data_8Z4 # _chem_comp.id 8Z4 _chem_comp.name "(4AS,8AR)-4-(3-{4-[(3R)-3-HYDROXYPYRROLIDINE-1-" _chem_comp.type non-polymer _chem_comp.pdbx_type HETAIN _chem_comp.formula "C29 H33 N3 O4" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2016-06-06 _chem_comp.pdbx_modified_date 2018-03-09 _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 487.590 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 8Z4 _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 5G5V _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site EBI # 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 8Z4 O3 O3 O 0 1 N N N 135.894 85.722 63.992 -6.753 1.908 -0.555 O3 8Z4 1 8Z4 C28 C28 C 0 1 N N N 135.708 86.764 64.595 -5.736 1.247 -0.518 C28 8Z4 2 8Z4 N N N 0 1 N N N 134.751 87.664 64.190 -4.576 1.776 -0.062 N 8Z4 3 8Z4 C1 C1 C 0 1 N N N 133.853 87.501 63.017 -4.551 3.138 0.476 C1 8Z4 4 8Z4 C2 C2 C 0 1 N N N 134.250 88.467 61.912 -4.080 3.103 1.931 C2 8Z4 5 8Z4 C C C 0 1 N N N 132.409 87.721 63.427 -3.590 3.995 -0.350 C 8Z4 6 8Z4 C27 C27 C 0 1 N N R 136.550 87.110 65.814 -5.729 -0.188 -0.972 C27 8Z4 7 8Z4 C26 C26 C 0 1 N N N 137.311 85.982 66.535 -7.119 -0.797 -0.961 C26 8Z4 8 8Z4 C25 C25 C 0 1 N N N 136.439 85.213 67.487 -7.563 -1.120 0.433 C25 8Z4 9 8Z4 C24 C24 C 0 1 N N N 135.258 85.652 67.907 -6.762 -1.172 1.447 C24 8Z4 10 8Z4 C23 C23 C 0 1 N N N 134.683 86.994 67.535 -5.293 -0.897 1.377 C23 8Z4 11 8Z4 C22 C22 C 0 1 N N S 135.693 87.906 66.819 -4.780 -0.983 -0.066 C22 8Z4 12 8Z4 C3 C3 C 0 1 N N N 134.973 89.000 66.065 -3.436 -0.280 -0.107 C3 8Z4 13 8Z4 N1 N1 N 0 1 N N N 134.536 88.861 64.858 -3.401 1.015 -0.106 N1 8Z4 14 8Z4 C4 C4 C 0 1 Y N N 134.757 90.320 66.679 -2.186 -1.061 -0.142 C4 8Z4 15 8Z4 C21 C21 C 0 1 Y N N 134.534 91.426 65.866 -0.954 -0.407 -0.180 C21 8Z4 16 8Z4 C9 C9 C 0 1 Y N N 134.268 92.676 66.411 0.221 -1.150 -0.213 C9 8Z4 17 8Z4 C7 C7 C 0 1 Y N N 134.191 92.805 67.806 0.162 -2.549 -0.207 C7 8Z4 18 8Z4 O O O 0 1 N N N 133.876 94.060 68.266 1.307 -3.276 -0.239 O 8Z4 19 8Z4 C8 C8 C 0 1 N N N 133.590 94.225 69.652 1.173 -4.699 -0.231 C8 8Z4 20 8Z4 C6 C6 C 0 1 Y N N 134.428 91.704 68.633 -1.067 -3.192 -0.169 C6 8Z4 21 8Z4 C5 C5 C 0 1 Y N N 134.719 90.477 