data_RPF
# 
_chem_comp.id                                    RPF 
_chem_comp.name                                  1-{4-[3-(2-METHOXY-BENZYLOXY)-PROPOXY]-PHENYL}-6-(1,2,,3,4-TETRAHYDRO-QUINOLIN-7-YLOXYMETHYL)-PIPERAZIN-2-ONE 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C31 H37 N3 O5" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2005-02-18 
_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                        531.643 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     RPF 
_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        2BKT 
_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 
RPF C1   C1   C 0 1 N N N 79.752 18.523 76.153 10.463 -0.585 -2.415 C1   RPF 1  
RPF O1   O1   O 0 1 N N N 78.887 17.603 75.520 9.156  -0.539 -1.839 O1   RPF 2  
RPF C2   C2   C 0 1 Y N N 79.362 16.298 75.620 9.232  0.281  -0.758 C2   RPF 3  
RPF C3   C3   C 0 1 Y N N 78.879 15.419 76.637 8.102  0.526  0.009  C3   RPF 4  
RPF C4   C4   C 0 1 N N N 77.847 15.893 77.637 6.791  -0.122 -0.352 C4   RPF 5  
RPF O2   O2   O 0 1 N N N 76.812 14.958 77.833 5.790  0.272  0.589  O2   RPF 6  
RPF C5   C5   C 0 1 Y N N 80.333 15.848 74.691 10.438 0.879  -0.423 C5   RPF 7  
RPF C6   C6   C 0 1 Y N N 80.828 14.522 74.768 10.513 1.712  0.676  C6   RPF 8  
RPF C7   C7   C 0 1 Y N N 80.358 13.647 75.763 9.387  1.950  1.443  C7   RPF 9  
RPF C8   C8   C 0 1 Y N N 79.390 14.096 76.692 8.184  1.355  1.111  C8   RPF 10 
RPF C9   C9   C 0 1 Y N N 77.875 22.730 73.635 -4.921 0.884  -0.540 C9   RPF 11 
RPF C10  C10  C 0 1 Y N N 78.710 23.014 72.556 -5.665 1.675  0.320  C10  RPF 12 
RPF C11  C11  C 0 1 Y N N 79.160 22.018 71.691 -5.644 3.058  0.186  C11  RPF 13 
RPF C12  C12  C 0 1 Y N N 78.774 20.660 71.900 -4.884 3.648  -0.812 C12  RPF 14 
RPF C13  C13  C 0 1 Y N N 77.929 20.344 72.991 -4.147 2.851  -1.674 C13  RPF 15 
RPF C14  C14  C 0 1 Y N N 77.475 21.370 73.858 -4.165 1.478  -1.541 C14  RPF 16 
RPF C20  C20  C 0 1 N N S 75.190 23.999 74.917 -4.062 -2.520 -1.338 C20  RPF 17 
RPF C21  C21  C 0 1 N N N 75.059 25.508 74.614 -5.491 -3.059 -1.415 C21  RPF 18 
RPF N2   N2   N 0 1 N N N 73.908 26.179 75.197 -5.472 -4.502 -1.134 N2   RPF 19 
RPF C22  C22  C 0 1 N N N 72.864 25.554 75.997 -5.214 -4.644 0.303  C22  RPF 20 
RPF C23  C23  C 0 1 N N N 73.026 24.052 76.281 -3.967 -3.899 0.686  C23  RPF 21 
RPF N3   N3   N 0 1 N N N 74.125 23.380 75.760 -3.454 -2.919 -0.069 N3   RPF 22 
RPF O5   O5   O 0 1 N N N 72.164 23.522 76.967 -3.408 -4.191 1.722  O5   RPF 23 
RPF C24  C24  C 0 1 N N N 76.634 23.773 75.488 -4.089 -0.993 -1.431 C24  RPF 24 
RPF O6   O6   O 0 1 N N N 77.510 23.866 74.382 -4.937 -0.468 -0.408 O6   RPF 25 
RPF C25  C25  C 0 1 Y N N 73.988 21.051 75.034 -2.341 -1.451 1.494  C25  RPF 26 
RPF C26  C26  C 0 1 Y N N 74.241 22.019 76.050 -2.297 -2.261 0.366  C26  RPF 27 
