data_70N # _chem_comp.id 70N _chem_comp.name "[2-azanyl-6-[4,5-bis(fluoranyl)-2-(4-methylpiperazin-1-yl)sulfonyl-phenyl]quinazolin-4-yl]-(1,3-dihydroisoindol-2-yl)methanone" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C28 H26 F2 N6 O3 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2016-08-08 _chem_comp.pdbx_modified_date 2017-11-24 _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 564.606 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 70N _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 5LO0 _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 70N C2 C1 C 0 1 Y N N 1.026 -8.885 -28.027 0.789 0.385 -1.495 C2 70N 1 70N C3 C2 C 0 1 Y N N 2.117 -8.226 -28.771 1.785 1.399 -1.070 C3 70N 2 70N C7 C3 C 0 1 Y N N 3.216 -6.398 -29.865 3.905 1.943 -0.082 C7 70N 3 70N C8 C4 C 0 1 Y N N 2.130 -6.887 -29.181 2.981 0.998 -0.477 C8 70N 4 70N C14 C5 C 0 1 N N N -0.589 -5.897 -26.604 4.321 -0.782 2.296 C14 70N 5 70N C15 C6 C 0 1 N N N -0.436 -6.674 -25.298 5.027 -1.979 2.942 C15 70N 6 70N C19 C7 C 0 1 N N N 0.724 -6.832 -23.230 7.192 -3.007 3.284 C19 70N 7 70N C20 C8 C 0 1 Y N N 0.291 -10.129 -26.137 -1.435 -0.516 -1.410 C20 70N 8 70N C21 C9 C 0 1 N N N 1.823 -10.788 -24.304 -3.242 0.537 -0.001 C21 70N 9 70N C24 C10 C 0 1 Y N N 0.499 -10.756 -24.906 -2.771 -0.508 -0.942 C24 70N 10 70N N29 N1 N 0 1 Y N N -1.938 -10.754 -26.001 -1.947 -2.455 -2.678 N29 70N 11 70N C30 C11 C 0 1 Y N N -0.249 -8.934 -28.541 1.168 -0.630 -2.390 C30 70N 12 70N C31 C12 C 0 1 Y N N -1.677 -11.315 -24.868 -3.180 -2.400 -2.210 C31 70N 13 70N C33 C13 C 0 1 N N N 3.851 -12.065 -23.736 -5.480 -0.578 0.261 C33 70N 14 70N C34 C14 C 0 1 N N N 2.153 -13.203 -24.776 -5.091 1.412 1.460 C34 70N 15 70N C35 C15 C 0 1 Y N N 3.393 -14.030 -24.838 -6.486 0.922 1.766 C35 70N 16 70N N1 N2 N 0 1 N N N 0.710 -5.645 -27.240 4.565 -0.823 0.846 N1 70N 17 70N C4 C16 C 0 1 Y N N 3.215 -9.016 -29.096 1.530 2.755 -1.267 C4 70N 18 70N C5 C17 C 0 1 Y N N 4.286 -8.504 -29.787 2.460 3.695 -0.869 C5 70N 19 70N C6 C18 C 0 1 Y N N 4.288 -7.195 -30.171 3.647 3.290 -0.275 C6 70N 20 70N S9 S1 S 0 1 N N N 0.866 -5.731 -28.859 3.312 -0.715 -0.230 S9 70N 21 70N O10 O1 O 0 1 N N N -0.355 -6.195 -29.300 2.172 -1.254 0.426 O10 70N 22 70N O11 O2 O 0 1 N N N 1.399 -4.505 -29.230 3.802 -1.211 -1.468 O11 70N 23 70N F12 F1 F 0 1 N N N 5.338 -9.260 -30.092 2.215 5.010 -1.060 F12 70N 24 70N F13 F2 F 0 1 N N N 5.337 -6.720 -30.839 4.555 4.212 0.113 F13 70N 25 70N N16 N3 N 0 1 N N N 0.634 -6.116 -24.488 6.443 -1.978 2.551 N16 70N 26 70N C17 C19 C 0 1 N N N 1.914 -6.162 -25.184 6.594 -2.150 1.100 C17 70N 27 70N C18 C20 C 0 1 N N N 1.873 -5.292 -26.426 5.953 -0.961 0.378 C18 70N 28 70N N22 N4 N 0 1 N N N 2.528 -11.907 -24.279 -4.482 0.464 0.522 N22 70N 29 70N O23 O3 O 0 1 N N N 2.289 -9.802 -23.850 -2.509 1.459 0.299 