68.065 -2.234 -2.459 -0.131 C5 8Z4 22 8Z4 C10 C10 C 0 1 Y N N 134.267 93.830 65.474 1.533 -0.462 -0.254 C10 8Z4 23 8Z4 C20 C20 C 0 1 Y N N 133.104 94.537 65.184 1.762 0.547 -1.190 C20 8Z4 24 8Z4 C19 C19 C 0 1 Y N N 133.150 95.732 64.490 2.981 1.186 -1.229 C19 8Z4 25 8Z4 C13 C13 C 0 1 Y N N 134.369 96.287 64.114 3.988 0.824 -0.331 C13 8Z4 26 8Z4 C12 C12 C 0 1 Y N N 135.526 95.533 64.318 3.757 -0.186 0.607 C12 8Z4 27 8Z4 C11 C11 C 0 1 Y N N 135.467 94.315 64.967 2.536 -0.820 0.648 C11 8Z4 28 8Z4 C14 C14 C 0 1 N N N 134.444 97.741 63.738 5.296 1.509 -0.372 C14 8Z4 29 8Z4 O2 O2 O 0 1 N N N 133.756 98.565 64.346 5.380 2.632 -0.830 O2 8Z4 30 8Z4 N2 N2 N 0 1 N N N 135.318 98.116 62.780 6.396 0.889 0.098 N2 8Z4 31 8Z4 C18 C18 C 0 1 N N N 135.251 99.452 62.197 7.731 1.492 0.227 C18 8Z4 32 8Z4 C17 C17 C 0 1 N N R 135.701 99.177 60.779 8.674 0.404 0.782 C17 8Z4 33 8Z4 O1 O1 O 0 1 N N N 134.700 98.422 60.078 9.954 0.475 0.152 O1 8Z4 34 8Z4 C16 C16 C 0 1 N N N 136.869 98.273 61.017 7.947 -0.913 0.402 C16 8Z4 35 8Z4 C15 C15 C 0 1 N N N 136.341 97.315 62.071 6.460 -0.506 0.573 C15 8Z4 36 8Z4 H27 H27 H 0 1 N N N 137.321 87.810 65.460 -5.337 -0.230 -1.988 H27 8Z4 37 8Z4 H1 H1 H 0 1 N N N 133.953 86.475 62.633 -5.552 3.566 0.428 H1 8Z4 38 8Z4 H21C H21C H 0 0 N N N 133.578 88.336 61.051 -3.079 2.675 1.979 H21C 8Z4 39 8Z4 H22C H22C H 0 0 N N N 134.173 89.500 62.283 -4.062 4.116 2.332 H22C 8Z4 40 8Z4 H23C H23C H 0 0 N N N 135.286 88.264 61.603 -4.765 2.493 2.520 H23C 8Z4 41 8Z4 HC1 HC1 H 0 1 N N N 131.756 87.598 62.551 -3.925 4.020 -1.387 HC1 8Z4 42 8Z4 HC2 HC2 H 0 1 N N N 132.131 86.987 64.198 -3.571 5.009 0.050 HC2 8Z4 43 8Z4 HC3 HC3 H 0 1 N N N 132.293 88.738 63.830 -2.589 3.566 -0.303 HC3 8Z4 44 8Z4 H261 H261 H 0 0 N N N 137.708 85.287 65.781 -7.822 -0.090 -1.404 H261 8Z4 45 8Z4 H262 H262 H 0 0 N N N 138.145 86.425 67.100 -7.113 -1.711 -1.555 H262 8Z4 46 8Z4 H22 H22 H 0 1 N N N 136.357 88.360 67.570 -4.704 -2.020 -0.393 H22 8Z4 47 8Z4 H25 H25 H 0 1 N N N 136.790 84.257 67.847 -8.611 -1.321 0.601 H25 8Z4 48 8Z4 H24 H24 H 0 1 N N N 134.676 85.010 68.552 -7.181 -1.430 2.409 H24 8Z4 49 8Z4 H231 H231 H 0 0 N N N 133.823 86.834 66.869 -5.097 0.102 1.767 H231 8Z4 50 8Z4 H232 