data_RPR # _chem_comp.id RPR _chem_comp.name "3-[(3'-AMINOMETHYL-BIPHENYL-4-CARBONYL)-AMINO]-2-(3-CARBAMIMIDOYL-BENZYL)-BUTYRIC ACID METHYL ESTER" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C27 H30 N4 O3" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms RPR128515 _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2000-05-22 _chem_comp.pdbx_modified_date 2021-03-01 _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 458.552 _chem_comp.one_letter_code ? _chem_comp.three_letter_code RPR _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 1F0U _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 RPR C1 C1 C 0 1 Y N N 12.505 -14.871 23.483 -1.318 -0.050 6.219 C1 RPR 1 RPR C2 C2 C 0 1 Y N N 12.909 -13.611 23.881 0.062 -0.102 6.031 C2 RPR 2 RPR C3 C3 C 0 1 Y N N 14.053 -13.515 24.654 0.911 -0.080 7.136 C3 RPR 3 RPR C4 C4 C 0 1 Y N N 14.769 -14.636 25.046 0.382 -0.014 8.409 C4 RPR 4 RPR C5 C5 C 0 1 Y N N 14.350 -15.894 24.655 -0.988 0.029 8.589 C5 RPR 5 RPR C6 C6 C 0 1 Y N N 13.217 -16.013 23.857 -1.836 0.008 7.497 C6 RPR 6 RPR C7 C7 C 0 1 Y N N 10.085 -11.218 22.983 2.246 -1.058 3.129 C7 RPR 7 RPR C8 C8 C 0 1 Y N N 10.782 -10.077 22.586 1.676 -0.306 2.099 C8 RPR 8 RPR C9 C9 C 0 1 Y N N 12.173 -10.112 22.643 0.579 0.517 2.362 C9 RPR 9 RPR C10 C10 C 0 1 Y N N 12.840 -11.249 23.075 0.053 0.577 3.633 C10 RPR 10 RPR C11 C11 C 0 1 Y N N 12.155 -12.387 23.459 0.624 -0.173 4.661 C11 RPR 11 RPR C12 C12 C 0 1 Y N N 10.771 -12.355 23.414 1.723 -0.991 4.400 C12 RPR 12 RPR C13 C13 C 0 1 N N N 10.060 -8.868 22.145 2.236 -0.377 0.734 C13 RPR 13 RPR N14 N14 N 0 1 N N N 10.780 -8.000 21.388 1.686 0.348 -0.258 N14 RPR 14 RPR C15 C15 C 0 1 N N R 10.284 -6.678 21.006 2.241 0.278 -1.612 C15 RPR 15 RPR C16 C16 C 0 1 N N N 10.787 -6.351 19.594 3.323 1.348 -1.775 C16 RPR 16 RPR C17 C17 C 0 1 N N R 10.731 -5.635 22.059 1.128 0.518 -2.633 C17 RPR 17 RPR C18 C18 C 0 1 N N N 10.081 -4.289 21.697 0.063 -0.535 -2.472 C18 RPR 18 RPR O19 O19 O 0 1 N N N 8.655 -4.363 21.668 -1.228 -0.216 -2.648 O19 RPR 19 RPR C20 C20 C 0 1 N N N 12.273 -5.516 22.131 1.708 0.445 -4.047 C20 RPR 20 RPR C21 C21 C 0 1 N N N 12.784 -17.363 23.361 -3.328 0.057 7.702 C21 RPR 21 RPR N22 N22 N 0 1 N N N 13.285 -17.615 22.006 -3.775 1.456 7.712 N22 RPR 22 RPR C23 C23 C 0 1 Y N N 12.257 -4.518 24.481 -0.080 -0.211 -5.665 C23 RPR 23 RPR C24 C24 C 0 1 Y N N 12.860 -3.752 25.486 -1.075 0.111 -6.587 C24 RPR 24 RPR C25 C25 C 0 1 Y N N 14.061 -3.096 25.217 -1.330 1.448 -6.889 C25 RPR 25 RPR C26 C26 C 0 1 Y N N 14.629 -3.183 23.956 -0.601 2.444 -6.271 C26 RPR 26 RPR C27 C27 C 0 1 Y N N 14.018 -3.936 22.964 0.380 2.117 -5.353 C27 RPR 27 RPR C28 C28 C 0 1 Y N N 12.839 -4.630 23.217 0.637 0.792 -5.049 C28 RPR 28 RPR C29 C29 C 0 1 N N N 12.242 -3.632 26.817 -1.855 -0.961 -7.246 C29 RPR 29 RPR N30 N30 N 0 1 N N N 12.949 -3.259 27.879 -2.834 -0.638 -8.161 N30 RPR 30 RPR N31 N31 N 0 1 N N N 10.935 -3.912 26.963 -1.615 -2.209 -6.962 N31 RPR 31 RPR O32 O32 O 0 1 N N N 10.679 -3.286 21.443 0.372 -1.667 -2.185 O32 RPR 32 RPR O33 O33 O 0 1 N N N 8.892 -8.652 22.435 3.194 -1.090 0.506 O33 RPR 33 RPR C34 C34 C 0 1 N N N 7.904 -3.253 21.165 -2.254 -1.231 -2.492 C34 RPR 34 RPR H11 1H1 H 0 1 N N N 11.601 -14.966 22.857 -1.981 -0.067 5.366 H11 RPR 35 RPR H31 1H3 H 0 1 N N N 14.404 -12.517 24.966 1.982 -0.116 6.996 H31 RPR 36 RPR H41 1H4 H 0 1 N N N 15.672 -14.526 25.669 1.039 0.002 9.265 H41 RPR 37 RPR H51 1H5 H 0 1 N N N 14.910 -16.788 24.974 -1.398 0.081 9.587 H51 RPR 38 RPR H71 1H7 H 0 1 N N N 8.982 -11.221 22.955 3.097 -1.692 2.927 H71 RPR 39 RPR H91 1H9 H 0 1 N N N 12.755 -9.225 22.341 0.137 1.099 1.567 H91 RPR 40 RPR H101 1H10 H 0 0 N N N 13.942 -11.248 23.114 -0.797 1.211 3.836 H101 RPR 41 RPR H121 1H12 H 0 0 N N N 10.206 -13.249 23.726 2.164 -1.573 5.197 H121 RPR 42 RPR H141 1H14 H 0 0 N N N 11.698 -8.342 21.104 0.921 0.917 -0.077 H141 RPR 43 RPR H151 1H15 H 0 0 N N N 9.169 -6.658 20.981 2.678 -0.707 -1.775 H151 RPR 44 RPR H161 1H16 H 0 0 N N N 10.408 -5.343 19.302 2.887 2.333 -1.612 H161 RPR 45 RPR H162 2H16 H 0 0 N N N 11.895 -6.431 19.507 4.116 1.177 -1.048 H162 RPR 46 RPR H163 3H16 H 0 0 N N N 10.516 -7.138 18.852 3.736 1.296 -2.783 H163 RPR 47 RPR H171 1H17 H 0 0 N N N 10.399 -5.959 23.072 0.692 1.503 -2.470 H171 RPR 48 RPR H201 1H20 H 0 0 N N N 12.722 -6.533 22.207 2.534 1.151 -4.138 H201 RPR 49 RPR H202 2H20 H 0 0 N N N 12.668 -5.191 21.140 2.071 -0.564 -4.239 H202 RPR 50 RPR H211 1H21 H 0 0 N N N 13.082 -18.173 24.065 -3.824 -0.476 6.891 H211 RPR 51 RPR H212 2H21 H 0 0 N N N 11.677 -17.485 23.418 -3.580 -0.411 8.653 H212 RPR 52 RPR H221 1H22 H 0 0 N N N 12.991 -18.531 21.669 -4.775 1.440 7.851 H221 RPR 53 RPR H222 2H22 H 0 0 N N N 14.297 -17.503 21.953 -3.375 1.882 8.534 H222 RPR 54 RPR H231 1H23 H 0 0 N N N 11.308 -5.041 24.688 0.121 -1.245 -5.427 H231 RPR 55 RPR H251 1H25 H 0 0 N N N 14.562 -2.507 26.003 -2.097 1.705 -7.605 H251 RPR 56 RPR H261 1H26 H 0 0 N N N 15.571 -2.650 23.741 -0.797 3.480 -6.504 H261 RPR 57 RPR H271 1H27 H 0 0 N N N 14.475 -3.983 21.961 0.948 2.899 -4.871 H271 RPR 58 RPR H301 1H30 H 0 0 N N N 12.520 -3.175 28.801 -3.344 -1.341 -8.593 H301 RPR 59 RPR H302 2H30 H 0 0 N N N 13.398 -2.370 27.660 -3.012 0.290 -8.372 H302 RPR 60 RPR H311 1H31 H 0 0 N N N 10.255 -3.159 26.852 -2.125 -2.911 -7.394 H311 RPR 61 RPR H341 1H34 H 0 0 N N N 6.790 -3.310 21.142 -3.234 -0.788 -2.672 H341 RPR 62 RPR H342 2H34 H 0 0 N N N 8.202 -2.337 21.726 -2.082 -2.034 -3.209 H342 RPR 63 RPR H343 3H34 H 0 0 N N N 8.269 -3.010 20.139 -2.218 -1.633 -1.480 H343 RPR 64 # # 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 RPR C1 C2 DOUB Y N 1 RPR C1 C6 SING Y N 2 RPR C1 H11 SING N N 3 RPR C2 C3 SING Y N 4 RPR C2 C11 SING Y N 5 RPR C3 C4 DOUB Y N 6 RPR C3 H31 SING N N 7 RPR C4 C5 SING Y N 8 RPR C4 H41 SING N N 9 RPR C5 C6 DOUB Y N 10 RPR C5 H51 SING N N 11 RPR C6 C21 