data_RCP
# 
_chem_comp.id                                    RCP 
_chem_comp.name                                  "(3R)-1'-(9-ANTHRYLCARBONYL)-3-(MORPHOLIN-4-YLCARBONYL)-1,4'-BIPIPERIDINE" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C30 H35 N3 O3" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2004-07-09 
_chem_comp.pdbx_modified_date                    2008-10-14 
_chem_comp.pdbx_ambiguous_flag                   ? 
_chem_comp.pdbx_release_status                   REL 
_chem_comp.pdbx_replaced_by                      ? 
_chem_comp.pdbx_replaces                         ? 
_chem_comp.formula_weight                        485.617 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     RCP 
_chem_comp.pdbx_model_coordinates_details        ? 
_chem_comp.pdbx_model_coordinates_missing_flag   N 
_chem_comp.pdbx_ideal_coordinates_details        "OpenEye OEToolkits" 
_chem_comp.pdbx_ideal_coordinates_missing_flag   N 
_chem_comp.pdbx_model_coordinates_db_code        ? 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  EBI 
# 
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 
RCP C29  C29  C 0 1 N N N -5.213 34.131 -16.780 1.013  -0.900 0.184   C29  RCP 1  
RCP C30  C30  C 0 1 N N N -5.219 35.662 -16.738 0.313  -2.080 0.845   C30  RCP 2  
RCP O28  O28  O 0 1 N N N -4.271 36.131 -15.764 0.015  -1.782 2.212   O28  RCP 3  
RCP C28  C28  C 0 1 N N N -2.926 35.812 -16.154 -0.870 -0.664 2.312   C28  RCP 4  
RCP C27  C27  C 0 1 N N N -2.739 34.293 -16.123 -0.218 0.577  1.719   C27  RCP 5  
RCP N26  N26  N 0 1 N N N -3.827 33.609 -16.861 0.214  0.319  0.346   N26  RCP 6  
RCP C26  C26  C 0 1 N N N -3.542 32.531 -17.587 -0.042 1.256  -0.653  C26  RCP 7  
RCP O26  O26  O 0 1 N N N -2.403 32.064 -17.541 -0.719 2.275  -0.490  O26  RCP 8  
RCP C25  C25  C 0 1 N N N -4.596 31.871 -18.480 0.552  0.977  -1.999  C25  RCP 9  
RCP C24  C24  C 0 1 N N N -3.909 31.361 -19.749 -0.417 0.132  -2.832  C24  RCP 10 
RCP C23  C23  C 0 1 N N N -5.242 30.704 -17.727 0.871  2.299  -2.695  C23  RCP 11 
RCP C22  C22  C 0 1 N N N -6.085 29.808 -18.640 1.336  2.048  -4.126  C22  RCP 12 
RCP C21  C21  C 0 1 N N N -5.310 29.424 -19.903 0.345  1.167  -4.888  C21  RCP 13 
RCP N20  N20  N 0 1 N N N -4.876 30.646 -20.597 0.113  -0.101 -4.183  N20  RCP 14 
RCP C20  C20  C 0 1 N N N -4.259 30.342 -21.899 -0.796 -0.954 -4.950  C20  RCP 15 
RCP C19  C19  C 0 1 N N N -3.908 31.634 -22.643 -1.041 -2.278 -4.219  C19  RCP 16 
RCP C18  C18  C 0 1 N N N -3.196 31.330 -23.964 -1.920 -3.215 -5.045  C18  RCP 17 
RCP C17  C17  C 0 1 N N N -5.184 29.489 -22.773 -0.251 -1.202 -6.362  C17  RCP 18 
RCP C16  C16  C 0 1 N N N -4.501 29.127 -24.095 -1.156 -2.155 -7.138  C16  RCP 19 
RCP N15  N15  N 0 1 N N N -3.998 30.359 -24.746 -1.359 -3.401 -6.385  N15  RCP 20 