RPF C27  C27  C 0 1 Y N N 74.626 21.573 77.357 -1.105 -2.418 -0.328 C27  RPF 28 
RPF C28  C28  C 0 1 Y N N 74.752 20.199 77.636 0.034  -1.766 0.100  C28  RPF 29 
RPF C29  C29  C 0 1 Y N N 74.500 19.232 76.625 -0.009 -0.961 1.229  C29  RPF 30 
RPF C30  C30  C 0 1 Y N N 74.118 19.665 75.327 -1.200 -0.803 1.923  C30  RPF 31 
RPF O7   O7   O 0 1 N N N 74.609 17.863 76.837 1.114  -0.322 1.652  O7   RPF 32 
RPF C31  C31  C 0 1 N N N 74.471 17.341 78.151 2.159  -0.679 0.745  C31  RPF 33 
RPF C32  C32  C 0 1 N N N 74.510 15.799 78.069 3.458  0.010  1.166  C32  RPF 34 
RPF C33  C33  C 0 1 N N N 75.604 15.217 77.139 4.576  -0.372 0.195  C33  RPF 35 
RPF C34  C34  C 0 1 N N N 80.593 19.976 70.268 -6.047 5.798  -0.321 C34  RPF 36 
RPF C35  C35  C 0 1 N N N 80.508 21.395 69.657 -6.159 5.287  1.121  C35  RPF 37 
RPF N1   N1   N 0 1 N N N 79.978 22.366 70.638 -6.402 3.839  1.066  N1   RPF 38 
RPF C36  C36  C 0 1 N N N 79.264 19.581 70.963 -4.835 5.144  -0.984 C36  RPF 39 
RPF H1C1 1H1C H 0 0 N N N 79.266 19.509 76.202 10.764 0.419  -2.712 H1C1 RPF 40 
RPF H1C2 2H1C H 0 0 N N N 80.687 18.603 75.578 11.170 -0.975 -1.683 H1C2 RPF 41 
RPF H1C3 3H1C H 0 0 N N N 79.977 18.174 77.172 10.451 -1.235 -3.290 H1C3 RPF 42 
RPF H4C1 1H4C H 0 0 N N N 77.395 16.814 77.240 6.493  0.193  -1.352 H4C1 RPF 43 
RPF H4C2 2H4C H 0 0 N N N 78.349 16.063 78.601 6.903  -1.206 -0.331 H4C2 RPF 44 
RPF H5   H5   H 0 1 N N N 80.696 16.516 73.924 11.318 0.693  -1.021 H5   RPF 45 
RPF H6   H6   H 0 1 N N N 81.569 14.183 74.060 11.452 2.178  0.937  H6   RPF 46 
RPF H7   H7   H 0 1 N N N 80.734 12.636 75.818 9.447  2.602  2.302  H7   RPF 47 
RPF H8   H8   H 0 1 N N N 79.034 13.421 77.456 7.306  1.543  1.711  H8   RPF 48 
RPF H10  H10  H 0 1 N N N 79.017 24.035 72.385 -6.259 1.217  1.098  H10  RPF 49 
RPF H13  H13  H 0 1 N N N 77.630 19.321 73.163 -3.555 3.308  -2.453 H13  RPF 50 
RPF H14  H14  H 0 1 N N N 76.827 21.128 74.687 -3.588 0.863  -2.217 H14  RPF 51 
RPF H20  H20  H 0 1 N N N 75.033 23.459 73.972 -3.476 -2.923 -2.164 H20  RPF 52 
RPF H211 1H21 H 0 0 N N N 74.931 25.585 73.524 -6.114 -2.552 -0.678 H211 RPF 53 
RPF H212 2H21 H 0 0 N N N 75.960 26.001 75.008 -5.893 -2.888 -2.414 H212 RPF 54 
RPF H2   H2   H 0 1 N N N 74.306 26.867 75.805 -6.408 -4.842 -1.296 H2   RPF 55 
RPF H221 1H22 H 0 0 N N N 71.942 25.645 75.404 -6.062 -4.246 0.862  H221 RPF 56 
RPF H222 2H22 H 0 0 N N N 72.846 26.069 76.969 -5.090 -5.699 0.545  H222 RPF 57 
RPF H241 1H24 H 0 0 N N N 76.720 22.796 75.987 -3.079 -0.603 -1.301 H241 RPF 58 
RPF H242 2H24 H 0 0 N N N 76.877 24.537 76.241 -4.470 -0.695 -2.408 H242 RPF 59 
RPF H25  H25  H 0 1 N N N 73.698 21.370 74.044 -3.268 -1.329 2.034  H25  RPF 60 
RPF H27  H27  H 0 1 N N N 74.821 22.297 78.134 -1.070 -3.048 -1.205 H27  RPF 61 