O23 70N 30 70N C25 C21 C 0 1 Y N N -0.993 -10.153 -26.670 -1.043 -1.542 -2.311 C25 70N 31 70N C26 C22 C 0 1 Y N N 1.302 -9.491 -26.835 -0.503 0.444 -1.003 C26 70N 32 70N N27 N5 N 0 1 Y N N -0.506 -11.329 -24.338 -3.590 -1.459 -1.367 N27 70N 33 70N C28 C23 C 0 1 Y N N -1.235 -9.542 -27.876 0.277 -1.574 -2.792 C28 70N 34 70N N32 N6 N 0 1 N N N -2.672 -11.929 -24.187 -4.085 -3.365 -2.616 N32 70N 35 70N C36 C24 C 0 1 Y N N 4.395 -13.356 -24.232 -6.713 -0.245 1.063 C36 70N 36 70N C37 C25 C 0 1 Y N N 5.636 -13.901 -24.155 -7.930 -0.895 1.176 C37 70N 37 70N C38 C26 C 0 1 Y N N 5.863 -15.128 -24.694 -8.918 -0.377 1.991 C38 70N 38 70N C39 C27 C 0 1 Y N N 4.864 -15.815 -25.316 -8.692 0.791 2.695 C39 70N 39 70N C40 C28 C 0 1 Y N N 3.633 -15.258 -25.387 -7.477 1.439 2.583 C40 70N 40 70N H1 H1 H 0 1 N N N 3.225 -5.362 -30.169 4.832 1.632 0.377 H1 70N 41 70N H2 H2 H 0 1 N N N -1.075 -4.933 -26.391 3.250 -0.840 2.489 H2 70N 42 70N H3 H3 H 0 1 N N N -1.217 -6.480 -27.294 4.718 0.145 2.711 H3 70N 43 70N H4 H4 H 0 1 N N N -1.379 -6.622 -24.735 4.949 -1.904 4.027 H4 70N 44 70N H5 H5 H 0 1 N N N -0.204 -7.724 -25.528 4.557 -2.903 2.606 H5 70N 45 70N H6 H6 H 0 1 N N N 1.535 -6.405 -22.622 6.769 -3.988 3.067 H6 70N 46 70N H7 H7 H 0 1 N N N -0.228 -6.740 -22.687 8.237 -2.985 2.975 H7 70N 47 70N H8 H8 H 0 1 N N N 0.933 -7.894 -23.427 7.125 -2.812 4.354 H8 70N 48 70N H9 H9 H 0 1 N N N -0.456 -8.474 -29.496 2.181 -0.660 -2.763 H9 70N 49 70N H10 H10 H 0 1 N N N 4.493 -11.236 -24.068 -5.724 -0.598 -0.801 H10 70N 50 70N H11 H11 H 0 1 N N N 3.805 -12.076 -22.637 -5.090 -1.548 0.569 H11 70N 51 70N H12 H12 H 0 1 N N N 1.713 -13.108 -25.780 -5.139 2.402 1.006 H12 70N 52 70N H13 H13 H 0 1 N N N 1.423 -13.669 -24.098 -4.504 1.454 2.377 H13 70N 53 70N H14 H14 H 0 1 N N N 3.226 -10.054 -28.799 0.606 3.070 -1.730 H14 70N 54 70N H16 H16 H 0 1 N N N 2.131 -7.200 -25.476 7.654 -2.201 0.848 H16 70N 55 70N H17 H17 H 0 1 N N N 2.705 -5.797 -24.512 6.103 -3.072 0.790 H17 70N 56 70N H18 H18 H 0 1 N N N 2.790 -5.449 -27.012 5.960 -1.138 -0.698 H18 70N 57 70N H19 H19 H 0 1 N N N 1.804 -4.235 -26.129 6.509 -0.051 0.606 H19 70N 58 70N H20 H20 H 0 1 N N N 2.306 -9.473 -26.438 -0.789 1.223 -0.312 H20 70N 59 70N H21 H21 H 0 1 N N N -2.232 -9.553 -28.291 0.583 -2.348 -3.481 H21 70N 60 70N H22 H22 H 0 1 N N N -3.526 -11.851 -24.701 -3.809 -4.062 -3.231 H22 70N 61 70N H23 H23 H 0 1 N N N -2.444 -12.895 -24.063 -4.997 -3.345 -2.285 H23 70N 62 70N H24 H24 H 0 1 N N N 6.437 -13.364 -23.669 -8.107 -1.807 0.626 H24 70N 63 70N H25 H25 H 0 1 N N N 6.849 -15.564 -24.628 -9.868 -0.885 2.078 H25 70N 64 70N H26 H26 H 0 1 N N N 5.052 -16.788 -25.745 -9.464 1.196 3.332 H26 70N 65 70N H27 H27 H 0 1 N N N 2.833 -15.789 -25.882 -7.300 2.351 3.133 H27 70N 66 # 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 70N F13 