RCP C15  C15  C 0 1 N N N -4.274 30.577 -26.031 -1.133 -4.700 -6.875  C15  RCP 21 
RCP O15  O15  O 0 1 N N N -4.788 29.677 -26.694 -1.390 -5.710 -6.217  O15  RCP 22 
RCP C14  C14  C 0 1 N N N -3.967 31.927 -26.689 -0.571 -4.823 -8.215  C14  RCP 23 
RCP C1   C1   C 0 1 N N N -2.806 32.090 -27.441 0.824  -4.862 -8.375  C1   RCP 24 
RCP C2   C2   C 0 1 N N N -1.875 31.058 -27.548 1.690  -4.785 -7.272  C2   RCP 25 
RCP C3   C3   C 0 1 N N N -0.719 31.223 -28.305 3.073  -4.825 -7.447  C3   RCP 26 
RCP C4   C4   C 0 1 N N N -0.485 32.426 -28.963 3.609  -4.943 -8.726  C4   RCP 27 
RCP C5   C5   C 0 1 N N N -1.409 33.461 -28.859 2.763  -5.021 -9.832  C5   RCP 28 
RCP C6   C6   C 0 1 N N N -2.565 33.295 -28.099 1.368  -4.982 -9.673  C6   RCP 29 
RCP C7   C7   C 0 1 N N N -3.478 34.340 -28.001 0.502  -5.059 -10.777 C7   RCP 30 
RCP C8   C8   C 0 1 N N N -4.634 34.182 -27.242 -0.893 -5.020 -10.617 C8   RCP 31 
RCP C13  C13  C 0 1 N N N -4.879 32.976 -26.584 -1.437 -4.900 -9.319  C13  RCP 32 
RCP C12  C12  C 0 1 N N N -6.030 32.845 -25.813 -2.832 -4.861 -9.160  C12  RCP 33 
RCP C11  C11  C 0 1 N N N -6.929 33.902 -25.696 -3.678 -4.939 -10.267 C11  RCP 34 
RCP C10  C10  C 0 1 N N N -6.680 35.102 -26.355 -3.142 -5.057 -11.545 C10  RCP 35 
RCP C9   C9   C 0 1 N N N -5.530 35.239 -27.129 -1.759 -5.097 -11.720 C9   RCP 36 
RCP H291 1H29 H 0 0 N N N -5.688 33.746 -15.865 1.974  -0.707 0.674   H291 RCP 37 
RCP H292 2H29 H 0 0 N N N -5.766 33.801 -17.672 1.206  -1.112 -0.870  H292 RCP 38 
RCP H301 1H30 H 0 0 N N N -4.946 36.054 -17.729 -0.616 -2.338 0.322   H301 RCP 39 
RCP H302 2H30 H 0 0 N N N -6.224 36.012 -16.461 0.963  -2.961 0.827   H302 RCP 40 
RCP H281 1H28 H 0 0 N N N -2.739 36.185 -17.172 -1.091 -0.503 3.372   H281 RCP 41 
RCP H282 2H28 H 0 0 N N N -2.218 36.285 -15.458 -1.812 -0.901 1.804   H282 RCP 42 
RCP H271 1H27 H 0 0 N N N -1.776 34.042 -16.592 -0.904 1.428  1.764   H271 RCP 43 
RCP H272 2H27 H 0 0 N N N -2.760 33.958 -15.076 0.685  0.837  2.285   H272 RCP 44 
RCP H25  H25  H 0 1 N N N -5.378 32.597 -18.749 1.481  0.417  -1.831  H25  RCP 45 
RCP H241 1H24 H 0 0 N N N -3.499 32.215 -20.308 -0.567 -0.832 -2.327  H241 RCP 46 
RCP H242 2H24 H 0 0 N N N -3.099 30.672 -19.467 -1.402 0.617  -2.880  H242 RCP 47 
RCP H231 1H23 H 0 0 N N N -4.443 30.093 -17.281 1.643  2.846  -2.142  H231 RCP 48 
RCP H232 2H23 H 0 0 N N N -5.911 31.128 -16.963 -0.018 2.945  -2.708  H232 RCP 49 
RCP H221 1H22 H 0 0 N N N -6.352 28.892 -18.093 1.458  3.004  -4.647  H221 RCP 50 
RCP H222 2H22 H 0 0 N N N -6.988 30.362 -18.938 2.321  1.565  -4.110  H222 RCP 51 
RCP H211 1H21 H 0 0 N N N -4.429 28.826 -19.626 -0.598 1.710  -5.032  H211 RCP 52 
RCP H212 2H21 H 0 0 N N N -5.958 28.833 -20.567 0.760  0.964  -5.883  H212 RCP 53 
RCP H20  H20  H 0 1 N N N -3.340 29.771 -21.700 -1.754 -0.427 -5.038  H20  RCP 54 
