data_Z96 # _chem_comp.id Z96 _chem_comp.name "tert-butyl 4-{(11S)-8-chloro-6-[(R)-hydroxy(1-methyl-1H-imidazol-5-yl)methyl]-11H-benzo[5,6]cyclohepta[1,2-b]pyridin-11-yl}piperazine-1-carboxylate" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C28 H32 Cl N5 O3" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms "1,1-DIMETHYLETHYL 4-[8-CHLORO-6-[HYDROXY(1-METHYL-1H-IMIDAZOL-5-YL)METHYL]-11H-BENZO[5,6]CYCLOHEPTA[1,2-b]PYRIDIN-11(S)-YL]-1-PIPERAZINECARBOXYLATE" _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2009-12-12 _chem_comp.pdbx_modified_date 2021-03-13 _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 522.038 _chem_comp.one_letter_code ? _chem_comp.three_letter_code Z96 _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 3KSQ _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 Z96 CL CL CL 0 0 N N N 190.752 128.821 28.460 4.273 -2.689 2.695 CL Z96 1 Z96 C1 C1 C 0 1 Y N N 187.042 129.724 29.927 1.394 0.060 3.037 C1 Z96 2 Z96 N1 N1 N 0 1 N N N 186.150 132.202 35.153 -3.407 0.071 -0.416 N1 Z96 3 Z96 O1 O1 O 0 1 N N N 184.738 133.397 36.359 -5.490 0.695 -0.863 O1 Z96 4 Z96 C2 C2 C 0 1 Y N N 185.396 127.744 32.352 0.719 2.658 0.795 C2 Z96 5 Z96 N2 N2 N 0 1 Y N N 190.464 125.892 34.921 4.060 -0.725 -2.282 N2 Z96 6 Z96 O2 O2 O 0 1 N N N 186.465 134.493 35.375 -5.226 -1.327 0.011 O2 Z96 7 Z96 C3 C3 C 0 1 Y N N 186.174 126.677 33.033 1.329 2.568 -0.452 C3 Z96 8 Z96 N3 N3 N 0 1 Y N N 190.416 126.660 37.016 4.756 -2.760 -2.111 N3 Z96 9 Z96 O3 O3 O 0 1 N N N 190.019 129.414 33.931 1.006 -0.605 -2.924 O3 Z96 10 Z96 C4 C4 C 0 1 Y N N 185.573 125.392 33.174 1.916 3.718 -1.005 C4 Z96 11 Z96 N4 N4 N 0 1 Y N N 184.129 127.463 31.861 0.687 3.812 1.439 N4 Z96 12 Z96 C5 C5 C 0 1 Y N N 184.251 125.145 32.671 1.857 4.898 -0.289 C5 Z96 13 Z96 N5 N5 N 0 1 N N N 186.306 129.969 33.331 -0.921 0.893 0.538 N5 Z96 14 Z96 C6 C6 C 0 1 N N S 185.949 129.167 32.131 0.095 1.452 1.439 C6 Z96 15 Z96 C7 C7 C 0 1 Y N N 187.125 129.069 31.219 1.134 0.407 1.723 C7 Z96 16 Z96 C8 C8 C 0 1 Y N N 188.373 128.378 31.642 1.838 -0.211 0.693 C8 Z96 17 Z96 C9 C9 C 0 1 N N N 188.556 127.720 33.008 1.587 0.116 -0.713 C9 Z96 18 Z96 C10 C10 C 0 1 Y N N 183.563 126.229 32.012 1.226 4.908 0.943 C10 Z96 19 Z96 C11 C11 C 0 1 N N R 189.936 128.004 33.684 1.579 -1.034 -1.688 C11 Z96 