data_7EJ # _chem_comp.id 7EJ _chem_comp.name "1-(4-methoxybutyl)-N-(2-methylpropyl)-N-[(3S,5R)-5-(morpholine-4-carbonyl)piperidin-3-yl]-5-phenyl-1H-pyrrole-2-carboxamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C30 H44 N4 O4" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2016-10-14 _chem_comp.pdbx_modified_date 2017-10-13 _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 524.695 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 7EJ _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 5TMK _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 7EJ C4 C1 C 0 1 N N N 13.864 -44.799 -0.195 -2.339 -3.294 -0.486 C4 7EJ 1 7EJ C5 C2 C 0 1 N N N 12.581 -45.630 -0.163 -2.592 -1.919 0.137 C5 7EJ 2 7EJ C6 C3 C 0 1 N N N 11.639 -45.225 -1.304 -2.904 -0.908 -0.968 C6 7EJ 3 7EJ C8 C4 C 0 1 Y N N 9.416 -46.469 -1.154 -2.058 1.336 -0.165 C8 7EJ 4 7EJ C10 C5 C 0 1 Y N N 9.930 -48.306 -2.322 -3.984 2.228 0.539 C10 7EJ 5 7EJ C13 C6 C 0 1 Y N N 12.829 -49.168 -2.801 -5.661 -1.072 -0.133 C13 7EJ 6 7EJ C15 C7 C 0 1 Y N N 14.633 -48.579 -4.287 -8.050 -0.907 -0.117 C15 7EJ 7 7EJ C17 C8 C 0 1 Y N N 12.940 -46.948 -3.807 -6.731 1.084 0.063 C17 7EJ 8 7EJ C21 C9 C 0 1 N N N 7.776 -47.119 1.313 -0.289 3.522 -0.081 C21 7EJ 9 7EJ C22 C10 C 0 1 N N N 8.810 -47.566 2.371 -0.298 3.654 1.443 C22 7EJ 10 7EJ C24 C11 C 0 1 N N N 10.109 -46.762 2.472 1.126 3.491 1.977 C24 7EJ 11 7EJ C1 C12 C 0 1 N N N 14.749 -41.701 1.406 -1.263 -6.557 0.960 C1 7EJ 12 7EJ O2 O1 O 0 1 N N N 15.033 -43.028 0.973 -1.673 -5.560 0.022 O2 7EJ 13 7EJ C3 C13 C 0 1 N N N 13.908 -43.898 1.038 -1.908 -4.277 0.604 C3 7EJ 14 7EJ N7 N1 N 0 1 Y N N 10.731 -46.352 -1.588 -3.066 0.424 -0.380 N7 7EJ 15 7EJ C9 C14 C 0 1 Y N N 8.922 -47.666 -1.629 -2.616 2.461 0.410 C9 7EJ 16 7EJ C11 C15 C 0 1 Y N N 11.038 -47.497 -2.288 -4.242 0.967 0.047 C11 7EJ 17 7EJ C12 C16 C 0 1 Y N N 12.300 -47.873 -2.959 -5.568 0.315 -0.009 C12 7EJ 18 7EJ C14 C17 C 0 1 Y N N 13.997 -49.505 -3.464 -6.901 -1.674 -0.189 C14 7EJ 19 7EJ C16 C18 C 0 1 Y N N 14.113 -47.301 -4.458 -7.964 0.468 0.011 C16 7EJ 20 7EJ C18 C19 C 0 1 N N N 8.604 -45.494 -0.401 -0.640 1.144 -0.483 C18 7EJ 21 7EJ O19 O2 O 0 1 N N N 8.598 -44.366 -0.864 -0.226 0.038 -0.775 O19 7EJ 22 7EJ N20 N2 N 0 1 N N N 7.852 -45.757 0.713 0.205 2.194 -0.454 N20 7EJ 23 7EJ C23 C20 C 0 1 N N N 9.145 -49.042 2.155 -0.835 5.032 1.832 C23 7EJ 24 7EJ C25 C21 C 0 1 N N S 7.065 -44.615 1.261 1.618 2.007 -0.794 C25 7EJ 25 7EJ C27 C22 C 0 1 N N N 7.542 -44.140 2.652 1.741 1.618 -2.269 C27 7EJ 26 7EJ N28 N3 N 0 1 N