RCP H191 1H19 H 0 0 N N N -4.835 32.187 -22.855 -1.515 -2.097 -3.247  H191 RCP 55 
RCP H192 2H19 H 0 0 N N N -3.235 32.232 -22.011 -0.081 -2.775 -4.022  H192 RCP 56 
RCP H171 1H17 H 0 0 N N N -5.435 28.564 -22.234 0.757  -1.635 -6.302  H171 RCP 57 
RCP H172 2H17 H 0 0 N N N -6.095 30.066 -22.992 -0.163 -0.255 -6.909  H172 RCP 58 
RCP H181 1H18 H 0 0 N N N -3.081 32.260 -24.541 -2.023 -4.174 -4.528  H181 RCP 59 
RCP H182 2H18 H 0 0 N N N -2.204 30.903 -23.756 -2.926 -2.796 -5.164  H182 RCP 60 
RCP H161 1H16 H 0 0 N N N -3.659 28.447 -23.898 -2.144 -1.705 -7.297  H161 RCP 61 
RCP H162 2H16 H 0 0 N N N -5.226 28.632 -24.758 -0.728 -2.353 -8.124  H162 RCP 62 
RCP H2   H2   H 0 1 N N N -2.052 30.122 -27.039 1.317  -4.690 -6.255  H2   RCP 63 
RCP H3   H3   H 0 1 N N N -0.004 30.417 -28.382 3.732  -4.765 -6.586  H3   RCP 64 
RCP H4   H4   H 0 1 N N N 0.411  32.556 -29.552 4.686  -4.976 -8.863  H4   RCP 65 
RCP H5   H5   H 0 1 N N N -1.230 34.396 -29.369 3.204  -5.113 -10.823 H5   RCP 66 
RCP H7   H7   H 0 1 N N N -3.290 35.272 -28.513 0.923  -5.152 -11.779 H7   RCP 67 
RCP H9   H9   H 0 1 N N N -5.334 36.169 -27.643 -1.362 -5.190 -12.729 H9   RCP 68 
RCP H12  H12  H 0 1 N N N -6.228 31.915 -25.301 -3.296 -4.769 -8.181  H12  RCP 69 
RCP H11  H11  H 0 1 N N N -7.819 33.790 -25.094 -4.755 -4.906 -10.130 H11  RCP 70 
RCP H10  H10  H 0 1 N N N -7.375 35.924 -26.267 -3.800 -5.116 -12.407 H10  RCP 71 
# 
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 
RCP C29 C30  SING N N 1  
RCP C29 N26  SING N N 2  
RCP C29 H291 SING N N 3  
RCP C29 H292 SING N N 4  
RCP C30 O28  SING N N 5  
RCP C30 H301 SING N N 6  
RCP C30 H302 SING N N 7  
RCP O28 C28  SING N N 8  
RCP C28 C27  SING N N 9  
RCP C28 H281 SING N N 10 
RCP C28 H282 SING N N 11 
RCP C27 N26  SING N N 12 
RCP C27 H271 SING N N 13 
RCP C27 H272 SING N N 14 
RCP N26 C26  SING N N 15 
RCP C26 O26  DOUB N N 16 
RCP C26 C25  SING N N 17 
RCP C25 C24  SING N N 18 
RCP C25 C23  SING N N 19 
RCP C25 H25  SING N N 20 
RCP C24 N20  SING N N 21 
RCP C24 H241 SING N N 22 
RCP C24 H242 SING N N 23 
RCP C23 C22  SING N N 24 
RCP C23 H231 SING N N 25 
RCP C23 H232 SING N N 26 
RCP C22 C21  SING N N 27 
RCP C22 H221 SING N N 28 
RCP C22 H222 SING N N 29 
RCP C21 N20  SING N N 30 
RCP C21 H211 SING N N 31 
RCP C21 H212 SING N N 32 
RCP N20 C20  SING N N 33 
RCP C20 C19  SING N N 34 
RCP C20 C17  SING N N 35 
RCP C20 H20  SING N N 36 
RCP C19 C18  SING N N 37 
RCP C19 H191 SING N N 38 
RCP C19 H192 SING N N 39 
RCP C18 N15  SING N N 40 
RCP C18 H181 SING N N 41 
RCP C18 H182 SING N N 42 
RCP C17 C16  SING N N 43 
RCP C17 H171 SING N N 44 
RCP C17 H172 SING N N 45 
RCP C16 N15  SING N N 46 
RCP C16 H161 SING N N 47 
RCP C16 H162 SING N N 48 
RCP N15 C15  SING N N 49 
