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 2011-06-04 _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 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" RPF InChI InChI 1.03 "InChI=1S/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 1.03 JXFXZCANEQOOHW-SANMLTNESA-N # 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" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site RPF "Create component" 2005-02-18 EBI RPF "Modify descriptor" 2011-06-04 RCSB #