data_7G6 # _chem_comp.id 7G6 _chem_comp.name "6-cyclopropyl-8-fluoranyl-2-[2-(hydroxymethyl)-3-[1-methyl-5-[[5-(4-methylpiperazin-1-yl)pyridin-2-yl]amino]-6-oxidanylidene-pyridin-3-yl]phenyl]isoquinolin-1-one" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C35 H35 F N6 O3" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2016-10-19 _chem_comp.pdbx_modified_date 2017-05-19 _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 606.689 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 7G6 _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 5P9G _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 7G6 C1 C1 C 0 1 Y N N 21.818 10.677 10.726 -6.848 2.419 -1.055 C1 7G6 1 7G6 C2 C2 C 0 1 Y N N 22.053 12.007 10.369 -6.829 3.136 0.134 C2 7G6 2 7G6 C3 C3 C 0 1 Y N N 22.479 12.270 9.085 -6.110 2.684 1.219 C3 7G6 3 7G6 C7 C4 C 0 1 N N N 23.128 11.568 6.783 -4.612 0.963 2.242 C7 7G6 4 7G6 C8 C5 C 0 1 N N N 23.209 10.561 5.882 -3.945 -0.193 2.094 C8 7G6 5 7G6 C10 C6 C 0 1 N N N 22.701 8.841 7.484 -4.655 -0.495 -0.154 C10 7G6 6 7G6 C11 C7 C 0 1 Y N N 23.115 8.275 5.167 -3.241 -2.102 0.854 C11 7G6 7 7G6 C13 C8 C 0 1 N N N 21.857 13.233 11.283 -7.603 4.424 0.239 C13 7G6 8 7G6 C15 C9 C 0 1 N N N 20.494 13.327 11.984 -7.234 5.551 -0.728 C15 7G6 9 7G6 C16 C10 C 0 1 N N N 21.780 13.065 12.799 -8.542 4.780 -0.915 C16 7G6 10 7G6 C19 C11 C 0 1 Y N N 23.284 6.420 3.090 -1.821 -4.482 0.715 C19 7G6 11 7G6 C20 C12 C 0 1 Y N N 24.421 6.830 3.766 -3.136 -4.486 1.133 C20 7G6 12 7G6 C21 C13 C 0 1 Y N N 24.357 7.745 4.805 -3.847 -3.303 1.204 C21 7G6 13 7G6 C22 C14 C 0 1 N N N 20.620 8.527 4.766 -1.257 -0.788 0.064 C22 7G6 14 7G6 C24 C15 C 0 1 N N N 20.893 6.394 2.578 0.211 -3.275 -0.083 C24 7G6 15 7G6 N26 N1 N 0 1 N N N 18.707 5.517 2.457 1.822 -3.711 -1.759 N26 7G6 16 7G6 C27 C16 C 0 1 N N N 18.844 5.350 1.118 2.813 -3.280 -0.957 C27 7G6 17 7G6 C31 C17 C 0 1 Y N N 21.015 5.665 -1.904 4.340 -1.280 0.797 C31 7G6 18 7G6 C33 C18 C 0 1 Y N N 21.724 5.375 -4.119 6.168 0.071 1.200 C33 7G6 19 7G6 C34 C19 C 0 1 Y N N 22.953 5.959 -3.789 5.910 0.823 0.064 C34 7G6 20 7G6 C35 C20 C 0 1 Y N N 23.212 6.382 -2.475 4.810 0.501 -0.730 C35 7G6 21 7G6 C4 C21 C 0 1 Y N N 22.041 9.635 9.811 -6.151 1.234 -1.175 C4 7G6 22 7G6 C5 C22 C 0 1 Y N N 22.500 9.888 8.506 -5.415 0.756 -0.087 C5 7G6 23 7G6 C6 C23 C 0 1 Y N N 22.691 11.249 8.143 -5.393 1.491 1.121 C6 7G6 24 7G6 N9 N2 N 0 1 N N N 22.993 9.253 6.208 -3.964 -0.905 0.928 N9 7G6 25 7G6 O12 O1 O 0 1 N N N 22.523 7.639 7.757 -4.649 -1.158 -1.176 O12 7G6 26 7G6 F14 F1 F 0 1 N N N 21.821 8.355 10.151 -6.181 0.541 -2.334 F14 7G6 27 7G6 C17 C24 C 0 1 Y N N 21.963 7.898 4.468 -1.919 -2.089 0.438 C17 7G6 28 7G6 C18 C25 C 0 1 Y N N 22.027 6.910 3.428 -1.203 -3.282 0.367 C18 7G6 29 7G6 O23 O2 O 0 1 N N N 19.924 7.890 5.839 -0.648 -0.213 1.222 O23 