data_L0Z # _chem_comp.id L0Z _chem_comp.name "4-~{tert}-butyl-~{N}-[2-methyl-3-[6-[4-(4-methylpiperazin-1-yl)carbonylphenyl]-7~{H}-pyrrolo[2,3-d]pyrimidin-4-yl]phenyl]benzamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C36 H38 N6 O2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2019-07-12 _chem_comp.pdbx_modified_date 2019-09-13 _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 586.726 _chem_comp.one_letter_code ? _chem_comp.three_letter_code L0Z _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 6S90 _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site PDBE # # 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 L0Z C1 C1 C 0 1 Y N N 14.514 -12.574 -6.484 2.549 1.636 -0.829 C1 L0Z 1 L0Z C2 C2 C 0 1 Y N N 15.276 -11.407 -6.264 3.255 0.549 -1.324 C2 L0Z 2 L0Z C3 C3 C 0 1 Y N N 14.808 -10.144 -6.640 2.662 -0.299 -2.252 C3 L0Z 3 L0Z O1 O1 O 0 1 N N N 17.748 -11.116 -7.605 4.400 -1.852 -1.381 O1 L0Z 4 L0Z C11 C4 C 0 1 Y N N 10.129 -12.426 -6.310 -1.709 1.776 -0.116 C11 L0Z 5 L0Z C12 C5 C 0 1 Y N N 10.965 -13.441 -6.864 -0.826 2.870 -0.251 C12 L0Z 6 L0Z C13 C6 C 0 1 Y N N 7.620 -12.271 -5.808 -4.055 1.429 0.736 C13 L0Z 7 L0Z C14 C7 C 0 1 Y N N 6.385 -12.910 -5.916 -4.052 0.057 0.470 C14 L0Z 8 L0Z C15 C8 C 0 1 Y N N 5.232 -12.299 -5.451 -5.157 -0.700 0.760 C15 L0Z 9 L0Z C16 C9 C 0 1 Y N N 5.281 -11.025 -4.878 -6.288 -0.100 1.322 C16 L0Z 10 L0Z C17 C10 C 0 1 Y N N 6.514 -10.376 -4.793 -6.291 1.273 1.588 C17 L0Z 11 L0Z C18 C11 C 0 1 Y N N 7.666 -10.988 -5.256 -5.185 2.030 1.298 C18 L0Z 12 L0Z C19 C12 C 0 1 N N N 4.054 -10.296 -4.426 -7.478 -0.915 1.634 C19 L0Z 13 L0Z C20 C13 C 0 1 N N N 1.888 -10.249 -3.313 -8.902 -2.869 1.221 C20 L0Z 14 L0Z C21 C14 C 0 1 N N N 0.733 -11.234 -3.358 -9.817 -3.028 0.003 C21 L0Z 15 L0Z C22 C15 C 0 1 N N N -0.180 -13.262 -2.436 -9.882 -3.791 -2.294 C22 L0Z 16 L0Z C23 C16 C 0 1 N N N 2.181 -13.064 -2.877 -8.021 -2.449 -1.521 C23 L0Z 17 L0Z C24 C17 C 0 1 N N N 3.396 -12.140 -2.832 -7.028 -2.269 -0.361 C24 L0Z 18 L0Z C25 C18 C 0 1 N N N 17.722 -11.363 -6.406 5.058 -0.946 -0.909 C25 L0Z 19 L0Z C26 C19 C 0 1 Y N N 18.992 -11.489 -5.625 6.401 -1.218 -0.354 C26 L0Z 20 L0Z C27 C20 C 0 1 Y N N 20.224 -11.440 -6.282 7.156 -0.181 0.194 C27 L0Z 21 L0Z C28 C21 C 0 1 Y N N 21.409 -11.542 -5.570 8.409 -0.441 0.710 C28 L0Z 22 L0Z C29 C22 C 0 1 Y N N 21.404 -11.670 -4.179 8.917 -1.728 0.684 C29 L0Z 23 L0Z C30 C23 C 0 1 Y N N 20.167 -11.724 -3.530 8.173 -2.761 0.141 C30 L0Z 24 L0Z C31 C24 C 0 1 Y N N 18.982 -11.637 -4.240 6.917 -2.515 -0.372 C31 L0Z 25 L0Z C32 C25 C 0 1 N