N N 6.596 -43.209 3.299 3.155 1.410 -2.606 N28 7EJ 27 7EJ C29 C23 C 0 1 N N N 5.235 -43.754 3.430 3.732 0.312 -1.819 C29 7EJ 28 7EJ C30 C24 C 0 1 N N R 4.662 -43.939 2.017 3.668 0.661 -0.330 C30 7EJ 29 7EJ C32 C25 C 0 1 N N N 5.545 -44.920 1.209 2.209 0.892 0.073 C32 7EJ 30 7EJ C33 C26 C 0 1 N N N 3.225 -44.425 2.105 4.240 -0.475 0.478 C33 7EJ 31 7EJ O34 O3 O 0 1 N N N 3.031 -45.618 2.204 3.503 -1.312 0.953 O34 7EJ 32 7EJ N35 N4 N 0 1 N N N 2.140 -43.596 2.073 5.571 -0.560 0.672 N35 7EJ 33 7EJ C36 C27 C 0 1 N N N 2.237 -42.119 1.959 6.475 0.500 0.199 C36 7EJ 34 7EJ C37 C28 C 0 1 N N N 1.489 -41.530 3.169 7.606 -0.152 -0.606 C37 7EJ 35 7EJ O38 O4 O 0 1 N N N 0.154 -42.065 3.219 8.200 -1.191 0.175 O38 7EJ 36 7EJ C39 C29 C 0 1 N N N 0.041 -43.493 3.349 7.309 -2.260 0.502 C39 7EJ 37 7EJ C40 C30 C 0 1 N N N 0.767 -44.162 2.164 6.163 -1.713 1.368 C40 7EJ 38 7EJ H1 H1 H 0 1 N N N 14.737 -45.469 -0.193 -3.254 -3.653 -0.958 H1 7EJ 39 7EJ H2 H2 H 0 1 N N N 13.879 -44.180 -1.104 -1.552 -3.214 -1.236 H2 7EJ 40 7EJ H3 H3 H 0 1 N N N 12.072 -45.470 0.799 -3.437 -1.981 0.822 H3 7EJ 41 7EJ H4 H4 H 0 1 N N N 12.838 -46.694 -0.269 -1.704 -1.599 0.682 H4 7EJ 42 7EJ H5 H5 H 0 1 N N N 12.227 -44.987 -2.203 -2.084 -0.890 -1.686 H5 7EJ 43 7EJ H6 H6 H 0 1 N N N 11.053 -44.343 -1.005 -3.824 -1.196 -1.475 H6 7EJ 44 7EJ H7 H7 H 0 1 N N N 9.859 -49.270 -2.804 -4.711 2.913 0.951 H7 7EJ 45 7EJ H8 H8 H 0 1 N N N 12.330 -49.889 -2.171 -4.765 -1.673 -0.189 H8 7EJ 46 7EJ H9 H9 H 0 1 N N N 15.542 -48.857 -4.799 -9.019 -1.383 -0.162 H9 7EJ 47 7EJ H10 H10 H 0 1 N N N 12.518 -45.964 -3.950 -6.665 2.157 0.159 H10 7EJ 48 7EJ H11 H11 H 0 1 N N N 6.786 -47.201 1.785 -1.301 3.653 -0.463 H11 7EJ 49 7EJ H12 H12 H 0 1 N N N 7.846 -47.835 0.481 0.363 4.285 -0.508 H12 7EJ 50 7EJ H13 H13 H 0 1 N N N 8.313 -47.492 3.349 -0.937 2.881 1.871 H13 7EJ 51 7EJ H14 H14 H 0 1 N N N 10.745 -47.190 3.261 1.749 4.305 1.607 H14 7EJ 52 7EJ H15 H15 H 0 1 N N N 10.641 -46.802 1.510 1.110 3.513 3.067 H15 7EJ 53 7EJ H16 H16 H 0 1 N N N 9.874 -45.716 2.718 1.535 2.539 1.640 H16 7EJ 54 7EJ H17 H17 H 0 1 N N N 15.659 -41.087 1.329 -0.334 -6.246 1.439 H17 7EJ 55 7EJ H18 H18 H 0 1 N N N 13.961 -41.269 0.772 -2.037 -6.684 1.717 H18 7EJ 56 7EJ H19 H19 H 0 1 N N N 14.408 -41.722 2.452 -1.104 -7.502 0.440 H19 7EJ 57 7EJ H20 H20 H 0 1 N N N 12.987 -43.298 1.082 -0.993 -3.918 1.075 H20 7EJ 58 7EJ H21 H21 H 0 1 N N N 13.983 -44.522 1.941 -2.696 -4.357 1.353 H21 7EJ 59 7EJ H22 H22 H 0 1 N N N 7.919 -48.039 -1.484 -2.089 3.357 0.702 H22 7EJ 60 7EJ H23 H23 H 0 1 