data_2F1 # _chem_comp.id 2F1 _chem_comp.name "1-(4-bromophenyl)-3-{2-[3-(prop-1-en-2-yl)phenyl]propan-2-yl}urea" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C19 H21 Br N2 O" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2013-10-03 _chem_comp.pdbx_modified_date 2013-12-27 _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 373.287 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 2F1 _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 4MZ1 _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 2F1 O O O 0 1 N N N 28.023 66.634 22.731 0.230 -0.774 -0.621 O 2F1 1 2F1 C C C 0 1 N N N 29.202 66.957 22.632 -0.089 0.300 -0.149 C 2F1 2 2F1 N1 N1 N 0 1 N N N 29.933 67.425 23.654 0.860 1.173 0.243 N1 2F1 3 2F1 C4 C4 C 0 1 Y N N 29.541 67.694 24.931 2.209 0.803 0.208 C4 2F1 4 2F1 C5 C5 C 0 1 Y N N 28.207 67.634 25.353 3.184 1.752 -0.069 C5 2F1 5 2F1 C6 C6 C 0 1 Y N N 27.843 67.947 26.657 4.515 1.384 -0.103 C6 2F1 6 2F1 C9 C9 C 0 1 Y N N 30.517 68.109 25.836 2.576 -0.513 0.456 C9 2F1 7 2F1 C8 C8 C 0 1 Y N N 30.165 68.427 27.145 3.908 -0.876 0.421 C8 2F1 8 2F1 C7 C7 C 0 1 Y N N 28.827 68.344 27.559 4.877 0.070 0.138 C7 2F1 9 2F1 BR1 BR1 BR 0 0 N N N 28.354 68.784 29.342 6.700 -0.430 0.090 BR1 2F1 10 2F1 N2 N2 N 0 1 N N N 29.880 66.832 21.487 -1.393 0.620 -0.023 N2 2F1 11 2F1 C12 C12 C 0 1 N N N 29.380 66.357 20.202 -2.424 -0.327 -0.454 C12 2F1 12 2F1 C23 C23 C 0 1 N N N 30.420 66.706 19.133 -2.239 -0.640 -1.940 C23 2F1 13 2F1 C22 C22 C 0 1 N N N 28.050 66.999 19.821 -2.303 -1.618 0.358 C22 2F1 14 2F1 C13 C13 C 0 1 Y N N 29.280 64.859 20.239 -3.786 0.279 -0.234 C13 2F1 15 2F1 C14 C14 C 0 1 Y N N 28.344 64.179 19.465 -3.933 1.655 -0.204 C14 2F1 16 2F1 C15 C15 C 0 1 Y N N 28.290 62.781 19.524 -5.179 2.219 -0.003 C15 2F1 17 2F1 C16 C16 C 0 1 Y N N 29.169 62.066 20.344 -6.285 1.413 0.170 C16 2F1 18 2F1 C17 C17 C 0 1 Y N N 30.107 62.754 21.116 -6.144 0.025 0.141 C17 2F1 19 2F1 C18 C18 C 0 1 Y N N 30.157 64.145 21.054 -4.885 -0.538 -0.069 C18 2F1 20 2F1 C19 C19 C 0 1 N N N 31.080 62.028 22.012 -7.325 -0.845 0.325 C19 2F1 21 2F1 C20 C20 C 0 1 N N N 30.989 60.727 22.210 -7.737 -1.623 -0.666 C20 2F1 22 2F1 C21 C21 C 0 1 N N N 32.174 62.799 22.683 -8.061 -0.849 1.640 C21 2F1 23 2F1 H1 H1 H 0 1 N N N 30.896 67.600 23.452 0.608 2.059 0.549 H1 2F1 24 2F1 H2 H2 H 0 1 N N N 27.444 67.338 24.649 2.902 2.777 -0.258 H2 2F1 25 2F1 H3 H3 H 0 1 N N N 26.810 67.883 26.967 5.273 2.122 -0.318 H3 2F1 26 2F1 H4 H4 H 0 1 N N N 31.547 68.184 25.521 1.820 -1.253 0.676 H4 2F1 27 2F1 H5 H5 H 0 1 N N N 30.926 68.739 27.845 4.193 -1.900 0.613 H5 2F1 28 2F1 H6 H6 H 0 1 N N N 30.844 67.095 21.515 -1.648 1.477 0.354 H6 2F1 29 2F1 H7 H7 H 0 1 N N N 31.385 66.248 19.396 -2.325 0.280 -2.519 H7 2F1 30 2F1 H8 H8 H 0 1 N N N 30.086 66.322 18.158 -1.254 -1.079 -2.099 H8 2F1 31 2F1 H9 H9 H 0 1 N N N 30.536 67.798 19.077 -3.007 -1.344 -2.261 H9 2F1 32 2F1 H10 H10 H 0 1 N N N 27.294 66.756 20.582 -3.071 -2.322 0.037 H10 2F1 33 2F1 H11 H11 H 0 1 