RCP C15 O15  DOUB N N 50 
RCP C15 C14  SING N N 51 
RCP C14 C1   SING N N 52 
RCP C14 C13  DOUB N N 53 
RCP C1  C2   SING N N 54 
RCP C1  C6   DOUB N N 55 
RCP C2  C3   DOUB N N 56 
RCP C2  H2   SING N N 57 
RCP C3  C4   SING N N 58 
RCP C3  H3   SING N N 59 
RCP C4  C5   DOUB N N 60 
RCP C4  H4   SING N N 61 
RCP C5  C6   SING N N 62 
RCP C5  H5   SING N N 63 
RCP C6  C7   SING N N 64 
RCP C7  C8   DOUB N N 65 
RCP C7  H7   SING N N 66 
RCP C8  C13  SING N N 67 
RCP C8  C9   SING N N 68 
RCP C13 C12  SING N N 69 
RCP C12 C11  DOUB N N 70 
RCP C12 H12  SING N N 71 
RCP C11 C10  SING N N 72 
RCP C11 H11  SING N N 73 
RCP C10 C9   DOUB N N 74 
RCP C10 H10  SING N N 75 
RCP C9  H9   SING N N 76 
# 
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 
RCP SMILES           ACDLabs              10.04 O=C(N1CCOCC1)C6CCCN(C5CCN(C(=O)c4c2ccccc2cc3ccccc34)CC5)C6                                                                                                                                 
RCP InChI            InChI                1.02b InChI=1/C30H35N3O3/c34-29(32-16-18-36-19-17-32)24-8-5-13-33(21-24)25-11-14-31(15-12-25)30(35)28-26-9-3-1-6-22(26)20-23-7-2-4-10-27(23)28/h1-4,6-7,9-10,20,24-25H,5,8,11-19,21H2/t24-/m1/s1 
RCP InChIKey         InChI                1.02b LDQKDRLEMKIYMC-XMMPIXPABP                                                                                                                                                                  
RCP SMILES_CANONICAL CACTVS               3.341 O=C([C@@H]1CCCN(C1)C2CCN(CC2)C(=O)c3c4ccccc4cc5ccccc35)N6CCOCC6                                                                                                                            
RCP SMILES           CACTVS               3.341 O=C([CH]1CCCN(C1)C2CCN(CC2)C(=O)c3c4ccccc4cc5ccccc35)N6CCOCC6                                                                                                                              
RCP SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 c1ccc2c(c1)cc3ccccc3c2C(=O)N4CCC(CC4)[N@]5CCC[C@H](C5)C(=O)N6CCOCC6                                                                                                                        
RCP SMILES           "OpenEye OEToolkits" 1.5.0 c1ccc2c(c1)cc3ccccc3c2C(=O)N4CCC(CC4)N5CCCC(C5)C(=O)N6CCOCC6                                                                                                                               
# 
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 
RCP "SYSTEMATIC NAME" ACDLabs              10.04 "(3R)-1'-(anthracen-9-ylcarbonyl)-3-(morpholin-4-ylcarbonyl)-1,4'-bipiperidine"             
RCP "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 [(1S,3R)-1-(1-anthracen-9-ylcarbonylpiperidin-4-yl)piperidin-3-yl]-morpholin-4-yl-methanone 
# 