N N 22.707 -11.742 -3.365 10.286 -2.006 1.249 C32 L0Z 26 L0Z C35 C26 C 0 1 N N N 22.795 -13.084 -2.611 10.313 -1.625 2.730 C35 L0Z 27 L0Z C34 C27 C 0 1 N N N 22.743 -10.610 -2.332 10.608 -3.494 1.098 C34 L0Z 28 L0Z C33 C28 C 0 1 N N N 23.953 -11.610 -4.261 11.327 -1.180 0.491 C33 L0Z 29 L0Z N5 N1 N 0 1 N N N 16.572 -11.525 -5.709 4.562 0.307 -0.890 N5 L0Z 30 L0Z C4 C29 C 0 1 Y N N 13.582 -10.028 -7.274 1.371 -0.064 -2.684 C4 L0Z 31 L0Z C5 C30 C 0 1 Y N N 12.819 -11.154 -7.524 0.661 1.015 -2.197 C5 L0Z 32 L0Z C6 C31 C 0 1 Y N N 13.254 -12.423 -7.122 1.245 1.869 -1.260 C6 L0Z 33 L0Z C C32 C 0 1 N N N 15.014 -13.921 -6.013 3.189 2.557 0.178 C L0Z 34 L0Z C7 C33 C 0 1 Y N N 12.310 -13.569 -7.272 0.486 3.027 -0.736 C7 L0Z 35 L0Z C9 C34 C 0 1 Y N N 10.151 -14.566 -7.100 -1.503 4.010 0.237 C9 L0Z 36 L0Z N1 N2 N 0 1 Y N N 10.568 -15.731 -7.638 -0.874 5.181 0.217 N1 L0Z 37 L0Z C8 C35 C 0 1 Y N N 11.869 -15.724 -7.948 0.354 5.279 -0.248 C8 L0Z 38 L0Z N N3 N 0 1 Y N N 12.749 -14.720 -7.822 1.026 4.244 -0.712 N L0Z 39 L0Z C10 C36 C 0 1 Y N N 8.862 -12.938 -6.234 -2.862 2.243 0.429 C10 L0Z 40 L0Z N2 N4 N 0 1 Y N N 8.878 -14.248 -6.699 -2.743 3.601 0.646 N2 L0Z 41 L0Z O O2 O 0 1 N N N 3.887 -9.149 -4.799 -8.178 -0.629 2.586 O L0Z 42 L0Z N3 N5 N 0 1 N N N 3.158 -10.927 -3.633 -7.790 -1.975 0.862 N3 L0Z 43 L0Z N4 N6 N 0 1 N N N 0.974 -12.356 -2.456 -9.019 -3.462 -1.152 N4 L0Z 44 L0Z H1 H1 H 0 1 N N N 15.400 -9.263 -6.437 3.213 -1.145 -2.637 H1 L0Z 45 L0Z H2 H2 H 0 1 N N N 10.439 -11.437 -6.007 -1.506 0.753 -0.398 H2 L0Z 46 L0Z H3 H3 H 0 1 N N N 6.327 -13.890 -6.366 -3.179 -0.407 0.035 H3 L0Z 47 L0Z H4 H4 H 0 1 N N N 4.285 -12.812 -5.532 -5.155 -1.760 0.554 H4 L0Z 48 L0Z H5 H5 H 0 1 N N N 6.570 -9.387 -4.362 -7.164 1.737 2.022 H5 L0Z 49 L0Z H6 H6 H 0 1 N N N 8.610 -10.468 -5.190 -5.188 3.090 1.504 H6 L0Z 50 L0Z H7 H7 H 0 1 N N N 1.954 -9.814 -2.305 -9.465 -2.438 2.049 H7 L0Z 51 L0Z H8 H8 H 0 1 N N N 1.710 -9.449 -4.046 -8.509 -3.843 1.513 H8 L0Z 52 L0Z H9 H9 H 0 1 N N N -0.191 -10.720 -3.056 -10.582 -3.774 0.217 H9 L0Z 53 L0Z H10 H10 H 0 1 N N N 0.622 -11.614 -4.384 -10.292 -2.073 -0.222 H10 L0Z 54 L0Z H11 H11 H 0 1 N N N 0.022 -14.099 -1.751 -10.459 -2.911 -2.579 H11 L0Z 55 L0Z H12 H12 H 0 1 N N N -1.070 -12.714 -2.093 -9.266 -4.109 -3.135 H12 L0Z 56 L0Z H13 H13 H 0 1 N N N -0.358 -13.652 -3.449 -10.561 -4.597 -2.016 H13 L0Z 57 L0Z H14 H14 H 0 1 N N N 2.044 -13.430 -3.905 -8.520 -1.501 -1.723 H14 L0Z 58 L0Z H15 H15 H 0 1 N N N 2.352 -13.917 -2.204 -7.484 -2.775 -2.411 H15 L0Z 59 L0Z H16 H16 H 0 1 N N N 4.270 -12.673 -3.235 -6.453 -3.185 -0.225 H16 L0Z 60 L0Z H17 H17 H 0 1 N N N 3.591 -11.851 -1.789 -6.353 -1.442 -0.582 H17 L0Z 61 L0Z H18 H18 H 0 1 N N N 20.253 -11.321 -7.355 6.761 0.824 0.215 H18 L0Z 62 L0Z H19 H19 H 0 1 N N N 22.350 -11.522 -6.099 8.995 0.361 1.134 H19 L0Z 63 L0Z H20 H20 H 0 1 N N N 20.135 -11.836 -2.456 8.576 -3.763 0.124 H20 L0Z 64 L0Z H21 H21 H 0 1 N N N 18.040 -11.684 -3.715 6.335 -3.323 -0.791 H21 L0Z 65 L0Z H22 H22 H 0 1 N N N 21.913 -13.200 -1.963 9.571 -2.214 3.270 H22 L0Z 66 L0Z H23 H23 H 0 1 N N N 22.828 -13.910 -3.336 11.304 -1.826 3.139 H23 L0Z 67 L0Z H24 H24 H 0 1 N N N 23.707 -13.099 -1.995 10.084 -0.565 2.837 H24 L0Z 68 L0Z H25 H25 H 0 1 N N N 21.862 -10.682 -1.678 10.588 -3.765 0.043 H25 L0Z 69 L0Z H26 H26 H 0 1 N N N 23.657 -10.696 -1.726 11.598 -3.695 1.507 H26 L0Z 70 L0Z H27 H27 H 0 1 N N N 22.736 -9.640 -2.851 9.866 -4.082 1.638 H27 L0Z 71 L0Z H28 H28 H 0 1 N N N 24.859 -11.667 -3.640 11.098 -0.120 0.598 H28 L0Z 72 L0Z H29 H29 H 0 1 N N N 23.962 -12.426 -4.998 12.318 -1.381 0.899 H29 L0Z 73 L0Z H30 H30 H 0 1 N N N 23.927 -10.643 -4.785 11.308 -1.451 -0.565 H30 L0Z 74 L0Z H31 H31 H 0 1 N N N 16.644 -11.743 -4.736 5.113 1.042 -0.576 H31 L0Z 75 L0Z H32 H32 H 0 1 N N N 13.221 -9.055 -7.574 0.915 -0.726 -3.405 H32 L0Z 76 L0Z H33 H33 H 0 1 N N N 11.874 -11.053 -8.037 -0.348 1.196 -2.537 H33 L0Z 77 L0Z H34 H34 H 0 1 N N N 15.599 -14.396 -6.814 3.775 3.314 -0.343 H34 L0Z 78 L0Z H35 H35 H 0 1 N N N 15.650 -13.786 -5.126 2.414 3.042 0.771 H35 L0Z 79 L0Z H36 H36 H 0 1 N N N 14.157 -14.561 -5.756 3.842 1.981 0.835 H36 L0Z 80 L0Z H37 H37 H 0 1 N N N 12.261 -16.646 -8.352 0.831 6.248 -0.247 H37 L0Z 81 L0Z H38 H38 H 0 1 N N N 8.088 -14.860 -6.735 -3.428 4.173 1.027 H38 L0Z 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 L0Z C8 N DOUB Y N 1 L0Z C8 N1 SING Y N 2 L0Z N C7 SING Y N 3 L0Z N1 C9 DOUB Y N 4 L0Z O1 C25 DOUB N N 5 L0Z C5 C4 DOUB Y N 6 L0Z C5 C6 SING Y N 7 L0Z C4 C3 SING Y N 8 L0Z C7 C6 SING N N 9 L0Z C7 C12 DOUB Y N 10 L0Z C6 C1 DOUB Y N 11 L0Z C9 C12 SING Y N 12 L0Z C9 N2 SING Y N 13 L0Z C12 C11 SING Y N 14 L0Z N2 C10 SING Y N 15 L0Z C3 C2 DOUB Y N 16 L0Z C1 C2 SING Y N 17 L0Z C1 C SING N N 18 L0Z C25 N5 SING N N 19 L0Z C25 C26 SING N N 20 L0Z C11 C10 DOUB Y N 21 L0Z C27 C26 DOUB Y N 22 L0Z C27 C28 SING Y N 23 L0Z C2 N5 SING N N 24 L0Z C10 C13 SING N N 25 L0Z C14 C13 DOUB Y N 26 L0Z C14 C15 SING Y N 27 L0Z C13 C18 SING Y N 28 L0Z C26 C31 SING Y N 29 L0Z C28 C29 DOUB Y N 30 L0Z C15 C16 DOUB Y N 31 L0Z C18 C17 DOUB Y N 32 L0Z C16 C17 SING Y N 33 L0Z C16 C19 SING N N 34 L0Z O C19 DOUB N N 