data_CPU
# 
_chem_comp.id                                    CPU 
_chem_comp.name                                  
;N-CYCLOHEXYL-N'-(PROPYL)PHENYL UREA
;
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C16 H24 N2 O" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     1999-08-20 
_chem_comp.pdbx_modified_date                    2008-10-14 
_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                        260.375 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     CPU 
_chem_comp.pdbx_model_coordinates_details        ? 
_chem_comp.pdbx_model_coordinates_missing_flag   N 
_chem_comp.pdbx_ideal_coordinates_details        ? 
_chem_comp.pdbx_ideal_coordinates_missing_flag   N 
_chem_comp.pdbx_model_coordinates_db_code        1CR6 
_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 
CPU C1   C1   C 0 1 Y N N -39.511 -60.700 -56.334 0.958  0.642  5.258  C1   CPU 1  
CPU C2   C2   C 0 1 Y N N -38.104 -60.788 -56.494 1.277  0.046  6.464  C2   CPU 2  
CPU C3   C3   C 0 1 Y N N -37.420 -61.918 -55.954 0.415  -0.874 7.029  C3   CPU 3  
CPU C4   C4   C 0 1 Y N N -38.146 -62.952 -55.256 -0.766 -1.199 6.388  C4   CPU 4  
CPU C5   C5   C 0 1 Y N N -39.562 -62.869 -55.091 -1.086 -0.600 5.184  C5   CPU 5  
CPU C6   C6   C 0 1 Y N N -40.254 -61.743 -55.629 -0.221 0.317  4.617  C6   CPU 6  
CPU N1   N1   N 0 1 N N N -44.942 -61.316 -53.494 0.169  -0.024 -0.280 N1   CPU 7  
CPU C7   C7   C 0 1 N N N -41.780 -61.577 -55.516 -0.569 0.966  3.302  C7   CPU 8  
CPU C8   C8   C 0 1 N N N -42.508 -61.644 -54.157 -0.011 0.123  2.153  C8   CPU 9  
CPU C9   C9   C 0 1 N N N -43.943 -61.355 -54.553 -0.364 0.782  0.819  C9   CPU 10 
CPU C10  C10  C 0 1 N N N -46.240 -61.019 -53.809 -0.020 0.364  -1.556 C10  CPU 11 
CPU O1   O1   O 0 1 N N N -47.034 -61.008 -52.854 -0.635 1.386  -1.795 O1   CPU 12 
CPU N2   N2   N 0 1 N N N -46.615 -60.747 -55.116 0.465  -0.380 -2.568 N2   CPU 13 
CPU C11  C11  C 0 1 N N N -47.967 -60.408 -55.668 0.253  0.039  -3.955 C11  CPU 14 
CPU C12  C12  C 0 1 N N N -47.766 -59.417 -56.875 1.420  -0.444 -4.819 C12  CPU 15 
CPU C13  C13  C 0 1 N N N -49.096 -58.936 -57.595 1.199  -0.005 -6.268 C13  CPU 16 
CPU C14  C14  C 0 1 N N N -50.226 -58.510 -56.567 -0.106 -0.608 -6.790 C14  CPU 17 
CPU C15  C15  C 0 1 N N N -50.335 -59.447 -55.278 -1.272 -0.125 -5.926 C15  CPU 18 
CPU C16  C16  C 0 1 N N N -48.933 -59.756 -54.616 -1.051 -0.564 -4.478 C16  CPU 19 
CPU H1   H1   H 0 1 N N N -40.026 -59.821 -56.757 1.632  1.361  4.816  H1   CPU 20 
CPU H2   H2   H 0 1 N N N -37.553 -59.994 -57.027 2.200  0.300  6.964  H2   CPU 21 
CPU H3   H3   H 0 1 N N N -36.326 -61.992 -56.076 0.664  -1.340 7.971  H3   CPU 22 
CPU H4   H4   H 0 1 N N N -37.608 -63.821 -54.841 -1.439 -1.918 6.829  H4   CPU 23 
CPU H5   H5   H 0 1 N N N -40.112 -63.661 -54.556 -2.009 -0.853 4.684  H5   CPU 24 
CPU HN1  HN1  H 0 1 N N N -44.625 -60.670 -52.770 0.659  -0.839 -0.090 HN1  CPU 25 
CPU H72  H72  H 0 1 N N N -42.054 -60.612 -56.002 -0.133 1.965  3.264  H72  CPU 26 
CPU H71  H71  H 0 1 N N N -42.255 -62.323 -56.194 -1.652 1.038  3.207  H71  CPU 27 
CPU H82  H82  H 0 1 N N N -42.357 -62.590 -53.586 -0.446 -0.875 2.191  H82  CPU 28 
CPU H81  H81  H 0 1 N N N -42.093 -60.976 -53.365 1.071  0.051  2.248  H81  CPU 29 
CPU H92  H92  H 0 1 N N N -44.262 -62.084 -55.333 0.070  1.781  0.781  H92  CPU 30 
CPU H91  H91  H 0 1 N N N -43.980 -60.401 -55.128 -1.447 0.854  0.724  H91  CPU 31 
CPU HN2  HN2  H 0 1 N N N -45.809 -60.802 -55.738 0.955  -1.195 -2.378 HN2  CPU 32 
CPU H11  H11  H 0 1 N N N -48.449 -61.361 -55.984 0.194  1.127  -4.001 H11  CPU 33 