RPF H28  H28  H 0 1 N N N 75.042 19.877 78.625 0.962  -1.888 -0.441 H28  RPF 62 
RPF H30  H30  H 0 1 N N N 73.924 18.935 74.555 -1.234 -0.173 2.800  H30  RPF 63 
RPF H311 1H31 H 0 0 N N N 73.519 17.672 78.591 1.889  -0.361 -0.263 H311 RPF 64 
RPF H312 2H31 H 0 0 N N N 75.295 17.702 78.785 2.299  -1.760 0.759  H312 RPF 65 
RPF H321 1H32 H 0 0 N N N 73.545 15.487 77.644 3.727  -0.308 2.174  H321 RPF 66 
RPF H322 2H32 H 0 0 N N N 74.697 15.416 79.083 3.317  1.091  1.152  H322 RPF 67 
RPF H331 1H33 H 0 0 N N N 75.234 14.264 76.734 4.307  -0.054 -0.812 H331 RPF 68 
RPF H332 2H33 H 0 0 N N N 75.808 15.944 76.339 4.717  -1.452 0.209  H332 RPF 69 
RPF H341 1H34 H 0 0 N N N 81.395 19.969 71.021 -5.920 6.881  -0.316 H341 RPF 70 
RPF H342 2H34 H 0 0 N N N 80.802 19.255 69.464 -6.950 5.537  -0.872 H342 RPF 71 
RPF H351 1H35 H 0 0 N N N 79.828 21.364 68.793 -5.230 5.485  1.656  H351 RPF 72 
RPF H352 2H35 H 0 0 N N N 81.515 21.712 69.349 -6.989 5.782  1.625  H352 RPF 73 
RPF H1   H1   H 0 1 N N N 79.442 23.014 70.097 -7.076 3.430  1.631  H1   RPF 74 
RPF H361 1H36 H 0 0 N N N 78.502 19.433 70.184 -3.923 5.529  -0.528 H361 RPF 75 
RPF H362 2H36 H 0 0 N N N 79.430 18.661 71.542 -4.834 5.383  -2.048 H362 RPF 76 
# 
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 
RPF C1  O1   SING N N 1  
RPF C1  H1C1 SING N N 2  
RPF C1  H1C2 SING N N 3  
RPF C1  H1C3 SING N N 4  
RPF O1  C2   SING N N 5  
RPF C2  C3   DOUB Y N 6  
RPF C2  C5   SING Y N 7  
RPF C3  C4   SING N N 8  
RPF C3  C8   SING Y N 9  
RPF C4  O2   SING N N 10 
RPF C4  H4C1 SING N N 11 
RPF C4  H4C2 SING N N 12 
RPF O2  C33  SING N N 13 
RPF C5  C6   DOUB Y N 14 
RPF C5  H5   SING N N 15 
RPF C6  C7   SING Y N 16 
RPF C6  H6   SING N N 17 
RPF C7  C8   DOUB Y N 18 
RPF C7  H7   SING N N 19 
RPF C8  H8   SING N N 20 
RPF C9  C10  DOUB Y N 21 
RPF C9  C14  SING Y N 22 
RPF C9  O6   SING N N 23 
RPF C10 C11  SING Y N 24 
RPF C10 H10  SING N N 25 
RPF C11 C12  DOUB Y N 26 
RPF C11 N1   SING N N 27 
RPF C12 C13  SING Y N 28 
RPF C12 C36  SING N N 29 
RPF C13 C14  DOUB Y N 30 
RPF C13 H13  SING N N 31 
RPF C14 H14  SING N N 32 
RPF C20 C21  SING N N 33 
RPF C20 N3   SING N N 34 
RPF C20 C24  SING N N 35 
RPF C20 H20  SING N N 36 
RPF C21 N2   SING N N 37 
RPF C21 H211 SING N N 38 
RPF C21 H212 SING N N 39 
RPF N2  C22  SING N N 40 
RPF N2  H2   SING N N 41 
RPF C22 C23  SING N N 42 
RPF C22 H221 SING N N 43 
RPF C22 H222 SING N N 44 
RPF C23 N3   SING N N 45 
RPF C23 O5   DOUB N N 46 
RPF N3  C26  SING N N 47 
RPF C24 O6   SING N N 48 
RPF C24 H241 SING N N 49 
RPF C24 H242 SING N N 50 
RPF C25 C26  DOUB Y N 51 
RPF C25 C30  SING Y N 52 
RPF C25 H25  SING N N 53 
RPF C26 C27  SING Y N 54 
RPF C27 C28  DOUB Y N 55 
RPF C27 H27  SING N N 56 
RPF C28 C29  SING Y N 57 
RPF C28 H28  SING N N 58 
RPF C29 C30  DOUB Y N 59 