20 Z96 C12 C12 C 0 1 N N N 187.553 126.963 33.587 1.368 1.314 -1.206 C12 Z96 21 Z96 C13 C13 C 0 1 Y N N 188.158 129.634 29.035 2.353 -0.889 3.335 C13 Z96 22 Z96 C14 C14 C 0 1 Y N N 189.361 128.935 29.462 3.066 -1.501 2.317 C14 Z96 23 Z96 C15 C15 C 0 1 Y N N 189.471 128.318 30.745 2.809 -1.174 1.003 C15 Z96 24 Z96 C17 C17 C 0 1 N N N 186.978 131.264 32.989 -1.553 -0.295 1.124 C17 Z96 25 Z96 C18 C18 C 0 1 N N N 187.338 132.061 34.281 -2.475 -0.949 0.089 C18 Z96 26 Z96 C19 C19 C 0 1 N N N 185.452 130.929 35.426 -2.851 1.343 -0.902 C19 Z96 27 Z96 C20 C20 C 0 1 N N N 185.075 130.204 34.138 -1.918 1.909 0.174 C20 Z96 28 Z96 C21 C21 C 0 1 Y N N 190.144 127.683 36.266 3.446 -2.766 -1.822 C21 Z96 29 Z96 C22 C22 C 0 1 N N N 186.168 136.112 37.281 -7.343 -0.422 0.803 C22 Z96 30 Z96 C23 C23 C 0 1 N N N 190.562 125.014 33.733 4.043 0.722 -2.514 C23 Z96 31 Z96 C24 C24 C 0 1 N N N 187.384 136.674 35.191 -7.140 -1.388 -1.492 C24 Z96 32 Z96 C25 C25 C 0 1 N N N 185.725 133.392 35.679 -4.735 -0.156 -0.438 C25 Z96 33 Z96 C26 C26 C 0 1 N N N 184.802 136.323 35.163 -7.032 -2.883 0.506 C26 Z96 34 Z96 C27 C27 C 0 1 Y N N 190.187 127.207 34.963 2.992 -1.502 -1.923 C27 Z96 35 Z96 C28 C28 C 0 1 Y N N 190.611 125.525 36.232 5.130 -1.541 -2.388 C28 Z96 36 Z96 C29 C29 C 0 1 N N N 186.174 135.879 35.764 -6.666 -1.503 -0.042 C29 Z96 37 Z96 H1 H1 H 0 1 N N N 186.154 130.270 29.643 0.847 0.539 3.836 H1 Z96 38 Z96 HO3 HO3 H 0 1 N N N 190.851 129.615 34.343 1.537 0.052 -3.397 HO3 Z96 39 Z96 H4 H4 H 0 1 N N N 186.117 124.597 33.663 2.401 3.681 -1.969 H4 Z96 40 Z96 H5 H5 H 0 1 N N N 183.785 124.177 32.783 2.298 5.801 -0.684 H5 Z96 41 Z96 H6 H6 H 0 1 N N N 185.106 129.731 31.705 -0.379 1.750 2.375 H6 Z96 42 Z96 H10 H10 H 0 1 N N N 182.569 126.059 31.626 1.175 5.827 1.507 H10 Z96 43 Z96 H11 H11 H 0 1 N N N 190.726 127.670 32.995 0.988 -1.853 -1.278 H11 Z96 44 Z96 H12 H12 H 0 1 N N N 187.781 126.525 34.547 1.200 1.380 -2.270 H12 Z96 45 Z96 H13 H13 H 0 1 N N N 188.108 130.081 28.053 2.547 -1.154 4.364 H13 Z96 46 Z96 H15 H15 H 0 1 N N N 190.381 127.811 31.030 3.361 -1.657 0.209 H15 Z96 47 Z96 H17 H17 H 0 1 N N N 187.901 131.052 32.430 -0.782 -1.002 1.430 H17 Z96 48 Z96 H17A H17A H 0 0 N N N 186.297 131.869 32.373 -2.144 -0.002 1.991 H17A Z96 49 Z96 H18 H18 H 0 1 N N N 187.698 133.061 33.998 -3.036 -1.757 0.558 H18 Z96 50 Z96 H18A H18A H 0 0 N N N 188.125 131.522 34.829 -1.880 -1.341 -0.736 H18A Z96 51 Z96 H19 H19 H 0 1 N N N 186.118 130.280 36.014 -2.288 1.169 -1.819 H19 Z96 52 Z96 H19A H19A H 0 0 N N N 184.534 131.144 35.992 -3.660 2.046 -1.096 H19A Z96 53 Z96 H20 H20 H 0 1 N N N 184.368 130.819 33.562 -2.505 2.174 1.054 H20 Z96 54 Z96 H20A H20A H 0 0 N N N 184.604 129.240 34.382 -1.412 2.796 -0.206 H20A Z96 55 Z96 H21 H21 H 0 1 N N N 189.930 128.691 36.587 2.859 -3.632 -1.555 H21 Z96 56 Z96 H22 H22 H 0 1 N N N 185.944 137.169 37.489 -7.082 0.562 0.412 H22 Z96 57 Z96 H22A H22A H 0 0 N N N 185.401 135.476 37.746 -8.425 -0.554 0.762 H22A Z96 58 Z96 H22B H22B H 0 0 N N N 187.155 135.859 37.695 -7.005 -0.504 1.836 H22B Z96 59 Z96 H23 H23 H 0 1 N N N 190.804 123.990 34.052 4.155 1.243 -1.564 H23 Z96 60 Z96 H23A H23A H 0 0 N N N 189.601 125.013 33.197 4.866 0.993 -3.176 H23A Z96 61 Z96 H23B H23B H 0 0 N N N 191.353 125.387 33.066 3.098 1.005 -2.976 H23B Z96 62 Z96 H24 H24 H 0 1 N N N 187.267 137.742 35.428 -6.657 -2.158 -2.095 H24 Z96 63 Z96 H24A H24A H 0 0 N N N 188.315 136.298 35.640 -8.221 -1.520 -1.533 H24A Z96 64 Z96 H24B H24B H 0 0 N N N 187.424 136.544 34.100 -6.879 -0.405 -1.883 H24B Z96 65 Z96 H26 H26 H 0 1 N N N 184.591 137.361 35.458 -6.694 -2.965 1.539 H26 Z96 66 Z96 H26A H26A H 0 0 N N N 184.843 136.255 34.066 -8.113 -3.015 0.466 H26A Z96 67 Z96 H26B H26B H 0 0 N N N 184.006 135.665 35.542 -6.549 -3.653 -0.096 H26B Z96 68 Z96 H28 H28 H 0 1 N N N 190.838 124.533 36.594 6.131 -1.236 -2.657 H28 Z96 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 Z96 CL C14 SING N N 1 Z96 C13 C1 DOUB Y N 2 Z96 C1 C7 SING Y N 3 Z96 C1 H1 SING N N 4 Z96 C18 N1 SING N N 5 Z96 N1 C19 SING N N 6 Z96 N1 C25 SING N N 7 Z96 C25 O1 DOUB N N 8 Z96 N4 C2 DOUB Y N 9 Z96 C6 C2 SING N N 10 Z96 C2 C3 SING Y N 11 Z96 C23 N2 SING N N 12 Z96 N2 C27 SING Y N 13 Z96 N2 C28 SING Y N 14 Z96 O2 C25 SING N N 15 Z96 O2 C29 SING N N 16 Z96 C3 C4 DOUB Y N 17 Z96 C3 C12 SING N N 18 Z96 C28 N3 DOUB Y N 19 Z96 C21 N3 SING Y N 20 Z96 C11 O3 SING N N 21 Z96 O3 HO3 SING N N 22 Z96 C5 C4 SING Y N 23 Z96 C4 H4 SING N N 24 Z96 N4 C10 SING Y N 25 Z96 C10 C5 DOUB Y N 26 Z96 C5 H5 SING N N 27 Z96 C6 N5 SING N N 28 Z96 C17 N5 SING N N 29 Z96 N5 C20 SING N N 30 Z96 C7 C6 SING N N 31 Z96 C6 