H232 H 0 0 N N N 134.347 87.497 68.453 -4.763 -1.627 1.989 H232 8Z4 51 8Z4 H21 H21 H 0 1 N N N 134.568 91.311 64.793 -0.914 0.672 -0.184 H21 8Z4 52 8Z4 H5 H5 H 0 1 N N N 134.920 89.629 68.703 -3.187 -2.965 -0.097 H5 8Z4 53 8Z4 H6 H6 H 0 1 N N N 134.384 91.810 69.707 -1.109 -4.271 -0.165 H6 8Z4 54 8Z4 H81C H81C H 0 0 N N N 133.359 95.281 69.856 2.161 -5.158 -0.259 H81C 8Z4 55 8Z4 H82C H82C H 0 0 N N N 132.726 93.601 69.925 0.654 -5.010 0.675 H82C 8Z4 56 8Z4 H83C H83C H 0 0 N N N 134.464 93.920 70.246 0.601 -5.015 -1.104 H83C 8Z4 57 8Z4 H20 H20 H 0 1 N N N 132.150 94.146 65.506 0.984 0.826 -1.884 H20 8Z4 58 8Z4 H11 H11 H 0 1 N N N 136.368 93.730 65.082 2.356 -1.598 1.375 H11 8Z4 59 8Z4 H19 H19 H 0 1 N N N 132.231 96.239 64.237 3.158 1.966 -1.954 H19 8Z4 60 8Z4 H12 H12 H 0 1 N N N 136.476 95.905 63.965 4.535 -0.467 1.301 H12 8Z4 61 8Z4 H181 H181 H 0 0 N N N 134.227 99.853 62.224 8.083 1.826 -0.749 H181 8Z4 62 8Z4 H182 H182 H 0 0 N N N 135.931 100.149 62.708 7.691 2.335 0.917 H182 8Z4 63 8Z4 H151 H151 H 0 0 N N N 137.143 97.004 62.757 6.167 -0.563 1.621 H151 8Z4 64 8Z4 H152 H152 H 0 0 N N N 135.891 96.426 61.605 5.820 -1.143 -0.036 H152 8Z4 65 8Z4 H17 H17 H 0 1 N N N 135.991 100.100 60.255 8.773 0.495 1.864 H17 8Z4 66 8Z4 HA HA H 0 1 N N N 134.993 98.255 59.190 10.417 1.312 0.295 HA 8Z4 67 8Z4 H161 H161 H 0 0 N N N 137.149 97.737 60.098 8.162 -1.194 -0.629 H161 8Z4 68 8Z4 H162 H162 H 0 0 N N N 137.736 98.836 61.392 8.212 -1.717 1.088 H162 8Z4 69 # 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 8Z4 O3 C28 DOUB N N 1 8Z4 C28 N SING N N 2 8Z4 C28 C27 SING N N 3 8Z4 N C1 SING N N 4 8Z4 N N1 SING N N 5 8Z4 C1 C2 SING N N 6 8Z4 C1 C SING N N 7 8Z4 C27 C26 SING N N 8 8Z4 C27 C22 SING N N 9 8Z4 C26 C25 SING N N 10 8Z4 C25 C24 DOUB N N 11 8Z4 C24 C23 SING N N 12 8Z4 C23 C22 SING N N 13 8Z4 C22 C3 SING N N 14 8Z4 C3 N1 DOUB N N 15 8Z4 C3 C4 SING N N 16 8Z4 C4 C21 SING Y N 17 8Z4 C4 C5 DOUB Y N 18 8Z4 C21 C9 DOUB Y N 19 8Z4 C9 C7 SING Y N 20 8Z4 C9 C10 SING N N 21 8Z4 C7 O SING N N 22 8Z4 C7 C6 DOUB Y N 23 8Z4 O C8 SING N N 24 8Z4 C6 C5 SING Y N 25 8Z4 C10 C20 SING Y N 26 8Z4 C10 C11 DOUB Y N 27 8Z4 C20 C19 DOUB Y N 28 8Z4 C19 C13 SING Y N 29 8Z4 C13 C12 DOUB Y N 