SING N N 12 RPR C7 C8 DOUB Y N 13 RPR C7 C12 SING Y N 14 RPR C7 H71 SING N N 15 RPR C8 C9 SING Y N 16 RPR C8 C13 SING N N 17 RPR C9 C10 DOUB Y N 18 RPR C9 H91 SING N N 19 RPR C10 C11 SING Y N 20 RPR C10 H101 SING N N 21 RPR C11 C12 DOUB Y N 22 RPR C12 H121 SING N N 23 RPR C13 N14 SING N N 24 RPR C13 O33 DOUB N N 25 RPR N14 C15 SING N N 26 RPR N14 H141 SING N N 27 RPR C15 C16 SING N N 28 RPR C15 C17 SING N N 29 RPR C15 H151 SING N N 30 RPR C16 H161 SING N N 31 RPR C16 H162 SING N N 32 RPR C16 H163 SING N N 33 RPR C17 C18 SING N N 34 RPR C17 C20 SING N N 35 RPR C17 H171 SING N N 36 RPR C18 O19 SING N N 37 RPR C18 O32 DOUB N N 38 RPR O19 C34 SING N N 39 RPR C20 C28 SING N N 40 RPR C20 H201 SING N N 41 RPR C20 H202 SING N N 42 RPR C21 N22 SING N N 43 RPR C21 H211 SING N N 44 RPR C21 H212 SING N N 45 RPR N22 H221 SING N N 46 RPR N22 H222 SING N N 47 RPR C23 C24 DOUB Y N 48 RPR C23 C28 SING Y N 49 RPR C23 H231 SING N N 50 RPR C24 C25 SING Y N 51 RPR C24 C29 SING N N 52 RPR C25 C26 DOUB Y N 53 RPR C25 H251 SING N N 54 RPR C26 C27 SING Y N 55 RPR C26 H261 SING N N 56 RPR C27 C28 DOUB Y N 57 RPR C27 H271 SING N N 58 RPR C29 N30 SING N N 59 RPR C29 N31 DOUB N N 60 RPR N30 H301 SING N N 61 RPR N30 H302 SING N N 62 RPR N31 H311 SING N N 63 RPR C34 H341 SING N N 64 RPR C34 H342 SING N N 65 RPR C34 H343 SING N N 66 # # 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 RPR SMILES ACDLabs 10.04 "O=C(OC)C(Cc1cc(C(=[N@H])N)ccc1)C(NC(=O)c3ccc(c2cccc(c2)CN)cc3)C" RPR SMILES_CANONICAL CACTVS 3.341 "COC(=O)[C@H](Cc1cccc(c1)C(N)=N)[C@@H](C)NC(=O)c2ccc(cc2)c3cccc(CN)c3" RPR SMILES CACTVS 3.341 "COC(=O)[CH](Cc1cccc(c1)C(N)=N)[CH](C)NC(=O)c2ccc(cc2)c3cccc(CN)c3" RPR SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "C[C@H]([C@@H](Cc1cccc(c1)C(=N)N)C(=O)OC)NC(=O)c2ccc(cc2)c3cccc(c3)CN" RPR SMILES "OpenEye OEToolkits" 1.5.0 "CC(C(Cc1cccc(c1)C(=N)N)C(=O)OC)NC(=O)c2ccc(cc2)c3cccc(c3)CN" RPR InChI InChI 1.03 "InChI=1S/C27H30N4O3/c1-17(24(27(33)34-2)15-18-5-3-8-23(13-18)25(29)30)31-26(32)21-11-9-20(10-12-21)22-7-4-6-19(14-22)16-28/h3-14,17,24H,15-16,28H2,1-2H3,(H3,29,30)(H,31,32)/t17-,24-/m1/s1" RPR InChIKey InChI 1.03 XFKVLKLCLYJKNF-MZNJEOGPSA-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 RPR "SYSTEMATIC NAME" ACDLabs 10.04 "methyl (2R,3R)-3-({[3'-(aminomethyl)biphenyl-4-yl]carbonyl}amino)-2-(3-carbamimidoylbenzyl)butanoate" RPR "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "methyl (2R,3R)-3-[[4-[3-(aminomethyl)phenyl]phenyl]carbonylamino]-2-[(3-carbamimidoylphenyl)methyl]butanoate" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site RPR "Create component" 2000-05-22 RCSB RPR "Modify aromatic_flag" 2011-06-04 RCSB RPR "Modify descriptor" 2011-06-04 RCSB RPR "Modify synonyms" 2021-03-01 PDBE # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id RPR _pdbx_chem_comp_synonyms.name RPR128515 _pdbx_chem_comp_synonyms.provenance ? _pdbx_chem_comp_synonyms.type ? ##