7G6 30 7G6 C25 C26 C 0 1 N N N 19.710 5.994 3.195 0.532 -3.712 -1.335 C25 7G6 31 7G6 C28 C27 C 0 1 N N N 20.013 5.730 0.440 2.521 -2.810 0.344 C28 7G6 32 7G6 C29 C28 C 0 1 N N N 21.059 6.262 1.152 1.227 -2.812 0.781 C29 7G6 33 7G6 N30 N3 N 0 1 N N N 19.995 5.511 -0.966 3.550 -2.361 1.181 N30 7G6 34 7G6 N32 N4 N 0 1 Y N N 20.762 5.228 -3.190 5.389 -0.942 1.529 N32 7G6 35 7G6 C36 C29 C 0 1 Y N N 22.200 6.219 -1.524 4.020 -0.571 -0.357 C36 7G6 36 7G6 N37 N5 N 0 1 N N N 23.949 6.140 -4.769 6.741 1.897 -0.278 N37 7G6 37 7G6 C38 C30 C 0 1 N N N 25.245 6.597 -4.221 7.827 2.055 0.699 C38 7G6 38 7G6 C39 C31 C 0 1 N N N 26.280 6.642 -5.378 8.755 3.185 0.248 C39 7G6 39 7G6 N40 N6 N 0 1 N N N 25.790 7.413 -6.567 7.983 4.428 0.117 N40 7G6 40 7G6 C41 C32 C 0 1 N N N 24.427 7.065 -7.027 6.897 4.270 -0.860 C41 7G6 41 7G6 C42 C33 C 0 1 N N N 23.510 7.144 -5.781 5.968 3.140 -0.409 C42 7G6 42 7G6 C43 C34 C 0 1 N N N 26.783 7.498 -7.667 8.855 5.554 -0.242 C43 7G6 43 7G6 C44 C35 C 0 1 N N N 17.452 5.075 3.054 2.139 -4.185 -3.108 C44 7G6 44 7G6 O45 O3 O 0 1 N N N 17.904 4.866 0.495 3.966 -3.287 -1.357 O45 7G6 45 7G6 H1 H1 H 0 1 N N N 21.460 10.447 11.719 -7.418 2.791 -1.893 H1 7G6 46 7G6 H2 H2 H 0 1 N N N 22.656 13.295 8.793 -6.102 3.249 2.139 H2 7G6 47 7G6 H3 H3 H 0 1 N N N 23.379 12.581 6.505 -4.574 1.498 3.179 H3 7G6 48 7G6 H4 H4 H 0 1 N N N 23.456 10.803 4.859 -3.373 -0.573 2.927 H4 7G6 49 7G6 H5 H5 H 0 1 N N N 22.281 14.180 10.918 -7.913 4.706 1.245 H5 7G6 50 7G6 H6 H6 H 0 1 N N N 19.980 14.296 12.062 -7.301 6.574 -0.358 H6 7G6 51 7G6 H7 H7 H 0 1 N N N 19.751 12.527 11.854 -6.431 5.360 -1.440 H7 7G6 52 7G6 H8 H8 H 0 1 N N N 21.952 12.078 13.252 -8.600 4.082 -1.751 H8 7G6 53 7G6 H9 H9 H 0 1 N N N 22.181 13.847 13.460 -9.470 5.296 -0.668 H9 7G6 54 7G6 H10 H10 H 0 1 N N N 23.375 5.706 2.285 -1.270 -5.409 0.657 H10 7G6 55 7G6 H11 H11 H 0 1 N N N 25.380 6.427 3.477 -3.613 -5.417 1.402 H11 7G6 56 7G6 H12 H12 H 0 1 N N N 25.254 8.044 5.327 -4.876 -3.311 1.532 H12 7G6 57 7G6 H13 H13 H 0 1 N N N 20.780 9.583 5.031 -0.495 -0.972 -0.693 H13 7G6 58 7G6 H14 H14 H 0 1 N N N 19.997 8.466 3.861 -2.005 -0.101 -0.332 H14 7G6 59 7G6 H15 H15 H 0 1 N N N 21.546 5.039 -5.130 7.018 0.315 1.820 H15 7G6 60 7G6 H16 H16 H 0 1 N N N 24.163 6.819 -2.208 4.586 1.069 -1.620 H16 7G6 61 7G6 H17 H17 H 0 1 N N N 19.092 8.326 5.980 -0.202 0.629 1.055 H17 7G6 62 7G6 H18 H18 H 0 1 N N N 19.605 6.070 4.267 -0.248 -4.062 -1.995 H18 7G6 63 7G6 H19 H19 H 0 1 N N N 21.971 6.570 0.663 0.985 -2.464 1.774 H19 7G6 64 7G6 H20 H20 H 0 1 N N N 19.120 5.200 -1.337 3.713 -2.803 2.029 H20 7G6 65 7G6 H21 H21 H 0 1 N N N 22.356 6.528 -0.501 3.165 -0.853 -0.953 H21 7G6 66 7G6 H22 H22 H 0 1 N N N 25.587 5.897 -3.444 7.406 2.299 1.674 H22 7G6 67 7G6 H23 H23 H 0 1 N N N 25.131 7.601 -3.786 8.392 1.125 0.769 H23 7G6 68 7G6 H24 