data_5RF # _chem_comp.id 5RF _chem_comp.name "(2~{S})-3-(2-bromophenyl)-2-[2-(4-methoxyphenyl)ethanoylamino]-~{N}-[(1~{S})-1-phenylethyl]propanamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C26 H27 Br N2 O3" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2015-11-17 _chem_comp.pdbx_modified_date 2016-04-08 _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 495.408 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 5RF _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag N _chem_comp.pdbx_ideal_coordinates_details Corina _chem_comp.pdbx_ideal_coordinates_missing_flag N _chem_comp.pdbx_model_coordinates_db_code 5EQH _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 5RF C14 C1 C 0 1 N N S -38.258 11.146 11.635 -0.767 0.849 0.289 C14 5RF 1 5RF C10 C2 C 0 1 N N N -40.541 12.034 12.583 1.609 1.370 0.438 C10 5RF 2 5RF C01 C3 C 0 1 N N N -40.691 19.108 14.629 8.117 0.443 -2.095 C01 5RF 3 5RF O02 O1 O 0 1 N N N -41.817 18.371 14.169 7.634 0.037 -0.813 O02 5RF 4 5RF C03 C4 C 0 1 Y N N -41.659 16.959 14.087 6.454 0.571 -0.401 C03 5RF 5 5RF C04 C5 C 0 1 Y N N -41.447 16.198 15.240 5.927 0.221 0.834 C04 5RF 6 5RF C05 C6 C 0 1 Y N N -41.301 14.826 15.145 4.728 0.764 1.251 C05 5RF 7 5RF C06 C7 C 0 1 Y N N -41.736 16.311 12.820 5.778 1.471 -1.211 C06 5RF 8 5RF C07 C8 C 0 1 Y N N -41.589 14.922 12.727 4.579 2.012 -0.789 C07 5RF 9 5RF C08 C9 C 0 1 Y N N -41.372 14.175 13.875 4.053 1.657 0.439 C08 5RF 10 5RF C09 C10 C 0 1 N N N -41.213 12.613 13.824 2.744 2.248 0.896 C09 5RF 11 5RF O11 O2 O 0 1 N N N -41.189 11.833 11.579 1.839 0.363 -0.197 O11 5RF 12 5RF N12 N1 N 0 1 N N N -39.102 11.713 12.685 0.337 1.703 0.734 N12 5RF 13 5RF C15 C11 C 0 1 N N N -38.084 9.680 11.746 -0.981 -0.277 1.302 C15 5RF 14 5RF C16 C12 C 0 1 Y N N -37.921 8.982 13.118 0.231 -1.172 1.323 C16 5RF 15 5RF C17 C13 C 0 1 Y N N -37.800 7.602 13.112 0.402 -2.129 0.339 C17 5RF 16 5RF BR1 BR1 BR 0 0 N N N -37.825 6.626 11.430 -0.886 -2.315 -1.032 BR1 5RF 17 5RF C19 C14 C 0 1 Y N N -37.659 6.887 14.308 1.515 -2.950 0.359 C19 5RF 18 5RF C20 C15 C 0 1 Y N N -37.640 7.576 15.543 2.457 -2.813 1.362 C20 5RF 19 5RF C21 C16 C 0 1 Y N N -37.760 8.958 15.563 2.286 -1.856 2.345 C21 5RF 20 5RF C22 C17 C 0 1 Y N N -37.899 9.667 14.375 1.176 -1.032 2.322 C22 5RF 21 5RF C23 C18 C 0 1 N N N -38.811 11.425 10.203 -2.025 1.671 0.178 C23 5RF 22 5RF O24 O3 O 0 1 N N N -38.755 10.523 9.326 -2.002 2.854 0.445 O24 5RF 23 5RF N25 N2 N 0 1 N N N -39.400 12.735 9.851 -3.176 1.092 -0.217 N25 5RF 24 5RF C27 C19 C 0 1 N N S -39.917 12.969 8.527 -4.399 1.891 -0.325 C27 5RF 25 5RF C28 C20 C 0 1 N N N -41.168 12.160 8.395 -4.444 2.573 -1.693 C28 5RF 26 5RF C29 C21 C 0 1 Y N N -40.218 14.454 8.340 -5.601 0.994 -0.171 C29 5RF 27 5RF C30 C22 C 0 1 Y N N -41.455 14.916 7.897 -5.605 -0.260 -0.753 C30 5RF 28 5RF C31 C23 C 0 1 Y N N -41.688 16.292 7.743 -6.707 -1.083 -0.612 C31 5RF 29 5RF C32 C24 C 0 1 Y N N -40.693 17.196 8.028 -7.805 -0.651 0.109 C32 5RF 30 5RF C33 C25 C 0 1 Y N N -39.460 16.740 8.470 -7.799 0.602 0.691 C33 5RF 31 5RF C34 C26 C 0 1 Y N N -39.232 15.361 8.620 -6.695 1.423 0.555 C34 5RF 32 5RF H141 H1 H 0 0 N N N -37.265 11.615 11.697 -0.526 0.421 -0.684 H141 5RF 33 5RF H012 H2 H 0 0 N N N -40.937 20.180 14.648 9.064 -0.055 -2.302 H012 5RF 34 5RF H013 H3 H 0 0 N N N -40.424 18.775 15.643 7.389 0.171 -2.860 H013 5RF 35 5RF H011 H4 H 0 0 N N N -39.841 18.939 13.952 8.265 1.523 -2.102 H011 5RF 36 5RF H041 H5 H 0 0 N N N -41.397 16.681 16.205 6.454 -0.477 1.468 H041 5RF 37 5RF H051 H6 H 0 0 N N N -41.132 14.242 16.038 4.317 0.492 2.212 H051 5RF 38 5RF H061 H7 H 0 0 N N N -41.909 16.894 11.928 6.189 1.749 -2.170 H061 5RF 39 5RF H071 H8 H 0 0 N N N -41.644 14.434 11.765 4.052 2.713 -1.420 H071 5RF 40 5RF H091 H9 H 0 0 N N N -42.219 12.173 13.895 2.627 3.245 0.470 H091 5RF 41 5RF H092 H10 H 0 0 N N N -40.618 12.310 14.698 2.736 2.315 1.984 H092 5RF 42 5RF H13 H11 H 0 1 N N N -38.661 11.903 13.562 0.152 2.509 1.242 H13 5RF 43 5RF H152 H12 H 0 0 N N N -38.967 9.227 11.271 -1.135 0.150 2.293 H152 5RF 44 5RF H151 H13 H 0 0 N N N -37.185 9.430 11.163 -1.858 -0.860 1.018 H151 5RF 45 5RF H191 H14 H 0 0 N N N -37.565 5.811 14.287 1.649 -3.697 -0.409 H191 5RF 46 5RF H201 H15 H 0 0 N N N -37.532 7.028 16.467 3.326 -3.453 1.377 H201 5RF 47 5RF H211 H16 H 0 0 N N N -37.745 9.485 16.505 3.022 -1.750 3.128 H211 5RF 48 5RF H221 H17 H 0 0 N N N -37.991 10.743 14.401 1.046 -0.281 3.088 H221 5RF 49 5RF H26 H18 H 0 1 N N N -39.440 13.462 10.536 -3.195 0.146 -0.430 H26 5RF 50 5RF H271 H19 H 0 0 N N N -39.188 12.649 7.768 -4.409 2.648 0.459 H271 5RF 51 5RF H282 H20 H 0 0 N N N -40.932 11.094 8.532 -5.354 3.168 -1.773 H282 5RF 52 5RF H283 H21 H 0 0 N N N -41.892 12.477 9.160 -3.575 3.222 -1.804 H283 5RF 53 5RF H281 H22 H 0 0 N N N -41.600 12.314 7.395 -4.434 1.816 -2.477 H281 5RF 54 5RF H301 H23 H 0 0 N N N -42.241 14.211 7.670 -4.748 -0.598 -1.316 H301 5RF 55 5RF H311 H24 H 0 0 N N N -42.651 16.641 7.400 -6.711 -2.063 -1.067 H311 5RF 56 5RF H321 H25 H 0 0 N N N -40.870 18.255 7.909 -8.666 -1.294 0.218 H321 5RF 57 5RF H331 H26 H 0 0 N N N -38.674 17.445 8.699 -8.657 0.940 1.255 H331 5RF 58 5RF H341 H27 H 0 0 N N N -38.268 15.013 8.960 -6.690 2.401 1.013 H341 