data_82O # _chem_comp.id 82O _chem_comp.name "(3R,4R)-4-[4-cyclopropyl-5-[3-(2-methylpropyl)cyclobutyl]-1,2,4-triazol-3-yl]-N-(2,4-dimethylphenyl)-1-ethanoyl-pyrrolidine-3-carboxamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C28 H39 N5 O2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2017-03-27 _chem_comp.pdbx_modified_date 2017-06-02 _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 477.642 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 82O _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 5X8X _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 82O C3 C1 C 0 1 Y N N 20.065 -1.676 44.441 0.516 1.363 -0.060 C3 82O 1 82O C5 C2 C 0 1 Y N N 21.335 -2.713 45.958 2.486 0.490 0.149 C5 82O 2 82O C6 C3 C 0 1 N N N 19.035 -2.022 46.739 1.085 0.514 2.248 C6 82O 3 82O N1 N1 N 0 1 Y N N 20.098 -2.124 45.786 1.352 0.779 0.832 N1 82O 4 82O N2 N2 N 0 1 Y N N 21.216 -1.958 43.900 1.141 1.408 -1.205 N2 82O 5 82O C7 C4 C 0 1 N N N 18.453 -0.653 46.980 0.788 1.716 3.147 C7 82O 6 82O C8 C5 C 0 1 N N N 19.243 -1.361 48.061 2.127 0.985 3.264 C8 82O 7 82O C9 C6 C 0 1 N N N 17.662 -3.183 43.397 -2.418 -0.083 -0.212 C9 82O 8 82O C12 C7 C 0 1 N N N 21.946 -3.362 47.211 3.721 -0.171 0.706 C12 82O 9 82O C13 C8 C 0 1 Y N N 17.879 -5.592 43.796 -3.709 -2.065 -0.466 C13 82O 10 82O C14 C9 C 0 1 Y N N 16.552 -5.918 44.017 -2.863 -2.805 0.350 C14 82O 11 82O C15 C10 C 0 1 Y N N 16.208 -7.166 44.627 -3.249 -4.057 0.786 C15 82O 12 82O O27 O1 O 0 1 N N N 18.121 2.422 41.612 -2.523 5.736 0.027 O27 82O 13 82O C26 C11 C 0 1 N N N 17.573 1.331 41.460 -3.110 4.731 -0.312 C26 82O 14 82O C28 C12 C 0 1 N N N 16.291 1.160 40.690 -4.583 4.787 -0.623 C28 82O 15 82O N24 N3 N 0 1 N N N 18.111 0.215 42.010 -2.445 3.563 -0.412 N24 82O 16 82O C25 C13 C 0 1 N N N 17.399 -1.064 41.945 -3.029 2.276 -0.816 C25 82O 17 82O C21 C14 C 0 1 N N R 18.323 -2.000 42.704 -1.901 1.223 -0.760 C21 82O 18 82O O11 O2 O 0 1 N N N 16.702 -3.016 44.141 -2.023 -0.489 0.860 O11 82O 19 82O N10 N4 N 0 1 N N N 18.222 -4.409 43.165 -3.319 -0.798 -0.914 N10 82O 20 82O C18 C15 C 0 1 Y N N 18.917 -6.463 44.215 -4.941 -2.587 -0.839 C18 82O 21 82O C19 C16 C 0 1 N N N 20.408 -6.194 44.019 -5.861 -1.787 -1.724 C19 82O 22 82O C17 C17 C 0 1 Y N N 18.564 -7.681 44.857 -5.320 -3.839 -0.399 C17 82O 23 82O C16 C18 C 0 1 Y N N 17.223 -8.036 45.053 -4.476 -4.574 0.413 C16 82O 24 82O C20 C19 C 0 1 N N N 16.929 -9.309 45.746 -4.893 -5.941 0.891 C20 82O 25 82O C23 C20 C 0 1 N N N 19.366 0.160 42.730 -1.009 3.366 -0.139 C23 82O 26 82O C22 C21 C 0 1 N N R 19.008 -1.012 43.629 -0.879 1.862 0.217 C22 82O 27 82O N4 N5 N 0 1 Y N N 21.975 -2.616 44.788 2.311 0.890 -1.081 N4 82O 28 82O C31 C22 C 0 1 N N N 21.106 -4.565 47.718 4.078 -1.495 0.010 C31 82O 29 82O C30 C23 C 0 1 N N N 22.395 -5.392 47.910 5.549 -1.055 0.103 C30 82O 30 82O C29 C24 C 0 1 N N N 23.073 -4.393 46.962 5.032 0.393 0.135 C29 82O 31 82O C32 C25 C 0 1 N N N 22.259 -6.803 47.356 6.368 -1.388 -1.146 C32 82O 32 82O C33 C26 C 0 1 N N N 21.923 -7.867 48.377 7.835 -1.025 -0.905 C33 82O 33 82O C35 C27 C 0 1 