data_MRJ # _chem_comp.id MRJ _chem_comp.name "N-[2-(dodecanoylamino)ethyl]-N~3~-[(2R)-2-hydroxy-3,3-dimethyl-4-(phosphonooxy)butanoyl]-beta-alaninamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C23 H46 N3 O8 P" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2019-04-15 _chem_comp.pdbx_modified_date 2020-04-10 _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 523.600 _chem_comp.one_letter_code ? _chem_comp.three_letter_code MRJ _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 6OKC _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 MRJ O23 O1 O 0 1 N N N -9.018 4.024 62.021 -9.964 -2.840 1.205 O23 MRJ 1 MRJ P24 P1 P 0 1 N N N -8.923 5.444 62.536 -8.695 -2.923 0.218 P24 MRJ 2 MRJ O25 O2 O 0 1 N N N -8.531 5.512 63.994 -8.885 -4.157 -0.798 O25 MRJ 3 MRJ O27 O3 O 0 1 N N N -7.893 6.310 61.665 -8.575 -1.552 -0.618 O27 MRJ 4 MRJ C28 C1 C 0 1 N N N -7.818 6.129 60.255 -8.296 -0.290 -0.008 C28 MRJ 5 MRJ C29 C2 C 0 1 N N N -6.429 5.620 59.895 -8.252 0.797 -1.084 C29 MRJ 6 MRJ C30 C3 C 0 1 N N N -6.396 5.305 58.409 -7.155 0.467 -2.098 C30 MRJ 7 MRJ C31 C4 C 0 1 N N N -5.432 6.721 60.248 -9.604 0.864 -1.797 C31 MRJ 8 MRJ C32 C5 C 0 1 N N R -6.114 4.343 60.682 -7.953 2.148 -0.431 C32 MRJ 9 MRJ O33 O4 O 0 1 N N N -7.109 3.337 60.404 -9.041 2.519 0.418 O33 MRJ 10 MRJ C34 C6 C 0 1 N N N -4.789 3.731 60.336 -6.691 2.043 0.387 C34 MRJ 11 MRJ O35 O5 O 0 1 N N N -3.733 4.235 60.702 -6.750 2.068 1.598 O35 MRJ 12 MRJ N36 N1 N 0 1 N N N -4.868 2.555 59.714 -5.498 1.919 -0.228 N36 MRJ 13 MRJ C37 C7 C 0 1 N N N -3.721 1.725 59.400 -4.284 1.712 0.565 C37 MRJ 14 MRJ C38 C8 C 0 1 N N N -2.795 2.304 58.347 -3.077 1.605 -0.369 C38 MRJ 15 MRJ C39 C9 C 0 1 N N N -2.004 1.130 57.832 -1.828 1.391 0.447 C39 MRJ 16 MRJ O40 O6 O 0 1 N N N -1.043 0.698 58.451 -1.896 1.330 1.656 O40 MRJ 17 MRJ N41 N2 N 0 1 N N N -2.550 0.514 56.794 -0.635 1.268 -0.168 N41 MRJ 18 MRJ C42 C10 C 0 1 N N N -1.981 -0.663 56.175 0.580 1.060 0.625 C42 MRJ 19 MRJ C43 C11 C 0 1 N N N -2.640 -0.867 54.820 1.787 0.953 -0.309 C43 MRJ 20 MRJ C10 C12 C 0 1 N N N -5.343 4.432 44.826 14.076 -0.669 -0.568 C10 MRJ 21 MRJ C11 C13 C 0 1 N N N -5.313 5.887 44.378 15.344 -0.886 0.260 C11 MRJ 22 MRJ C12 C14 C 0 1 N N N -5.655 6.843 45.513 16.551 -0.992 -0.674 C12 MRJ 23 MRJ C13 C15 C 0 1 N N N -7.116 7.274 45.453 17.819 -1.209 0.154 C13 MRJ 24 MRJ C2 C16 C 0 1 N N N -2.538 -0.129 52.549 4.194 0.622 -0.131 C2 MRJ 25 MRJ C3 C17 C 0 1 N N N -1.847 0.648 51.446 5.443 0.409 