5RF 59 # 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 5RF C31 C30 DOUB Y N 1 5RF C31 C32 SING Y N 2 5RF C30 C29 SING Y N 3 5RF C32 C33 DOUB Y N 4 5RF C29 C27 SING N N 5 5RF C29 C34 DOUB Y N 6 5RF C28 C27 SING N N 7 5RF C33 C34 SING Y N 8 5RF C27 N25 SING N N 9 5RF O24 C23 DOUB N N 10 5RF N25 C23 SING N N 11 5RF C23 C14 SING N N 12 5RF BR1 C17 SING N N 13 5RF O11 C10 DOUB N N 14 5RF C14 C15 SING N N 15 5RF C14 N12 SING N N 16 5RF C15 C16 SING N N 17 5RF C10 N12 SING N N 18 5RF C10 C09 SING N N 19 5RF C07 C06 DOUB Y N 20 5RF C07 C08 SING Y N 21 5RF C06 C03 SING Y N 22 5RF C17 C16 DOUB Y N 23 5RF C17 C19 SING Y N 24 5RF C16 C22 SING Y N 25 5RF C09 C08 SING N N 26 5RF C08 C05 DOUB Y N 27 5RF C03 O02 SING N N 28 5RF C03 C04 DOUB Y N 29 5RF O02 C01 SING N N 30 5RF C19 C20 DOUB Y N 31 5RF C22 C21 DOUB Y N 32 5RF C05 C04 SING Y N 33 5RF C20 C21 SING Y N 34 5RF C14 H141 SING N N 35 5RF C01 H012 SING N N 36 5RF C01 H013 SING N N 37 5RF C01 H011 SING N N 38 5RF C04 H041 SING N N 39 5RF C05 H051 SING N N 40 5RF C06 H061 SING N N 41 5RF C07 H071 SING N N 42 5RF C09 H091 SING N N 43 5RF C09 H092 SING N N 44 5RF N12 H13 SING N N 45 5RF C15 H152 SING N N 46 5RF C15 H151 SING N N 47 5RF C19 H191 SING N N 48 5RF C20 H201 SING N N 49 5RF C21 H211 SING N N 50 5RF C22 H221 SING N N 51 5RF N25 H26 SING N N 52 5RF C27 H271 SING N N 53 5RF C28 H282 SING N N 54 5RF C28 H283 SING N N 55 5RF C28 H281 SING N N 56 5RF C30 H301 SING N N 57 5RF C31 H311 SING N N 58 5RF C32 H321 SING N N 59 5RF C33 H331 SING N N 60 5RF C34 H341 SING N N 61 # 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 5RF InChI InChI 1.03 "InChI=1S/C26H27BrN2O3/c1-18(20-8-4-3-5-9-20)28-26(31)24(17-21-10-6-7-11-23(21)27)29-25(30)16-19-12-14-22(32-2)15-13-19/h3-15,18,24H,16-17H2,1-2H3,(H,28,31)(H,29,30)/t18-,24-/m0/s1" 5RF InChIKey InChI 1.03 ZFUNKFOMZPXBEZ-UUOWRZLLSA-N 5RF SMILES_CANONICAL CACTVS 3.385 "COc1ccc(CC(=O)N[C@@H](Cc2ccccc2Br)C(=O)N[C@@H](C)c3ccccc3)cc1" 5RF SMILES CACTVS 3.385 "COc1ccc(CC(=O)N[CH](Cc2ccccc2Br)C(=O)N[CH](C)c3ccccc3)cc1" 5RF SMILES_CANONICAL "OpenEye OEToolkits" 2.0.4 "C[C@@H](c1ccccc1)NC(=O)[C@H](Cc2ccccc2Br)NC(=O)Cc3ccc(cc3)OC" 5RF SMILES "OpenEye OEToolkits" 2.0.4 "CC(c1ccccc1)NC(=O)C(Cc2ccccc2Br)NC(=O)Cc3ccc(cc3)OC" # 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 5RF "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.4 "(2~{S})-3-(2-bromophenyl)-2-[2-(4-methoxyphenyl)ethanoylamino]-~{N}-[(1~{S})-1-phenylethyl]propanamide" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 5RF "Create component" 2015-11-17 RCSB 5RF "Initial release" 2016-04-13 RCSB #