C6 SING N N 1 70N C6 C7 DOUB Y N 2 70N C6 C5 SING Y N 3 70N F12 C5 SING N N 4 70N C7 C8 SING Y N 5 70N C5 C4 DOUB Y N 6 70N O10 S9 DOUB N N 7 70N O11 S9 DOUB N N 8 70N C8 S9 SING N N 9 70N C8 C3 DOUB Y N 10 70N C4 C3 SING Y N 11 70N S9 N1 SING N N 12 70N C3 C2 SING N N 13 70N C30 C2 DOUB Y N 14 70N C30 C28 SING Y N 15 70N C2 C26 SING Y N 16 70N C28 C25 DOUB Y N 17 70N N1 C14 SING N N 18 70N N1 C18 SING N N 19 70N C26 C20 DOUB Y N 20 70N C25 C20 SING Y N 21 70N C25 N29 SING Y N 22 70N C14 C15 SING N N 23 70N C18 C17 SING N N 24 70N C20 C24 SING Y N 25 70N N29 C31 DOUB Y N 26 70N C40 C39 DOUB Y N 27 70N C40 C35 SING Y N 28 70N C39 C38 SING Y N 29 70N C15 N16 SING N N 30 70N C17 N16 SING N N 31 70N C24 N27 DOUB Y N 32 70N C24 C21 SING N N 33 70N C31 N27 SING Y N 34 70N C31 N32 SING N N 35 70N C35 C34 SING N N 36 70N C35 C36 DOUB Y N 37 70N C34 N22 SING N N 38 70N C38 C37 DOUB Y N 39 70N N16 C19 SING N N 40 70N C21 N22 SING N N 41 70N C21 O23 DOUB N N 42 70N N22 C33 SING N N 43 70N C36 C37 SING Y N 44 70N C36 C33 SING N N 45 70N C7 H1 SING N N 46 70N C14 H2 SING N N 47 70N C14 H3 SING N N 48 70N C15 H4 SING N N 49 70N C15 H5 SING N N 50 70N C19 H6 SING N N 51 70N C19 H7 SING N N 52 70N C19 H8 SING N N 53 70N C30 H9 SING N N 54 70N C33 H10 SING N N 55 70N C33 H11 SING N N 56 70N C34 H12 SING N N 57 70N C34 H13 SING N N 58 70N C4 H14 SING N N 59 70N C17 H16 SING N N 60 70N C17 H17 SING N N 61 70N C18 H18 SING N N 62 70N C18 H19 SING N N 63 70N C26 H20 SING N N 64 70N C28 H21 SING N N 65 70N N32 H22 SING N N 66 70N N32 H23 SING N N 67 70N C37 H24 SING N N 68 70N C38 H25 SING N N 69 70N C39 H26 SING N N 70 70N C40 H27 SING N N 71 # 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 70N InChI InChI 1.03 "InChI=1S/C28H26F2N6O3S/c1-34-8-10-36(11-9-34)40(38,39)25-14-23(30)22(29)13-20(25)17-6-7-24-21(12-17)26(33-28(31)32-24)27(37)35-15-18-4-2-3-5-19(18)16-35/h2-7,12-14H,8-11,15-16H2,1H3,(H2,31,32,33)" 70N InChIKey InChI 1.03 XRKSHBADVMPKKX-UHFFFAOYSA-N 70N SMILES_CANONICAL CACTVS 3.385 "CN1CCN(CC1)[S](=O)(=O)c2cc(F)c(F)cc2c3ccc4nc(N)nc(C(=O)N5Cc6ccccc6C5)c4c3" 70N SMILES CACTVS 3.385 "CN1CCN(CC1)[S](=O)(=O)c2cc(F)c(F)cc2c3ccc4nc(N)nc(C(=O)N5Cc6ccccc6C5)c4c3" 70N SMILES_CANONICAL "OpenEye OEToolkits" 2.0.5 "CN1CCN(CC1)S(=O)(=O)c2cc(c(cc2c3ccc4c(c3)c(nc(n4)N)C(=O)N5Cc6ccccc6C5)F)F" 70N SMILES "OpenEye OEToolkits" 2.0.5 "CN1CCN(CC1)S(=O)(=O)c2cc(c(cc2c3ccc4c(c3)c(nc(n4)N)C(=O)N5Cc6ccccc6C5)F)F" # 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 70N "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.5 "[2-azanyl-6-[4,5-bis(fluoranyl)-2-(4-methylpiperazin-1-yl)sulfonyl-phenyl]quinazolin-4-yl]-(1,3-dihydroisoindol-2-yl)methanone" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 70N "Create component" 2016-08-08 EBI 70N "Initial release" 2017-11-29 RCSB #