H6 SING N N 32 Z96 C7 C8 DOUB Y N 33 Z96 C15 C8 SING Y N 34 Z96 C8 C9 SING N N 35 Z96 C9 C12 DOUB N N 36 Z96 C9 C11 SING N N 37 Z96 C10 H10 SING N N 38 Z96 C11 C27 SING N N 39 Z96 C11 H11 SING N N 40 Z96 C12 H12 SING N N 41 Z96 C13 C14 SING Y N 42 Z96 C13 H13 SING N N 43 Z96 C14 C15 DOUB Y N 44 Z96 C15 H15 SING N N 45 Z96 C17 C18 SING N N 46 Z96 C17 H17 SING N N 47 Z96 C17 H17A SING N N 48 Z96 C18 H18 SING N N 49 Z96 C18 H18A SING N N 50 Z96 C20 C19 SING N N 51 Z96 C19 H19 SING N N 52 Z96 C19 H19A SING N N 53 Z96 C20 H20 SING N N 54 Z96 C20 H20A SING N N 55 Z96 C27 C21 DOUB Y N 56 Z96 C21 H21 SING N N 57 Z96 C29 C22 SING N N 58 Z96 C22 H22 SING N N 59 Z96 C22 H22A SING N N 60 Z96 C22 H22B SING N N 61 Z96 C23 H23 SING N N 62 Z96 C23 H23A SING N N 63 Z96 C23 H23B SING N N 64 Z96 C24 C29 SING N N 65 Z96 C24 H24 SING N N 66 Z96 C24 H24A SING N N 67 Z96 C24 H24B SING N N 68 Z96 C26 C29 SING N N 69 Z96 C26 H26 SING N N 70 Z96 C26 H26A SING N N 71 Z96 C26 H26B SING N N 72 Z96 C28 H28 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 Z96 SMILES_CANONICAL CACTVS 3.352 "Cn1cncc1[C@H](O)C2=Cc3cccnc3[C@@H](N4CCN(CC4)C(=O)OC(C)(C)C)c5ccc(Cl)cc25" Z96 SMILES CACTVS 3.352 "Cn1cncc1[CH](O)C2=Cc3cccnc3[CH](N4CCN(CC4)C(=O)OC(C)(C)C)c5ccc(Cl)cc25" Z96 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.0 "CC(C)(C)OC(=O)N1CCN(CC1)[C@H]2c3ccc(cc3C(=Cc4c2nccc4)[C@H](c5cncn5C)O)Cl" Z96 SMILES "OpenEye OEToolkits" 1.7.0 "CC(C)(C)OC(=O)N1CCN(CC1)C2c3ccc(cc3C(=Cc4c2nccc4)C(c5cncn5C)O)Cl" Z96 InChI InChI 1.03 "InChI=1S/C28H32ClN5O3/c1-28(2,3)37-27(36)34-12-10-33(11-13-34)25-20-8-7-19(29)15-21(20)22(14-18-6-5-9-31-24(18)25)26(35)23-16-30-17-32(23)4/h5-9,14-17,25-26,35H,10-13H2,1-4H3/t25-,26+/m0/s1" Z96 InChIKey InChI 1.03 YZFYPECRJZGSGJ-IZZNHLLZSA-N # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site Z96 "Create component" 2009-12-12 RCSB Z96 "Modify aromatic_flag" 2011-06-04 RCSB Z96 "Modify descriptor" 2011-06-04 RCSB Z96 "Modify synonyms" 2021-03-13 RCSB # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id Z96 _pdbx_chem_comp_synonyms.name "1,1-DIMETHYLETHYL 4-[8-CHLORO-6-[HYDROXY(1-METHYL-1H-IMIDAZOL-5-YL)METHYL]-11H-BENZO[5,6]CYCLOHEPTA[1,2-b]PYRIDIN-11(S)-YL]-1-PIPERAZINECARBOXYLATE" _pdbx_chem_comp_synonyms.provenance PDB _pdbx_chem_comp_synonyms.type ? ##