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 
# 
