data_2EB # _chem_comp.id 2EB _chem_comp.name "1-{3-[(5-chloro-2-hydroxy-3-iodobenzyl)amino]propyl}-3-thiophen-3-ylurea" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C15 H17 Cl I 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 465.737 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 2EB _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 4MW4 _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 2EB I I I 0 1 N N N -36.756 15.218 7.000 -5.544 -1.796 -0.255 I 2EB 1 2EB C14 C14 C 0 1 Y N N -38.864 14.913 7.092 -4.514 0.008 0.021 C14 2EB 2 2EB C C C 0 1 Y N N -39.415 13.613 7.093 -3.266 0.009 0.626 C 2EB 3 2EB O O O 0 1 N N N -38.600 12.526 7.124 -2.709 -1.160 1.040 O 2EB 4 2EB C13 C13 C 0 1 Y N N -39.707 16.019 7.110 -5.076 1.197 -0.405 C13 2EB 5 2EB C12 C12 C 0 1 Y N N -41.076 15.821 7.089 -4.396 2.388 -0.222 C12 2EB 6 2EB CL CL CL 0 0 N N N -42.130 17.199 7.035 -5.103 3.880 -0.758 CL 2EB 7 2EB C11 C11 C 0 1 Y N N -41.633 14.563 7.074 -3.153 2.391 0.387 C11 2EB 8 2EB C1 C1 C 0 1 Y N N -40.820 13.441 7.079 -2.586 1.204 0.808 C1 2EB 9 2EB C2 C2 C 0 1 N N N -41.423 12.055 7.045 -1.233 1.209 1.471 C2 2EB 10 2EB N N N 0 1 N N N -41.668 11.432 8.352 -0.206 0.825 0.493 N 2EB 11 2EB C3 C3 C 0 1 N N N -42.950 11.819 8.953 1.129 0.818 1.105 C3 2EB 12 2EB C4 C4 C 0 1 N N N -43.137 11.245 10.356 2.168 0.414 0.058 C4 2EB 13 2EB C5 C5 C 0 1 N N N -44.115 11.988 11.249 3.559 0.408 0.696 C5 2EB 14 2EB N1 N1 N 0 1 N N N -43.447 12.872 12.196 4.554 0.021 -0.307 N1 2EB 15 2EB C6 C6 C 0 1 N N N -44.124 13.750 12.959 5.857 -0.054 0.031 C6 2EB 16 2EB O1 O1 O 0 1 N N N -45.350 13.750 13.036 6.206 0.200 1.167 O1 2EB 17 2EB N2 N2 N 0 1 N N N -43.343 14.649 13.663 6.773 -0.410 -0.892 N2 2EB 18 2EB C7 C7 C 0 1 Y N N -43.800 15.687 14.524 8.143 -0.391 -0.568 C7 2EB 19 2EB C10 C10 C 0 1 Y N N -42.840 16.581 15.092 8.613 -0.657 0.711 C10 2EB 20 2EB C9 C9 C 0 1 Y N N -43.378 17.534 15.867 9.939 -0.597 0.845 C9 2EB 21 2EB S S S 0 1 Y N N -45.070 17.382 15.927 10.673 -0.187 -0.699 S 2EB 22 2EB C8 C8 C 0 1 Y N N -45.074 16.021 14.912 9.094 -0.121 -1.469 C8 2EB 23 2EB H1 H1 H 0 1 N N N -37.693 12.810 7.130 -2.165 -1.596 0.370 H1 2EB 24 2EB H2 H2 H 0 1 N N N -39.299 17.018 7.140 -6.045 1.196 -0.880 H2 2EB 25 2EB H3 H3 H 0 1 N N N -42.707 14.450 7.058 -2.624 3.322 0.528 H3 2EB 26 2EB H4 H4 H 0 1 N N N -42.385 12.119 6.516 -1.017 2.208 1.850 H4 2EB 27 2EB H5 H5 H 0 1 N N N -40.738 11.403 6.483 -1.231 0.498 2.298 H5 2EB 28 2EB H6 H6 H 0 1 N N N -41.660 10.439 8.236 -0.419 -0.071 0.079 H6 2EB 29 2EB H8 H8 H 0 1 N N N -42.994 12.916 9.012 1.360 1.815 1.482 H8 2EB 30 2EB H9 H9 H 0 1 N N N -43.765 11.453 8.311 1.147 0.105 1.929 H9 2EB 31 2EB