data_2RV
# 
_chem_comp.id                                    2RV 
_chem_comp.name                                  "1-(1-propanoylpiperidin-4-yl)-3-[4-(trifluoromethoxy)phenyl]urea" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C16 H20 F3 N3 O3" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2014-01-14 
_chem_comp.pdbx_modified_date                    2014-09-19 
_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                        359.344 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     2RV 
_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        4OD0 
_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 
2RV F23 F23 F 0 1 N N N 21.424 7.925  12.918 -5.480 -2.095 -0.272 F23 2RV 1  
2RV C20 C20 C 0 1 N N N 20.551 7.346  12.119 -6.271 -1.004 0.105  C20 2RV 2  
2RV F21 F21 F 0 1 N N N 21.188 6.713  11.161 -7.616 -1.292 -0.153 F21 2RV 3  
2RV F22 F22 F 0 1 N N N 19.832 6.493  12.834 -6.101 -0.754 1.471  F22 2RV 4  
2RV O19 O19 O 0 1 N N N 19.705 8.343  11.553 -5.879 0.149  -0.642 O19 2RV 5  
2RV C18 C18 C 0 1 Y N N 18.926 9.036  12.432 -4.592 0.566  -0.505 C18 2RV 6  
2RV C17 C17 C 0 1 Y N N 17.922 8.407  13.177 -3.725 -0.125 0.329  C17 2RV 7  
2RV C16 C16 C 0 1 Y N N 17.147 9.127  14.078 -2.418 0.298  0.469  C16 2RV 8  
2RV C24 C24 C 0 1 Y N N 19.160 10.381 12.612 -4.146 1.679  -1.202 C24 2RV 9  
2RV C25 C25 C 0 1 Y N N 18.372 11.093 13.497 -2.839 2.102  -1.063 C25 2RV 10 
2RV C1  C1  C 0 1 Y N N 17.353 10.489 14.236 -1.972 1.414  -0.225 C1  2RV 11 
2RV N2  N2  N 0 1 N N N 16.721 11.258 15.170 -0.645 1.844  -0.083 N2  2RV 12 
2RV C3  C3  C 0 1 N N N 16.111 10.800 16.272 0.338  0.943  0.115  C3  2RV 13 
2RV O15 O15 O 0 1 N N N 16.089 9.611  16.531 0.089  -0.246 0.075  O15 2RV 14 
2RV N4  N4  N 0 1 N N N 15.497 11.747 17.004 1.596  1.361  0.359  N4  2RV 15 
2RV C5  C5  C 0 1 N N N 14.457 11.572 18.012 2.664  0.382  0.574  C5  2RV 16 
2RV C14 C14 C 0 1 N N N 14.310 12.874 18.792 3.778  1.018  1.409  C14 2RV 17 
2RV C13 C13 C 0 1 N N N 13.752 12.680 20.204 4.877  -0.020 1.661  C13 2RV 18 
2RV N8  N8  N 0 1 N N N 12.791 11.566 20.203 5.324  -0.558 0.370  N8  2RV 19 
2RV C7  C7  C 0 1 N N N 13.354 10.255 19.843 4.320  -1.112 -0.550 C7  2RV 20 
2RV C6  C6  C 0 1 N N N 14.650 10.453 19.033 3.228  -0.063 -0.777 C6  2RV 21 
2RV C9  C9  C 0 1 N N N 11.513 11.777 20.542 6.629  -0.545 0.035  C9  2RV 22 
2RV O12 O12 O 0 1 N N N 11.183 12.796 21.136 7.447  -0.085 0.803  O12 2RV 23 
2RV C10 C10 C 0 1 N N N 10.437 10.758 20.224 7.072  -1.102 -1.294 C10 2RV 24 
2RV C11 C11 C 0 1 N N N 9.262  10.974 21.167 8.590  -0.965 -1.423 C11 2RV 25 
2RV H1  H1  H 0 1 N N N 17.747 7.349  13.050 -4.072 -0.994 0.868  H1  2RV 26 
2RV H2  H2  H 0 1 N N N 16.384 8.626  14.655 -1.743 -0.241 1.118  H2  2RV 27 
2RV H3  H3  H 0 1 N N N 19.951 10.875 12.067 -4.820 2.214  -1.854 H3  2RV 28 
2RV H4  H4  H 0 1 N N N 18.550 12.151 13.621 -2.491 2.969  -1.606 H4  2RV 29 
2RV H5  H5  H 0 1 N N N 16.712 12.247 15.019 -0.434 2.790  -0.127 H5  2RV 30 
2RV H6  H6  H 0 1 N N N 15.790 12.688 16.836 1.794  2.310  0.391  H6  2RV 31 
2RV H7  H7  H 0 1 N N N 13.503 11.387 17.496 2.263  -0.483 1.102  H7  2RV 32 
2RV H8  H8  H 0 1 N N N 15.300 13.346 18.871 4.196  1.868  0.871  H8  2RV 33 
2RV H9  H9  H 0 1 N N N 13.630 13.537 18.237 3.370  1.355  2.362  H9  2RV 34 
2RV H10 H10 H 0 1 N N N 14.576 12.452 20.896 5.716  0.454  2.170  H10 2RV 35 
2RV H11 H11 H 0 1 N N N 13.245 13.601 20.528 4.483  -0.826 2.280  H11 2RV 36 
2RV H12 H12 H 0 1 N N N 12.625 9.698  19.237 4.793  -1.359 -1.500 H12 2RV 37 