0.685 C3 MRJ 26 MRJ C4 C18 C 0 1 N N N -2.817 0.670 50.251 6.650 0.302 -0.249 C4 MRJ 27 MRJ C5 C19 C 0 1 N N N -2.238 1.269 48.975 7.918 0.085 0.579 C5 MRJ 28 MRJ C6 C20 C 0 1 N N N -3.238 1.192 47.820 9.125 -0.022 -0.356 C6 MRJ 29 MRJ C7 C21 C 0 1 N N N -2.835 2.121 46.678 10.394 -0.238 0.472 C7 MRJ 30 MRJ C8 C22 C 0 1 N N N -4.088 2.568 45.929 11.601 -0.345 -0.462 C8 MRJ 31 MRJ C9 C23 C 0 1 N N N -4.031 4.019 45.481 12.869 -0.562 0.366 C9 MRJ 32 MRJ N1 N3 N 0 1 N N N -2.120 0.031 53.800 3.001 0.746 0.484 N1 MRJ 33 MRJ O14 O7 O 0 1 N N N -3.270 -1.064 52.259 4.263 0.683 -1.340 O14 MRJ 34 MRJ H1 H1 H 0 1 N N N -9.886 3.873 61.666 -10.808 -2.709 0.751 H1 MRJ 35 MRJ H2 H2 H 0 1 N N N -9.193 5.992 64.478 -8.964 -5.016 -0.363 H2 MRJ 36 MRJ H3 H3 H 0 1 N N N -8.002 7.089 59.749 -9.077 -0.055 0.715 H3 MRJ 37 MRJ H4 H4 H 0 1 N N N -8.574 5.396 59.936 -7.333 -0.338 0.500 H4 MRJ 38 MRJ H5 H5 H 0 1 N N N -7.123 4.510 58.186 -7.060 1.287 -2.810 H5 MRJ 39 MRJ H6 H6 H 0 1 N N N -6.654 6.209 57.837 -6.208 0.326 -1.577 H6 MRJ 40 MRJ H7 H7 H 0 1 N N N -5.387 4.968 58.128 -7.416 -0.448 -2.631 H7 MRJ 41 MRJ H8 H8 H 0 1 N N N -5.479 6.926 61.328 -10.398 0.979 -1.060 H8 MRJ 42 MRJ H9 H9 H 0 1 N N N -4.416 6.395 59.981 -9.613 1.715 -2.478 H9 MRJ 43 MRJ H10 H10 H 0 1 N N N -5.682 7.635 59.690 -9.762 -0.055 -2.362 H10 MRJ 44 MRJ H11 H11 H 0 1 N N N -6.124 4.585 61.755 -7.822 2.905 -1.205 H11 MRJ 45 MRJ H12 H12 H 0 1 N N N -6.908 2.548 60.894 -9.215 1.889 1.131 H12 MRJ 46 MRJ H13 H13 H 0 1 N N N -5.773 2.225 59.448 -5.443 1.968 -1.195 H13 MRJ 47 MRJ H14 H14 H 0 1 N N N -4.089 0.754 59.038 -4.145 2.553 1.244 H14 MRJ 48 MRJ H15 H15 H 0 1 N N N -3.141 1.576 60.323 -4.379 0.791 1.142 H15 MRJ 49 MRJ H16 H16 H 0 1 N N N -2.126 3.055 58.792 -3.216 0.763 -1.048 H16 MRJ 50 MRJ H17 H17 H 0 1 N N N -3.375 2.765 57.534 -2.981 2.525 -0.946 H17 MRJ 51 MRJ H18 H18 H 0 1 N N N -3.401 0.882 56.419 -0.580 1.317 -1.135 H18 MRJ 52 MRJ H19 H19 H 0 1 N N N -2.164 -1.541 56.812 0.719 1.901 1.304 H19 MRJ 53 MRJ H20 H20 H 0 1 N N N -0.898 -0.525 56.043 0.484 0.140 1.202 H20 MRJ 54 MRJ H21 H21 H 0 1 N N N -3.721 -0.692 54.925 1.648 0.112 -0.988 H21 MRJ 55 MRJ H22 H22 H 0 1 N N N -2.466 -1.904 54.497 1.882 1.874 -0.886 H22 MRJ 56 MRJ H23 H23 H 0 1 N N N -6.161 4.298 45.550 14.171 0.252 -1.144 H23 MRJ 57 MRJ H24 H24 H 0 1 N N N -5.521 3.792 43.949 13.937 -1.510 -1.247 H24 MRJ 58 MRJ H25 H25 H 0 1 N N N -4.305 6.123 44.007 15.483 -0.044 0.939 H25 MRJ 59 MRJ H26 H26 H 0 1 N