N N N 14.417 -50.492 -3.342 -6.976 -2.747 -0.290 H23 7EJ 61 7EJ H24 H24 H 0 1 N N N 14.618 -46.588 -5.093 -8.865 1.062 0.067 H24 7EJ 62 7EJ H25 H25 H 0 1 N N N 9.881 -49.365 2.906 -1.879 5.114 1.531 H25 7EJ 63 7EJ H26 H26 H 0 1 N N N 8.230 -49.644 2.256 -0.757 5.161 2.912 H26 7EJ 64 7EJ H27 H27 H 0 1 N N N 9.565 -49.179 1.148 -0.251 5.804 1.332 H27 7EJ 65 7EJ H28 H28 H 0 1 N N N 7.226 -43.767 0.579 2.161 2.934 -0.615 H28 7EJ 66 7EJ H29 H29 H 0 1 N N N 7.666 -45.020 3.300 1.185 0.698 -2.450 H29 7EJ 67 7EJ H30 H30 H 0 1 N N N 8.510 -43.631 2.536 1.334 2.417 -2.890 H30 7EJ 68 7EJ H31 H31 H 0 1 N N N 6.940 -42.992 4.213 3.271 1.246 -3.594 H31 7EJ 69 7EJ H33 H33 H 0 1 N N N 4.606 -43.055 4.000 3.167 -0.602 -2.002 H33 7EJ 70 7EJ H34 H34 H 0 1 N N N 5.269 -44.723 3.949 4.771 0.162 -2.113 H34 7EJ 71 7EJ H35 H35 H 0 1 N N N 4.673 -42.964 1.507 4.245 1.567 -0.144 H35 7EJ 72 7EJ H36 H36 H 0 1 N N N 5.224 -44.884 0.158 2.163 1.183 1.122 H36 7EJ 73 7EJ H37 H37 H 0 1 N N N 5.385 -45.933 1.607 1.641 -0.026 -0.076 H37 7EJ 74 7EJ H38 H38 H 0 1 N N N 3.291 -41.806 1.977 5.926 1.195 -0.437 H38 7EJ 75 7EJ H39 H39 H 0 1 N N N 1.769 -41.780 1.023 6.893 1.035 1.052 H39 7EJ 76 7EJ H40 H40 H 0 1 N N N 2.024 -41.793 4.093 7.202 -0.573 -1.526 H40 7EJ 77 7EJ H41 H41 H 0 1 N N N 1.441 -40.435 3.072 8.359 0.598 -0.848 H41 7EJ 78 7EJ H42 H42 H 0 1 N N N -1.020 -43.781 3.342 6.904 -2.689 -0.414 H42 7EJ 79 7EJ H43 H43 H 0 1 N N N 0.502 -43.815 4.294 7.849 -3.028 1.056 H43 7EJ 80 7EJ H44 H44 H 0 1 N N N 0.220 -43.960 1.231 6.549 -1.398 2.338 H44 7EJ 81 7EJ H45 H45 H 0 1 N N N 0.823 -45.248 2.328 5.406 -2.485 1.508 H45 7EJ 82 # 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 7EJ C16 C15 DOUB Y N 1 7EJ C16 C17 SING Y N 2 7EJ C15 C14 SING Y N 3 7EJ C17 C12 DOUB Y N 4 7EJ C14 C13 DOUB Y N 5 7EJ C12 C13 SING Y N 6 7EJ C12 C11 SING N N 7 7EJ C10 C11 DOUB Y N 8 7EJ C10 C9 SING Y N 9 7EJ C11 N7 SING Y N 10 7EJ C9 C8 DOUB Y N 11 7EJ N7 C6 SING N N 12 7EJ N7 C8 SING Y N 13 7EJ C6 C5 SING N N 14 7EJ C8 C18 SING N N 15 7EJ O19 C18 DOUB N N 16 7EJ C18 N20 SING N N 17 7EJ C4 C5 SING N N 18 7EJ C4 C3 SING N N 19 7EJ N20 C25 SING N N 20 7EJ N20 C21 SING N N 21 7EJ O2 C3 SING N N 22 7EJ O2 C1 SING N N 23 7EJ C32 C25 SING N N 24 7EJ C32 C30 SING N N 25 7EJ C25 C27 SING N N 26 7EJ C21 C22 SING N N 27 7EJ C36 N35 SING N N 28 7EJ C36 C37 SING N N 29 7EJ C30 C33 SING N N 30 7EJ C30 C29 SING N N 31 7EJ N35 C33 SING N N 32 7EJ N35 C40 SING N N 33 7EJ C33 O34 DOUB N N 34 7EJ C23 C22 SING N N 35 7EJ C40 C39 SING N N 36 7EJ C22 C24 SING