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 2011-06-04 _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 1W2X _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 R -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 Y N N -3.967 31.927 -26.689 -0.571 -4.823 -8.215 C14 RCP 23 RCP C1 C1 C 0 1 Y N N -2.806 32.090 -27.441 0.824 -4.862 -8.375 C1 RCP 24 RCP C2 C2 C 0 1 Y N N -1.875 31.058 -27.548 1.690 -4.785 -7.272 C2 RCP 25 RCP C3 C3 C 0 1 Y N N -0.719 31.223 -28.305 3.073 -4.825 -7.447 C3 RCP 26 RCP C4 C4 C 0 1 Y N N -0.485 32.426 -28.963 3.609 -4.943 -8.726 C4 RCP 27 RCP C5 C5 C 0 1 Y N N -1.409 33.461 -28.859 2.763 -5.021 -9.832 C5 RCP 28 RCP C6 C6 C 0 1 Y N N -2.565 33.295 -28.099 1.368 -4.982 -9.673 C6 RCP 29 RCP C7 C7 C 0 1 Y N N -3.478 34.340 -28.001 0.502 -5.059 -10.777 C7 RCP 30 RCP C8 C8 C 0 1 Y N N -4.634 34.182 -27.242 -0.893 -5.020 -10.617 C8 RCP 31 RCP C13 C13 C 0 1 Y N N -4.879 32.976 -26.584 -1.437 -4.900 -9.319 C13 RCP 32 RCP C12 C12 C 0 1 Y N N -6.030 32.845 -25.813 -2.832 -4.861 -9.160 C12 RCP 33 RCP C11 C11 C 0 1 Y N N -6.929 33.902 -25.696 -3.678 -4.939 -10.267 C11 RCP 34 RCP C10 C10 C 0 1 Y N N -6.680 35.102 -26.355 -3.142 -5.057 -11.545 C10 RCP 35 RCP C9 C9 C 0 1 Y 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 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" RCP InChI InChI 1.03 "InChI=1S/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 1.03 LDQKDRLEMKIYMC-XMMPIXPASA-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 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" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site RCP "Create component" 2004-07-09 EBI RCP "Modify descriptor" 2011-06-04 RCSB RCP "Modify model coordinates code" 2011-10-04 EBI RCP "Other modification" 2011-10-04 EBI #