N N -6.043 6.024 43.567 15.248 -1.806 0.837 H26 MRJ 60 MRJ H27 H27 H 0 1 N N N -5.469 6.340 46.473 16.412 -1.834 -1.353 H27 MRJ 61 MRJ H28 H28 H 0 1 N N N -5.015 7.734 45.436 16.646 -0.072 -1.250 H28 MRJ 62 MRJ H29 H29 H 0 1 N N N -7.330 7.962 46.284 17.723 -2.129 0.731 H29 MRJ 63 MRJ H30 H30 H 0 1 N N N -7.309 7.782 44.497 18.679 -1.285 -0.511 H30 MRJ 64 MRJ H31 H31 H 0 1 N N N -7.763 6.388 45.535 17.958 -0.368 0.833 H31 MRJ 65 MRJ H32 H32 H 0 1 N N N -0.907 0.151 51.163 5.582 1.250 1.364 H32 MRJ 66 MRJ H33 H33 H 0 1 N N N -1.633 1.674 51.781 5.348 -0.511 1.261 H33 MRJ 67 MRJ H34 H34 H 0 1 N N N -3.700 1.260 50.537 6.511 -0.539 -0.928 H34 MRJ 68 MRJ H35 H35 H 0 1 N N N -3.121 -0.365 50.037 6.746 1.222 -0.826 H35 MRJ 69 MRJ H36 H36 H 0 1 N N N -1.329 0.714 48.699 8.057 0.927 1.258 H36 MRJ 70 MRJ H37 H37 H 0 1 N N N -1.983 2.323 49.158 7.823 -0.835 1.155 H37 MRJ 71 MRJ H38 H38 H 0 1 N N N -4.233 1.485 48.187 8.986 -0.863 -1.034 H38 MRJ 72 MRJ H39 H39 H 0 1 N N N -3.275 0.158 47.446 9.221 0.899 -0.932 H39 MRJ 73 MRJ H40 H40 H 0 1 N N N -2.165 1.587 45.988 10.533 0.603 1.151 H40 MRJ 74 MRJ H41 H41 H 0 1 N N N -2.316 3.001 47.085 10.298 -1.159 1.049 H41 MRJ 75 MRJ H42 H42 H 0 1 N N N -4.956 2.441 46.592 11.462 -1.186 -1.140 H42 MRJ 76 MRJ H43 H43 H 0 1 N N N -4.210 1.932 45.040 11.696 0.575 -1.038 H43 MRJ 77 MRJ H44 H44 H 0 1 N N N -3.212 4.142 44.757 12.773 -1.482 0.943 H44 MRJ 78 MRJ H45 H45 H 0 1 N N N -3.847 4.660 46.356 13.008 0.279 1.045 H45 MRJ 79 MRJ H46 H46 H 0 1 N N N -1.465 0.750 54.034 2.946 0.697 1.451 H46 MRJ 80 MRJ O1 O8 O 0 1 N N N -10.329 6.209 62.303 -7.463 -3.124 1.014 O1 MRJ 81 # # 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 MRJ C11 C10 SING N N 1 MRJ C11 C12 SING N N 2 MRJ C10 C9 SING N N 3 MRJ C13 C12 SING N N 4 MRJ C9 C8 SING N N 5 MRJ C8 C7 SING N N 6 MRJ C7 C6 SING N N 7 MRJ C6 C5 SING N N 8 MRJ C5 C4 SING N N 9 MRJ C4 C3 SING N N 10 MRJ C3 C2 SING N N 11 MRJ O14 C2 DOUB N N 12 MRJ C2 N1 SING N N 13 MRJ N1 C43 SING N N 14 MRJ C43 C42 SING N N 15 MRJ C42 N41 SING N N 16 MRJ N41 C39 SING N N 17 MRJ C39 C38 SING N N 18 MRJ C39 O40 DOUB N N 19 MRJ C38 C37 SING N N 20 MRJ C30 C29 SING N N 21 MRJ C37 N36 SING N N 22 MRJ N36 C34 SING N N 23 MRJ C29 C31 SING N N 24 MRJ C29 C28 SING N N 25 MRJ C29 C32 SING N N 26 MRJ C28 O27 SING N N 27 MRJ C34 C32 SING N N 28 MRJ C34 O35 DOUB N N 29 MRJ O33 C32 SING N N 30 MRJ O27 P24 SING N N 31 MRJ O23 P24 SING N N 32 MRJ P24 O25 SING N N 33 MRJ O23 H1 SING N N 