2RV H13 H13 H 0 1 N N N 13.578 9.689  20.759 3.882  -2.010 -0.115 H13 2RV 38 
2RV H14 H14 H 0 1 N N N 14.899 9.519  18.508 2.429  -0.494 -1.381 H14 2RV 39 
2RV H15 H15 H 0 1 N N N 15.470 10.719 19.716 3.652  0.797  -1.296 H15 2RV 40 
2RV H16 H16 H 0 1 N N N 10.104 10.885 19.183 6.794  -2.154 -1.357 H16 2RV 41 
2RV H17 H17 H 0 1 N N N 10.838 9.743  20.360 6.588  -0.549 -2.099 H17 2RV 42 
2RV H18 H18 H 0 1 N N N 8.474  10.239 20.946 9.075  -1.518 -0.618 H18 2RV 43 
2RV H19 H19 H 0 1 N N N 9.599  10.848 22.207 8.911  -1.368 -2.384 H19 2RV 44 
2RV H20 H20 H 0 1 N N N 8.865  11.991 21.030 8.868  0.087  -1.359 H20 2RV 45 
# 
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 
2RV F21 C20 SING N N 1  
2RV O19 C20 SING N N 2  
2RV O19 C18 SING N N 3  
2RV C20 F22 SING N N 4  
2RV C20 F23 SING N N 5  
2RV C18 C24 DOUB Y N 6  
2RV C18 C17 SING Y N 7  
2RV C24 C25 SING Y N 8  
2RV C17 C16 DOUB Y N 9  
2RV C25 C1  DOUB Y N 10 
2RV C16 C1  SING Y N 11 
2RV C1  N2  SING N N 12 
2RV N2  C3  SING N N 13 
2RV C3  O15 DOUB N N 14 
2RV C3  N4  SING N N 15 
2RV N4  C5  SING N N 16 
2RV C5  C14 SING N N 17 
2RV C5  C6  SING N N 18 
2RV C14 C13 SING N N 19 
2RV C6  C7  SING N N 20 
2RV C7  N8  SING N N 21 
2RV N8  C13 SING N N 22 
2RV N8  C9  SING N N 23 
2RV C10 C9  SING N N 24 
2RV C10 C11 SING N N 25 
2RV C9  O12 DOUB N N 26 
2RV C17 H1  SING N N 27 
2RV C16 H2  SING N N 28 
2RV C24 H3  SING N N 29 
2RV C25 H4  SING N N 30 
2RV N2  H5  SING N N 31 
2RV N4  H6  SING N N 32 
2RV C5  H7  SING N N 33 
2RV C14 H8  SING N N 34 
2RV C14 H9  SING N N 35 
2RV C13 H10 SING N N 36 
2RV C13 H11 SING N N 37 
2RV C7  H12 SING N N 38 
2RV C7  H13 SING N N 39 
2RV C6  H14 SING N N 40 
2RV C6  H15 SING N N 41 
2RV C10 H16 SING N N 42 
2RV C10 H17 SING N N 43 
2RV C11 H18 SING N N 44 
2RV C11 H19 SING N N 45 
2RV C11 H20 SING N N 46 
# 
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 
2RV SMILES           ACDLabs              12.01 "O=C(N2CCC(NC(=O)Nc1ccc(OC(F)(F)F)cc1)CC2)CC"                                                                                        
2RV InChI            InChI                1.03  "InChI=1S/C16H20F3N3O3/c1-2-14(23)22-9-7-12(8-10-22)21-15(24)20-11-3-5-13(6-4-11)25-16(17,18)19/h3-6,12H,2,7-10H2,1H3,(H2,20,21,24)" 
2RV InChIKey         InChI                1.03  AAJMQTLFRTZCJK-UHFFFAOYSA-N                                                                                                          
2RV SMILES_CANONICAL CACTVS               3.385 "CCC(=O)N1CCC(CC1)NC(=O)Nc2ccc(OC(F)(F)F)cc2"                                                                                        
2RV SMILES           CACTVS               3.385 "CCC(=O)N1CCC(CC1)NC(=O)Nc2ccc(OC(F)(F)F)cc2"                                                                                        
2RV SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "CCC(=O)N1CCC(CC1)NC(=O)Nc2ccc(cc2)OC(F)(F)F"                                                                                        
2RV SMILES           "OpenEye OEToolkits" 1.7.6 "CCC(=O)N1CCC(CC1)NC(=O)Nc2ccc(cc2)OC(F)(F)F"                                                                                        
# 
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 
2RV "SYSTEMATIC NAME" ACDLabs              12.01 "1-(1-propanoylpiperidin-4-yl)-3-[4-(trifluoromethoxy)phenyl]urea"   
2RV "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "1-(1-propanoylpiperidin-4-yl)-3-[4-(trifluoromethyloxy)phenyl]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 
2RV "Create component" 2014-01-14 RCSB 
2RV "Initial release"  2014-09-24 RCSB 
# 