N N N 22.984 -7.784 49.491 8.405 -1.914 0.202 C35 82O 34 82O C34 C28 C 0 1 N N N 22.007 -9.269 47.777 8.632 -1.241 -2.193 C34 82O 35 82O H1 H1 H 0 1 N N N 18.301 -2.842 46.738 0.558 -0.416 2.461 H1 82O 36 82O H2 H2 H 0 1 N N N 18.878 0.225 46.471 0.792 2.703 2.686 H2 82O 37 82O H3 H3 H 0 1 N N N 17.365 -0.526 47.084 0.066 1.576 3.952 H3 82O 38 82O H4 H4 H 0 1 N N N 18.729 -1.745 48.955 2.287 0.364 4.146 H4 82O 39 82O H5 H5 H 0 1 N N N 20.242 -0.995 48.341 3.012 1.492 2.879 H5 82O 40 82O H6 H6 H 0 1 N N N 22.187 -2.639 48.004 3.710 -0.239 1.794 H6 82O 41 82O H7 H7 H 0 1 N N N 15.773 -5.228 43.728 -1.905 -2.402 0.642 H7 82O 42 82O H8 H8 H 0 1 N N N 15.171 -7.437 44.759 -2.591 -4.634 1.420 H8 82O 43 82O H9 H9 H 0 1 N N N 15.957 2.137 40.311 -4.944 5.807 -0.488 H9 82O 44 82O H10 H10 H 0 1 N N N 16.460 0.477 39.844 -4.749 4.477 -1.655 H10 82O 45 82O H11 H11 H 0 1 N N N 15.519 0.740 41.352 -5.122 4.119 0.049 H11 82O 46 82O H12 H12 H 0 1 N N N 16.416 -0.996 42.433 -3.829 1.999 -0.129 H12 82O 47 82O H13 H13 H 0 1 N N N 17.269 -1.393 40.903 -3.418 2.348 -1.832 H13 82O 48 82O H14 H14 H 0 1 N N N 19.073 -2.390 42.000 -1.459 1.079 -1.745 H14 82O 49 82O H15 H15 H 0 1 N N N 18.946 -4.455 42.476 -3.697 -0.435 -1.731 H15 82O 50 82O H16 H16 H 0 1 N N N 20.801 -5.651 44.891 -5.652 -2.017 -2.769 H16 82O 51 82O H17 H17 H 0 1 N N N 20.942 -7.150 43.911 -6.897 -2.042 -1.497 H17 82O 52 82O H18 H18 H 0 1 N N N 20.555 -5.587 43.113 -5.702 -0.723 -1.548 H18 82O 53 82O H19 H19 H 0 1 N N N 19.344 -8.345 45.200 -6.278 -4.246 -0.689 H19 82O 54 82O H20 H20 H 0 1 N N N 16.838 -10.118 45.006 -5.425 -5.847 1.838 H20 82O 55 82O H21 H21 H 0 1 N N N 17.745 -9.542 46.446 -5.547 -6.401 0.150 H21 82O 56 82O H22 H22 H 0 1 N N N 15.985 -9.214 46.302 -4.009 -6.563 1.031 H22 82O 57 82O H23 H23 H 0 1 N N N 20.220 -0.059 42.072 -0.419 3.601 -1.024 H23 82O 58 82O H24 H24 H 0 1 N N N 19.567 1.081 43.298 -0.695 3.983 0.703 H24 82O 59 82O H25 H25 H 0 1 N N N 18.242 -0.650 44.330 -1.160 1.676 1.253 H25 82O 60 82O H26 H26 H 0 1 N N N 20.557 -4.367 48.651 3.848 -2.378 0.606 H26 82O 61 82O H27 H27 H 0 1 N N N 20.416 -4.978 46.967 3.707 -1.564 -1.013 H27 82O 62 82O H28 H28 H 0 1 N N N 22.787 -5.356 48.937 6.040 -1.364 1.026 H28 82O 63 82O H29 H29 H 0 1 N N N 23.138 -4.740 45.920 4.922 0.840 -0.853 H29 82O 64 82O H30 H30 H 0 1 N N N 24.065 -4.060 47.300 5.572 1.034 0.832 H30 82O 65 82O H31 H31 H 0 1 N N N 21.462 -6.795 46.598 6.288 -2.453 -1.360 H31 82O 66 82O H32 H32 H 0 1 N N N 23.213 -7.076 46.882 5.987 -0.817 -1.993 H32 82O 67 82O H33 H33 H 0 1 N N N 20.921 -7.693 48.797 7.906 0.020 -0.604 H33 82O 68 82O H34 H34 H 0 1 N N N 22.773 -8.546 50.256 7.838 -1.761 1.120 H34 82O 69 82O H35 H35 H 0 1 N N N 23.981 -7.962 49.062 8.334 -2.960 -0.099 H35 82O 70 82O H36 H36 H 0 1 N N N 22.956 -6.785 49.951 9.450 -1.656 0.374 H36 82O 71 82O H37 H37 H 0 1 N N N 21.757 -10.014 48.547 8.226 -0.607 -2.982 H37 82O 72 82O H38 H38 H 0 1 N N N 21.297 -9.353 46.941 9.677 -0.982 -2.022 H38 82O 73 82O H39 H39 H 0 1 N N N 23.028 -9.450 47.410 8.561 -2.286 -2.494 H39 82O 74 # 