34 MRJ O25 H2 SING N N 35 MRJ C28 H3 SING N N 36 MRJ C28 H4 SING N N 37 MRJ C30 H5 SING N N 38 MRJ C30 H6 SING N N 39 MRJ C30 H7 SING N N 40 MRJ C31 H8 SING N N 41 MRJ C31 H9 SING N N 42 MRJ C31 H10 SING N N 43 MRJ C32 H11 SING N N 44 MRJ O33 H12 SING N N 45 MRJ N36 H13 SING N N 46 MRJ C37 H14 SING N N 47 MRJ C37 H15 SING N N 48 MRJ C38 H16 SING N N 49 MRJ C38 H17 SING N N 50 MRJ N41 H18 SING N N 51 MRJ C42 H19 SING N N 52 MRJ C42 H20 SING N N 53 MRJ C43 H21 SING N N 54 MRJ C43 H22 SING N N 55 MRJ C10 H23 SING N N 56 MRJ C10 H24 SING N N 57 MRJ C11 H25 SING N N 58 MRJ C11 H26 SING N N 59 MRJ C12 H27 SING N N 60 MRJ C12 H28 SING N N 61 MRJ C13 H29 SING N N 62 MRJ C13 H30 SING N N 63 MRJ C13 H31 SING N N 64 MRJ C3 H32 SING N N 65 MRJ C3 H33 SING N N 66 MRJ C4 H34 SING N N 67 MRJ C4 H35 SING N N 68 MRJ C5 H36 SING N N 69 MRJ C5 H37 SING N N 70 MRJ C6 H38 SING N N 71 MRJ C6 H39 SING N N 72 MRJ C7 H40 SING N N 73 MRJ C7 H41 SING N N 74 MRJ C8 H42 SING N N 75 MRJ C8 H43 SING N N 76 MRJ C9 H44 SING N N 77 MRJ C9 H45 SING N N 78 MRJ N1 H46 SING N N 79 MRJ P24 O1 DOUB 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 MRJ SMILES ACDLabs 12.01 "OP(O)(=O)OCC(C)(C(O)C(=O)NCCC(=O)NCCNC(CCCCCCCCCCC)=O)C" MRJ InChI InChI 1.03 "InChI=1S/C23H46N3O8P/c1-4-5-6-7-8-9-10-11-12-13-19(27)24-16-17-25-20(28)14-15-26-22(30)21(29)23(2,3)18-34-35(31,32)33/h21,29H,4-18H2,1-3H3,(H,24,27)(H,25,28)(H,26,30)(H2,31,32,33)/t21-/m0/s1" MRJ InChIKey InChI 1.03 HNUNEXIROQFTBE-NRFANRHFSA-N MRJ SMILES_CANONICAL CACTVS 3.385 "CCCCCCCCCCCC(=O)NCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)CO[P](O)(O)=O" MRJ SMILES CACTVS 3.385 "CCCCCCCCCCCC(=O)NCCNC(=O)CCNC(=O)[CH](O)C(C)(C)CO[P](O)(O)=O" MRJ SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CCCCCCCCCCCC(=O)NCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)(O)O)O" MRJ SMILES "OpenEye OEToolkits" 2.0.7 "CCCCCCCCCCCC(=O)NCCNC(=O)CCNC(=O)C(C(C)(C)COP(=O)(O)O)O" # # 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 MRJ "SYSTEMATIC NAME" ACDLabs 12.01 "N-[2-(dodecanoylamino)ethyl]-N~3~-[(2R)-2-hydroxy-3,3-dimethyl-4-(phosphonooxy)butanoyl]-beta-alaninamide" MRJ "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "[(3~{R})-4-[[3-[2-(dodecanoylamino)ethylamino]-3-oxidanylidene-propyl]amino]-2,2-dimethyl-3-oxidanyl-4-oxidanylidene-butyl] dihydrogen phosphate" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site MRJ "Create component" 2019-04-15 RCSB MRJ "Initial release" 2020-04-15 RCSB ##