N N N 28.173 68.091 19.763 -1.318 -2.056 0.199 H11 2F1 34 2F1 H12 H12 H 0 1 N N N 27.724 66.614 18.844 -2.435 -1.395 1.417 H12 2F1 35 2F1 H13 H13 H 0 1 N N N 27.666 64.724 18.825 -3.070 2.291 -0.338 H13 2F1 36 2F1 H14 H14 H 0 1 N N N 27.562 62.249 18.930 -5.287 3.294 0.020 H14 2F1 37 2F1 H15 H15 H 0 1 N N N 29.122 60.988 20.380 -7.258 1.855 0.328 H15 2F1 38 2F1 H16 H16 H 0 1 N N N 30.886 64.678 21.646 -4.770 -1.612 -0.097 H16 2F1 39 2F1 H17 H17 H 0 1 N N N 31.700 60.227 22.851 -7.209 -1.620 -1.609 H17 2F1 40 2F1 H18 H18 H 0 1 N N N 30.204 60.161 21.731 -8.599 -2.258 -0.532 H18 2F1 41 2F1 H19 H19 H 0 1 N N N 32.784 62.116 23.293 -8.847 -0.094 1.619 H19 2F1 42 2F1 H20 H20 H 0 1 N N N 32.808 63.275 21.920 -8.503 -1.831 1.807 H20 2F1 43 2F1 H21 H21 H 0 1 N N N 31.734 63.573 23.329 -7.363 -0.623 2.447 H21 2F1 44 # 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 2F1 C23 C12 SING N N 1 2F1 C14 C15 DOUB Y N 2 2F1 C14 C13 SING Y N 3 2F1 C15 C16 SING Y N 4 2F1 C22 C12 SING N N 5 2F1 C12 C13 SING N N 6 2F1 C12 N2 SING N N 7 2F1 C13 C18 DOUB Y N 8 2F1 C16 C17 DOUB Y N 9 2F1 C18 C17 SING Y N 10 2F1 C17 C19 SING N N 11 2F1 N2 C SING N N 12 2F1 C19 C20 DOUB N N 13 2F1 C19 C21 SING N N 14 2F1 C O DOUB N N 15 2F1 C N1 SING N N 16 2F1 N1 C4 SING N N 17 2F1 C4 C5 DOUB Y N 18 2F1 C4 C9 SING Y N 19 2F1 C5 C6 SING Y N 20 2F1 C9 C8 DOUB Y N 21 2F1 C6 C7 DOUB Y N 22 2F1 C8 C7 SING Y N 23 2F1 C7 BR1 SING N N 24 2F1 N1 H1 SING N N 25 2F1 C5 H2 SING N N 26 2F1 C6 H3 SING N N 27 2F1 C9 H4 SING N N 28 2F1 C8 H5 SING N N 29 2F1 N2 H6 SING N N 30 2F1 C23 H7 SING N N 31 2F1 C23 H8 SING N N 32 2F1 C23 H9 SING N N 33 2F1 C22 H10 SING N N 34 2F1 C22 H11 SING N N 35 2F1 C22 H12 SING N N 36 2F1 C14 H13 SING N N 37 2F1 C15 H14 SING N N 38 2F1 C16 H15 SING N N 39 2F1 C18 H16 SING N N 40 2F1 C20 H17 SING N N 41 2F1 C20 H18 SING N N 42 2F1 C21 H19 SING N N 43 2F1 C21 H20 SING N N 44 2F1 C21 H21 SING N N 45 # 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 2F1 SMILES ACDLabs 12.01 "Brc2ccc(NC(=O)NC(c1cccc(/C(=C)C)c1)(C)C)cc2" 2F1 InChI InChI 1.03 "InChI=1S/C19H21BrN2O/c1-13(2)14-6-5-7-15(12-14)19(3,4)22-18(23)21-17-10-8-16(20)9-11-17/h5-12H,1H2,2-4H3,(H2,21,22,23)" 2F1 InChIKey InChI 1.03 UILINQCNOUGMOK-UHFFFAOYSA-N 2F1 SMILES_CANONICAL CACTVS 3.385 "CC(=C)c1cccc(c1)C(C)(C)NC(=O)Nc2ccc(Br)cc2" 2F1 SMILES CACTVS 3.385 "CC(=C)c1cccc(c1)C(C)(C)NC(=O)Nc2ccc(Br)cc2" 2F1 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "CC(=C)c1cccc(c1)C(C)(C)NC(=O)Nc2ccc(cc2)Br" 2F1 SMILES "OpenEye OEToolkits" 1.7.6 "CC(=C)c1cccc(c1)C(C)(C)NC(=O)Nc2ccc(cc2)Br" # 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 2F1 "SYSTEMATIC NAME" ACDLabs 12.01 "1-(4-bromophenyl)-3-{2-[3-(prop-1-en-2-yl)phenyl]propan-2-yl}urea" 2F1 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "1-(4-bromophenyl)-3-[2-(3-prop-1-en-2-ylphenyl)propan-2-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 2F1 "Create component" 2013-10-03 RCSB 2F1 "Initial release" 2014-01-01 RCSB #