35 L0Z C19 N3 SING N N 36 L0Z C33 C32 SING N N 37 L0Z C31 C30 DOUB Y N 38 L0Z C29 C30 SING Y N 39 L0Z C29 C32 SING N N 40 L0Z N3 C20 SING N N 41 L0Z N3 C24 SING N N 42 L0Z C32 C35 SING N N 43 L0Z C32 C34 SING N N 44 L0Z C21 C20 SING N N 45 L0Z C21 N4 SING N N 46 L0Z C23 C24 SING N N 47 L0Z C23 N4 SING N N 48 L0Z N4 C22 SING N N 49 L0Z C3 H1 SING N N 50 L0Z C11 H2 SING N N 51 L0Z C14 H3 SING N N 52 L0Z C15 H4 SING N N 53 L0Z C17 H5 SING N N 54 L0Z C18 H6 SING N N 55 L0Z C20 H7 SING N N 56 L0Z C20 H8 SING N N 57 L0Z C21 H9 SING N N 58 L0Z C21 H10 SING N N 59 L0Z C22 H11 SING N N 60 L0Z C22 H12 SING N N 61 L0Z C22 H13 SING N N 62 L0Z C23 H14 SING N N 63 L0Z C23 H15 SING N N 64 L0Z C24 H16 SING N N 65 L0Z C24 H17 SING N N 66 L0Z C27 H18 SING N N 67 L0Z C28 H19 SING N N 68 L0Z C30 H20 SING N N 69 L0Z C31 H21 SING N N 70 L0Z C35 H22 SING N N 71 L0Z C35 H23 SING N N 72 L0Z C35 H24 SING N N 73 L0Z C34 H25 SING N N 74 L0Z C34 H26 SING N N 75 L0Z C34 H27 SING N N 76 L0Z C33 H28 SING N N 77 L0Z C33 H29 SING N N 78 L0Z C33 H30 SING N N 79 L0Z N5 H31 SING N N 80 L0Z C4 H32 SING N N 81 L0Z C5 H33 SING N N 82 L0Z C H34 SING N N 83 L0Z C H35 SING N N 84 L0Z C H36 SING N N 85 L0Z C8 H37 SING N N 86 L0Z N2 H38 SING N N 87 # # 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 L0Z InChI InChI 1.03 "InChI=1S/C36H38N6O2/c1-23-28(7-6-8-30(23)40-34(43)25-13-15-27(16-14-25)36(2,3)4)32-29-21-31(39-33(29)38-22-37-32)24-9-11-26(12-10-24)35(44)42-19-17-41(5)18-20-42/h6-16,21-22H,17-20H2,1-5H3,(H,40,43)(H,37,38,39)" L0Z InChIKey InChI 1.03 IGVLLOMIUXKXBM-UHFFFAOYSA-N L0Z SMILES_CANONICAL CACTVS 3.385 "CN1CCN(CC1)C(=O)c2ccc(cc2)c3[nH]c4ncnc(c5cccc(NC(=O)c6ccc(cc6)C(C)(C)C)c5C)c4c3" L0Z SMILES CACTVS 3.385 "CN1CCN(CC1)C(=O)c2ccc(cc2)c3[nH]c4ncnc(c5cccc(NC(=O)c6ccc(cc6)C(C)(C)C)c5C)c4c3" L0Z SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "Cc1c(cccc1NC(=O)c2ccc(cc2)C(C)(C)C)c3c4cc([nH]c4ncn3)c5ccc(cc5)C(=O)N6CCN(CC6)C" L0Z SMILES "OpenEye OEToolkits" 2.0.7 "Cc1c(cccc1NC(=O)c2ccc(cc2)C(C)(C)C)c3c4cc([nH]c4ncn3)c5ccc(cc5)C(=O)N6CCN(CC6)C" # _pdbx_chem_comp_identifier.comp_id L0Z _pdbx_chem_comp_identifier.type "SYSTEMATIC NAME" _pdbx_chem_comp_identifier.program "OpenEye OEToolkits" _pdbx_chem_comp_identifier.program_version 2.0.7 _pdbx_chem_comp_identifier.identifier "4-~{tert}-butyl-~{N}-[2-methyl-3-[6-[4-(4-methylpiperazin-1-yl)carbonylphenyl]-7~{H}-pyrrolo[2,3-d]pyrimidin-4-yl]phenyl]benzamide" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site L0Z "Create component" 2019-07-12 PDBE L0Z "Initial release" 2019-09-18 RCSB ##