N N 37 7EJ C27 N28 SING N N 38 7EJ C37 O38 SING N N 39 7EJ O38 C39 SING N N 40 7EJ N28 C29 SING N N 41 7EJ C4 H1 SING N N 42 7EJ C4 H2 SING N N 43 7EJ C5 H3 SING N N 44 7EJ C5 H4 SING N N 45 7EJ C6 H5 SING N N 46 7EJ C6 H6 SING N N 47 7EJ C10 H7 SING N N 48 7EJ C13 H8 SING N N 49 7EJ C15 H9 SING N N 50 7EJ C17 H10 SING N N 51 7EJ C21 H11 SING N N 52 7EJ C21 H12 SING N N 53 7EJ C22 H13 SING N N 54 7EJ C24 H14 SING N N 55 7EJ C24 H15 SING N N 56 7EJ C24 H16 SING N N 57 7EJ C1 H17 SING N N 58 7EJ C1 H18 SING N N 59 7EJ C1 H19 SING N N 60 7EJ C3 H20 SING N N 61 7EJ C3 H21 SING N N 62 7EJ C9 H22 SING N N 63 7EJ C14 H23 SING N N 64 7EJ C16 H24 SING N N 65 7EJ C23 H25 SING N N 66 7EJ C23 H26 SING N N 67 7EJ C23 H27 SING N N 68 7EJ C25 H28 SING N N 69 7EJ C27 H29 SING N N 70 7EJ C27 H30 SING N N 71 7EJ N28 H31 SING N N 72 7EJ C29 H33 SING N N 73 7EJ C29 H34 SING N N 74 7EJ C30 H35 SING N N 75 7EJ C32 H36 SING N N 76 7EJ C32 H37 SING N N 77 7EJ C36 H38 SING N N 78 7EJ C36 H39 SING N N 79 7EJ C37 H40 SING N N 80 7EJ C37 H41 SING N N 81 7EJ C39 H42 SING N N 82 7EJ C39 H43 SING N N 83 7EJ C40 H44 SING N N 84 7EJ C40 H45 SING N N 85 # 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 7EJ SMILES ACDLabs 12.01 "C(CCn3c(C(N(CC(C)C)C2CNCC(C(=O)N1CCOCC1)C2)=O)ccc3c4ccccc4)COC" 7EJ InChI InChI 1.03 "InChI=1S/C30H44N4O4/c1-23(2)22-34(26-19-25(20-31-21-26)29(35)32-14-17-38-18-15-32)30(36)28-12-11-27(24-9-5-4-6-10-24)33(28)13-7-8-16-37-3/h4-6,9-12,23,25-26,31H,7-8,13-22H2,1-3H3/t25-,26+/m1/s1" 7EJ InChIKey InChI 1.03 URICGOHQZDVMJG-FTJBHMTQSA-N 7EJ SMILES_CANONICAL CACTVS 3.385 "COCCCCn1c(ccc1c2ccccc2)C(=O)N(CC(C)C)[C@@H]3CNC[C@@H](C3)C(=O)N4CCOCC4" 7EJ SMILES CACTVS 3.385 "COCCCCn1c(ccc1c2ccccc2)C(=O)N(CC(C)C)[CH]3CNC[CH](C3)C(=O)N4CCOCC4" 7EJ SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "CC(C)CN([C@H]1C[C@H](CNC1)C(=O)N2CCOCC2)C(=O)c3ccc(n3CCCCOC)c4ccccc4" 7EJ SMILES "OpenEye OEToolkits" 2.0.6 "CC(C)CN(C1CC(CNC1)C(=O)N2CCOCC2)C(=O)c3ccc(n3CCCCOC)c4ccccc4" # 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 7EJ "SYSTEMATIC NAME" ACDLabs 12.01 "1-(4-methoxybutyl)-N-(2-methylpropyl)-N-[(3S,5R)-5-(morpholine-4-carbonyl)piperidin-3-yl]-5-phenyl-1H-pyrrole-2-carboxamide" 7EJ "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "1-(4-methoxybutyl)-~{N}-(2-methylpropyl)-~{N}-[(3~{S},5~{R})-5-morpholin-4-ylcarbonylpiperidin-3-yl]-5-phenyl-pyrrole-2-carboxamide" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 7EJ "Create component" 2016-10-14 RCSB 7EJ "Initial release" 2017-10-18 RCSB #