RPF C29 O7   SING N N 60 
RPF C30 H30  SING N N 61 
RPF O7  C31  SING N N 62 
RPF C31 C32  SING N N 63 
RPF C31 H311 SING N N 64 
RPF C31 H312 SING N N 65 
RPF C32 C33  SING N N 66 
RPF C32 H321 SING N N 67 
RPF C32 H322 SING N N 68 
RPF C33 H331 SING N N 69 
RPF C33 H332 SING N N 70 
RPF C34 C35  SING N N 71 
RPF C34 C36  SING N N 72 
RPF C34 H341 SING N N 73 
RPF C34 H342 SING N N 74 
RPF C35 N1   SING N N 75 
RPF C35 H351 SING N N 76 
RPF C35 H352 SING N N 77 
RPF N1  H1   SING N N 78 
RPF C36 H361 SING N N 79 
RPF C36 H362 SING N N 80 
# 
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 
RPF SMILES           ACDLabs              10.04 O=C5N(c2ccc(OCCCOCc1ccccc1OC)cc2)C(COc4ccc3c(NCCC3)c4)CNC5                                                                                                                                                 
RPF InChI            InChI                1.02b InChI=1/C31H37N3O5/c1-36-30-8-3-2-6-24(30)21-37-16-5-17-38-27-13-10-25(11-14-27)34-26(19-32-20-31(34)35)22-39-28-12-9-23-7-4-15-33-29(23)18-28/h2-3,6,8-14,18,26,32-33H,4-5,7,15-17,19-22H2,1H3/t26-/m0/s1 
RPF InChIKey         InChI                1.02b JXFXZCANEQOOHW-SANMLTNEBP                                                                                                                                                                                  
RPF SMILES_CANONICAL CACTVS               3.341 COc1ccccc1COCCCOc2ccc(cc2)N3[C@@H](CNCC3=O)COc4ccc5CCCNc5c4                                                                                                                                                
RPF SMILES           CACTVS               3.341 COc1ccccc1COCCCOc2ccc(cc2)N3[CH](CNCC3=O)COc4ccc5CCCNc5c4                                                                                                                                                  
RPF SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 COc1ccccc1COCCCOc2ccc(cc2)N3[C@@H](CNCC3=O)COc4ccc5c(c4)NCCC5                                                                                                                                              
RPF SMILES           "OpenEye OEToolkits" 1.5.0 COc1ccccc1COCCCOc2ccc(cc2)N3C(CNCC3=O)COc4ccc5c(c4)NCCC5                                                                                                                                                   
# 
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 
RPF "SYSTEMATIC NAME" ACDLabs              10.04 (6S)-1-(4-{3-[(2-methoxybenzyl)oxy]propoxy}phenyl)-6-[(1,2,3,4-tetrahydroquinolin-7-yloxy)methyl]piperazin-2-one   
RPF "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 (6S)-1-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]-6-(1,2,3,4-tetrahydroquinolin-7-yloxymethyl)piperazin-2-one 
# 
