 2EJ C6 H20 SING N N 42 # 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 2EJ SMILES ACDLabs 12.01 "O=C(NCCCNCc1cccc(C#C)c1)Nc2ccsc2" 2EJ InChI InChI 1.03 "InChI=1S/C17H19N3OS/c1-2-14-5-3-6-15(11-14)12-18-8-4-9-19-17(21)20-16-7-10-22-13-16/h1,3,5-7,10-11,13,18H,4,8-9,12H2,(H2,19,20,21)" 2EJ InChIKey InChI 1.03 NIXVRUOYNFTKQD-UHFFFAOYSA-N 2EJ SMILES_CANONICAL CACTVS 3.385 "O=C(NCCCNCc1cccc(c1)C#C)Nc2cscc2" 2EJ SMILES CACTVS 3.385 "O=C(NCCCNCc1cccc(c1)C#C)Nc2cscc2" 2EJ SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "C#Cc1cccc(c1)CNCCCNC(=O)Nc2ccsc2" 2EJ SMILES "OpenEye OEToolkits" 1.7.6 "C#Cc1cccc(c1)CNCCCNC(=O)Nc2ccsc2" # 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 2EJ "SYSTEMATIC NAME" ACDLabs 12.01 "1-{3-[(3-ethynylbenzyl)amino]propyl}-3-thiophen-3-ylurea" 2EJ "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "1-[3-[(3-ethynylphenyl)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 2EJ "Create component" 2013-09-27 RCSB 2EJ "Initial release" 2014-04-30 RCSB #