30 8Z4 C13 C14 SING N N 31 8Z4 C12 C11 SING Y N 32 8Z4 C14 O2 DOUB N N 33 8Z4 C14 N2 SING N N 34 8Z4 N2 C18 SING N N 35 8Z4 N2 C15 SING N N 36 8Z4 C18 C17 SING N N 37 8Z4 C17 O1 SING N N 38 8Z4 C17 C16 SING N N 39 8Z4 C16 C15 SING N N 40 8Z4 C27 H27 SING N N 41 8Z4 C1 H1 SING N N 42 8Z4 C2 H21C SING N N 43 8Z4 C2 H22C SING N N 44 8Z4 C2 H23C SING N N 45 8Z4 C HC1 SING N N 46 8Z4 C HC2 SING N N 47 8Z4 C HC3 SING N N 48 8Z4 C26 H261 SING N N 49 8Z4 C26 H262 SING N N 50 8Z4 C22 H22 SING N N 51 8Z4 C25 H25 SING N N 52 8Z4 C24 H24 SING N N 53 8Z4 C23 H231 SING N N 54 8Z4 C23 H232 SING N N 55 8Z4 C21 H21 SING N N 56 8Z4 C5 H5 SING N N 57 8Z4 C6 H6 SING N N 58 8Z4 C8 H81C SING N N 59 8Z4 C8 H82C SING N N 60 8Z4 C8 H83C SING N N 61 8Z4 C20 H20 SING N N 62 8Z4 C11 H11 SING N N 63 8Z4 C19 H19 SING N N 64 8Z4 C12 H12 SING N N 65 8Z4 C18 H181 SING N N 66 8Z4 C18 H182 SING N N 67 8Z4 C15 H151 SING N N 68 8Z4 C15 H152 SING N N 69 8Z4 C17 H17 SING N N 70 8Z4 O1 HA SING N N 71 8Z4 C16 H161 SING N N 72 8Z4 C16 H162 SING N N 73 # 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 8Z4 InChI InChI 1.03 "InChI=1S/C29H33N3O4/c1-18(2)32-29(35)24-7-5-4-6-23(24)27(30-32)21-12-13-26(36-3)25(16-21)19-8-10-20(11-9-19)28(34)31-15-14-22(33)17-31/h4-5,8-13,16,18,22-24,33H,6-7,14-15,17H2,1-3H3/t22-,23+,24-/m1/s1" 8Z4 InChIKey InChI 1.03 UNEWFLJRNQWALM-TZRRMPRUSA-N 8Z4 SMILES_CANONICAL CACTVS 3.385 "COc1ccc(cc1c2ccc(cc2)C(=O)N3CC[C@@H](O)C3)C4=NN(C(C)C)C(=O)[C@@H]5CC=CC[C@H]45" 8Z4 SMILES CACTVS 3.385 "COc1ccc(cc1c2ccc(cc2)C(=O)N3CC[CH](O)C3)C4=NN(C(C)C)C(=O)[CH]5CC=CC[CH]45" 8Z4 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "CC(C)N1C(=O)[C@@H]2CC=CC[C@@H]2C(=N1)c3ccc(c(c3)c4ccc(cc4)C(=O)N5CC[C@H](C5)O)OC" 8Z4 SMILES "OpenEye OEToolkits" 1.7.6 "CC(C)N1C(=O)C2CC=CCC2C(=N1)c3ccc(c(c3)c4ccc(cc4)C(=O)N5CCC(C5)O)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 8Z4 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "(4aS,8aR)-4-[4-methoxy-3-[4-[(3R)-3-oxidanylpyrrolidin-1-yl]carbonylphenyl]phenyl]-2-propan-2-yl-4a,5,8,8a-tetrahydrophthalazin-1-one" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 8Z4 "Create component" 2016-06-06 EBI 8Z4 "Initial release" 2018-03-14 RCSB #