H10 H10 H 0 1 N N N -43.494 10.210 10.252 1.936 -0.582 -0.318 H10 2EB 32 2EB H11 H11 H 0 1 N N N -42.157 11.246 10.855 2.150 1.127 -0.766 H11 2EB 33 2EB H12 H12 H 0 1 N N N -44.783 12.590 10.616 3.791 1.404 1.072 H12 2EB 34 2EB H13 H13 H 0 1 N N N -44.708 11.252 11.812 3.577 -0.306 1.520 H13 2EB 35 2EB H14 H14 H 0 1 N N N -42.452 12.825 12.282 4.276 -0.182 -1.214 H14 2EB 36 2EB H15 H15 H 0 1 N N N -42.353 14.561 13.556 6.488 -0.679 -1.779 H15 2EB 37 2EB H16 H16 H 0 1 N N N -41.778 16.497 14.913 7.955 -0.893 1.534 H16 2EB 38 2EB H17 H17 H 0 1 N N N -42.812 18.295 16.383 10.479 -0.774 1.764 H17 2EB 39 2EB H18 H18 H 0 1 N N N -45.963 15.487 14.611 8.918 0.105 -2.511 H18 2EB 40 # 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 2EB I C14 SING N N 1 2EB CL C12 SING N N 2 2EB C2 C1 SING N N 3 2EB C2 N SING N N 4 2EB C11 C1 DOUB Y N 5 2EB C11 C12 SING Y N 6 2EB C1 C SING Y N 7 2EB C12 C13 DOUB Y N 8 2EB C14 C DOUB Y N 9 2EB C14 C13 SING Y N 10 2EB C O SING N N 11 2EB N C3 SING N N 12 2EB C3 C4 SING N N 13 2EB C4 C5 SING N N 14 2EB C5 N1 SING N N 15 2EB N1 C6 SING N N 16 2EB C6 O1 DOUB N N 17 2EB C6 N2 SING N N 18 2EB N2 C7 SING N N 19 2EB C7 C8 DOUB Y N 20 2EB C7 C10 SING Y N 21 2EB C8 S SING Y N 22 2EB C10 C9 DOUB Y N 23 2EB C9 S SING Y N 24 2EB O H1 SING N N 25 2EB C13 H2 SING N N 26 2EB C11 H3 SING N N 27 2EB C2 H4 SING N N 28 2EB C2 H5 SING N N 29 2EB N H6 SING N N 30 2EB C3 H8 SING N N 31 2EB C3 H9 SING N N 32 2EB C4 H10 SING N N 33 2EB C4 H11 SING N N 34 2EB C5 H12 SING N N 35 2EB C5 H13 SING N N 36 2EB N1 H14 SING N N 37 2EB N2 H15 SING N N 38 2EB C10 H16 SING N N 39 2EB C9 H17 SING N N 40 2EB C8 H18 SING N N 41 # 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 2EB SMILES ACDLabs 12.01 "O=C(NCCCNCc1cc(Cl)cc(I)c1O)Nc2ccsc2" 2EB InChI InChI 1.03 "InChI=1S/C15H17ClIN3O2S/c16-11-6-10(14(21)13(17)7-11)8-18-3-1-4-19-15(22)20-12-2-5-23-9-12/h2,5-7,9,18,21H,1,3-4,8H2,(H2,19,20,22)" 2EB InChIKey InChI 1.03 UJOHHPWMXXTHSR-UHFFFAOYSA-N 2EB SMILES_CANONICAL CACTVS 3.385 "Oc1c(I)cc(Cl)cc1CNCCCNC(=O)Nc2cscc2" 2EB SMILES CACTVS 3.385 "Oc1c(I)cc(Cl)cc1CNCCCNC(=O)Nc2cscc2" 2EB SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "c1cscc1NC(=O)NCCCNCc2cc(cc(c2O)I)Cl" 2EB SMILES "OpenEye OEToolkits" 1.7.6 "c1cscc1NC(=O)NCCCNCc2cc(cc(c2O)I)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 2EB "SYSTEMATIC NAME" ACDLabs 12.01 "1-{3-[(5-chloro-2-hydroxy-3-iodobenzyl)amino]propyl}-3-thiophen-3-ylurea" 2EB "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "1-[3-[(5-chloranyl-3-iodanyl-2-oxidanyl-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 2EB "Create component" 2013-09-27 RCSB 2EB "Initial release" 2014-04-30 RCSB #