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 82O C28 C26 SING N N 1 82O C26 O27 DOUB N N 2 82O C26 N24 SING N N 3 82O C25 N24 SING N N 4 82O C25 C21 SING N N 5 82O N24 C23 SING N N 6 82O C21 C9 SING N N 7 82O C21 C22 SING N N 8 82O C23 C22 SING N N 9 82O N10 C9 SING N N 10 82O N10 C13 SING N N 11 82O C9 O11 DOUB N N 12 82O C22 C3 SING N N 13 82O C13 C14 DOUB Y N 14 82O C13 C18 SING Y N 15 82O N2 C3 DOUB Y N 16 82O N2 N4 SING Y N 17 82O C14 C15 SING Y N 18 82O C19 C18 SING N N 19 82O C18 C17 DOUB Y N 20 82O C3 N1 SING Y N 21 82O C15 C16 DOUB Y N 22 82O N4 C5 DOUB Y N 23 82O C17 C16 SING Y N 24 82O C16 C20 SING N N 25 82O N1 C5 SING Y N 26 82O N1 C6 SING N N 27 82O C5 C12 SING N N 28 82O C6 C7 SING N N 29 82O C6 C8 SING N N 30 82O C29 C12 SING N N 31 82O C29 C30 SING N N 32 82O C7 C8 SING N N 33 82O C12 C31 SING N N 34 82O C32 C30 SING N N 35 82O C32 C33 SING N N 36 82O C31 C30 SING N N 37 82O C34 C33 SING N N 38 82O C33 C35 SING N N 39 82O C6 H1 SING N N 40 82O C7 H2 SING N N 41 82O C7 H3 SING N N 42 82O C8 H4 SING N N 43 82O C8 H5 SING N N 44 82O C12 H6 SING N N 45 82O C14 H7 SING N N 46 82O C15 H8 SING N N 47 82O C28 H9 SING N N 48 82O C28 H10 SING N N 49 82O C28 H11 SING N N 50 82O C25 H12 SING N N 51 82O C25 H13 SING N N 52 82O C21 H14 SING N N 53 82O N10 H15 SING N N 54 82O C19 H16 SING N N 55 82O C19 H17 SING N N 56 82O C19 H18 SING N N 57 82O C17 H19 SING N N 58 82O C20 H20 SING N N 59 82O C20 H21 SING N N 60 82O C20 H22 SING N N 61 82O C23 H23 SING N N 62 82O C23 H24 SING N N 63 82O C22 H25 SING N N 64 82O C31 H26 SING N N 65 82O C31 H27 SING N N 66 82O C30 H28 SING N N 67 82O C29 H29 SING N N 68 82O C29 H30 SING N N 69 82O C32 H31 SING N N 70 82O C32 H32 SING N N 71 82O C33 H33 SING N N 72 82O C35 H34 SING N N 73 82O C35 H35 SING N N 74 82O C35 H36 SING N N 75 82O C34 H37 SING N N 76 82O C34 H38 SING N N 77 82O C34 H39 SING N N 78 # 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 82O InChI InChI 1.03 "InChI=1S/C28H39N5O2/c1-16(2)10-20-12-21(13-20)26-30-31-27(33(26)22-7-8-22)23-14-32(19(5)34)15-24(23)28(35)29-25-9-6-17(3)11-18(25)4/h6,9,11,16,20-24H,7-8,10,12-15H2,1-5H3,(H,29,35)/t20-,21+,23-,24-/m0/s1" 82O InChIKey InChI 1.03 NRAQMBSBKYAKMR-DVKRWUGUSA-N 82O SMILES_CANONICAL CACTVS 3.385 "CC(C)C[C@@H]1C[C@@H](C1)c2nnc([C@H]3CN(C[C@@H]3C(=O)Nc4ccc(C)cc4C)C(C)=O)n2C5CC5" 82O SMILES CACTVS 3.385 "CC(C)C[CH]1C[CH](C1)c2nnc([CH]3CN(C[CH]3C(=O)Nc4ccc(C)cc4C)C(C)=O)n2C5CC5" 82O SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "Cc1ccc(c(c1)C)NC(=O)[C@H]2CN(C[C@@H]2c3nnc(n3C4CC4)C5CC(C5)CC(C)C)C(=O)C" 82O SMILES "OpenEye OEToolkits" 2.0.6 "Cc1ccc(c(c1)C)NC(=O)C2CN(CC2c3nnc(n3C4CC4)C5CC(C5)CC(C)C)C(=O)C" # 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 82O "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "(3~{R},4~{R})-4-[4-cyclopropyl-5-[3-(2-methylpropyl)cyclobutyl]-1,2,4-triazol-3-yl]-~{N}-(2,4-dimethylphenyl)-1-ethanoyl-pyrrolidine-3-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 82O "Create component" 2017-03-27 RCSB 82O "Initial release" 2017-06-07 RCSB #