CPU H121 H121 H 0 0 N N N -47.168 -58.534 -56.547 2.350  -0.014 -4.447 H121 CPU 34 
CPU H122 H122 H 0 0 N N N -47.067 -59.862 -57.621 1.479  -1.531 -4.774 H122 CPU 35 
CPU H131 H131 H 0 0 N N N -48.884 -58.116 -58.320 1.140  1.082  -6.313 H131 CPU 36 
CPU H132 H132 H 0 0 N N N -49.470 -59.711 -58.303 2.030  -0.350 -6.883 H132 CPU 37 
CPU H141 H141 H 0 0 N N N -50.093 -57.445 -56.263 -0.263 -0.296 -7.822 H141 CPU 38 
CPU H142 H142 H 0 0 N N N -51.212 -58.440 -57.081 -0.047 -1.696 -6.745 H142 CPU 39 
CPU H151 H151 H 0 0 N N N -51.040 -59.014 -54.530 -1.331 0.962  -5.972 H151 CPU 40 
CPU H152 H152 H 0 0 N N N -50.878 -60.390 -55.517 -2.202 -0.555 -6.298 H152 CPU 41 
CPU H161 H161 H 0 0 N N N -49.034 -60.383 -53.699 -0.992 -1.651 -4.432 H161 CPU 42 
CPU H162 H162 H 0 0 N N N -48.485 -58.849 -54.146 -1.882 -0.219 -3.862 H162 CPU 43 
# 
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 
CPU C1  C2   DOUB Y N 1  
CPU C1  C6   SING Y N 2  
CPU C1  H1   SING N N 3  
CPU C2  C3   SING Y N 4  
CPU C2  H2   SING N N 5  
CPU C3  C4   DOUB Y N 6  
CPU C3  H3   SING N N 7  
CPU C4  C5   SING Y N 8  
CPU C4  H4   SING N N 9  
CPU C5  C6   DOUB Y N 10 
CPU C5  H5   SING N N 11 
CPU C6  C7   SING N N 12 
CPU N1  C9   SING N N 13 
CPU N1  C10  SING N N 14 
CPU N1  HN1  SING N N 15 
CPU C7  C8   SING N N 16 
CPU C7  H72  SING N N 17 
CPU C7  H71  SING N N 18 
CPU C8  C9   SING N N 19 
CPU C8  H82  SING N N 20 
CPU C8  H81  SING N N 21 
CPU C9  H92  SING N N 22 
CPU C9  H91  SING N N 23 
CPU C10 O1   DOUB N N 24 
CPU C10 N2   SING N N 25 
CPU N2  C11  SING N N 26 
CPU N2  HN2  SING N N 27 
CPU C11 C12  SING N N 28 
CPU C11 C16  SING N N 29 
CPU C11 H11  SING N N 30 
CPU C12 C13  SING N N 31 
CPU C12 H121 SING N N 32 
CPU C12 H122 SING N N 33 
CPU C13 C14  SING N N 34 
CPU C13 H131 SING N N 35 
CPU C13 H132 SING N N 36 
CPU C14 C15  SING N N 37 
CPU C14 H141 SING N N 38 
CPU C14 H142 SING N N 39 
CPU C15 C16  SING N N 40 
CPU C15 H151 SING N N 41 
CPU C15 H152 SING N N 42 
CPU C16 H161 SING N N 43 
CPU C16 H162 SING N N 44 
# 
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 
CPU SMILES           ACDLabs              10.04 O=C(NC1CCCCC1)NCCCc2ccccc2                                                                                                    
CPU InChI            InChI                1.02b InChI=1/C16H24N2O/c19-16(18-15-11-5-2-6-12-15)17-13-7-10-14-8-3-1-4-9-14/h1,3-4,8-9,15H,2,5-7,10-13H2,(H2,17,18,19)/f/h17-18H 
CPU InChIKey         InChI                1.02b HBTZVNKXMFGOOJ-JLGFQASFCC                                                                                                     
CPU SMILES_CANONICAL CACTVS               3.341 O=C(NCCCc1ccccc1)NC2CCCCC2                                                                                                    
CPU SMILES           CACTVS               3.341 O=C(NCCCc1ccccc1)NC2CCCCC2                                                                                                    
CPU SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 c1ccc(cc1)CCCNC(=O)NC2CCCCC2                                                                                                  
CPU SMILES           "OpenEye OEToolkits" 1.5.0 c1ccc(cc1)CCCNC(=O)NC2CCCCC2                                                                                                  
# 
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 
CPU "SYSTEMATIC NAME" ACDLabs              10.04 1-cyclohexyl-3-(3-phenylpropyl)urea 
CPU "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 3-cyclohexyl-1-(3-phenylpropyl)urea 
# 