H24 H 0 1 N N N 26.499 5.611 -5.694 9.545 3.323 0.986 H24 7G6 69 7G6 H25 H25 H 0 1 N N N 27.201 7.116 -5.007 9.198 2.929 -0.715 H25 7G6 70 7G6 H27 H27 H 0 1 N N N 24.090 7.779 -7.793 6.332 5.199 -0.930 H27 7G6 71 7G6 H28 H28 H 0 1 N N N 24.415 6.047 -7.444 7.318 4.026 -1.836 H28 7G6 72 7G6 H29 H29 H 0 1 N N N 23.571 8.152 -5.346 5.178 3.002 -1.147 H29 7G6 73 7G6 H30 H30 H 0 1 N N N 22.472 6.934 -6.077 5.526 3.396 0.554 H30 7G6 74 7G6 H31 H31 H 0 1 N N N 27.768 7.759 -7.253 9.344 5.346 -1.193 H31 7G6 75 7G6 H32 H32 H 0 1 N N N 26.846 6.527 -8.179 8.258 6.462 -0.332 H32 7G6 76 7G6 H33 H33 H 0 1 N N N 26.470 8.271 -8.384 9.609 5.691 0.533 H33 7G6 77 7G6 H34 H34 H 0 1 N N N 17.473 5.267 4.137 2.098 -3.349 -3.806 H34 7G6 78 7G6 H35 H35 H 0 1 N N N 16.616 5.627 2.600 3.140 -4.616 -3.116 H35 7G6 79 7G6 H36 H36 H 0 1 N N N 17.320 3.998 2.875 1.415 -4.944 -3.406 H36 7G6 80 # 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 7G6 C43 N40 SING N N 1 7G6 C41 N40 SING N N 2 7G6 C41 C42 SING N N 3 7G6 N40 C39 SING N N 4 7G6 C42 N37 SING N N 5 7G6 C39 C38 SING N N 6 7G6 N37 C38 SING N N 7 7G6 N37 C34 SING N N 8 7G6 C33 C34 DOUB Y N 9 7G6 C33 N32 SING Y N 10 7G6 C34 C35 SING Y N 11 7G6 N32 C31 DOUB Y N 12 7G6 C35 C36 DOUB Y N 13 7G6 C31 C36 SING Y N 14 7G6 C31 N30 SING N N 15 7G6 N30 C28 SING N N 16 7G6 C28 C27 SING N N 17 7G6 C28 C29 DOUB N N 18 7G6 O45 C27 DOUB N N 19 7G6 C27 N26 SING N N 20 7G6 C29 C24 SING N N 21 7G6 N26 C44 SING N N 22 7G6 N26 C25 SING N N 23 7G6 C24 C25 DOUB N N 24 7G6 C24 C18 SING N N 25 7G6 C19 C18 DOUB Y N 26 7G6 C19 C20 SING Y N 27 7G6 C18 C17 SING Y N 28 7G6 C20 C21 DOUB Y N 29 7G6 C17 C22 SING N N 30 7G6 C17 C11 DOUB Y N 31 7G6 C22 O23 SING N N 32 7G6 C21 C11 SING Y N 33 7G6 C11 N9 SING N N 34 7G6 C8 N9 SING N N 35 7G6 C8 C7 DOUB N N 36 7G6 N9 C10 SING N N 37 7G6 C7 C6 SING N N 38 7G6 C10 O12 DOUB N N 39 7G6 C10 C5 SING N N 40 7G6 C6 C5 DOUB Y N 41 7G6 C6 C3 SING Y N 42 7G6 C5 C4 SING Y N 43 7G6 C3 C2 DOUB Y N 44 7G6 C4 F14 SING N N 45 7G6 C4 C1 DOUB Y N 46 7G6 C2 C1 SING Y N 47 7G6 C2 C13 SING N N 48 7G6 C13 C15 SING N N 49 7G6 C13 C16 SING N N 50 7G6 C15 C16 SING N N 51 7G6 C1 H1 SING N N 52 7G6 C3 H2 SING N N 53 7G6 C7 H3 SING N N 54 7G6 C8 H4 SING N N 55 7G6 C13 H5 SING N N 56 7G6 C15 H6 SING N N 57 7G6 C15 H7 SING N N 58 7G6 C16 H8 SING N N 59 7G6 C16 H9 SING N N 60 7G6 C19 H10 SING N N 61 7G6 C20 H11 SING N N 62 7G6 C21 H12 SING N N 63 7G6 C22 H13 SING N N 64 7G6 C22 H14 SING N N 65 7G6 C33 H15 SING N N 66 7G6 C35 H16 SING N N 67 7G6 O23 H17 SING N N 68 7G6 C25 H18 SING N N 69 7G6 C29 H19 SING N N 70 7G6 N30 H20 SING N N 71 7G6 C36 H21 SING N N 72 7G6 C38 H22 SING N N 73 7G6 C38 H23 SING N N 74 7G6 C39 H24 SING N N 75 7G6 C39 H25 SING N N 76 7G6 C41 H27 SING N N 77 7G6 C41 H28 SING N N 78 7G6 C42 H29 SING N N 79 7G6 C42 H30 SING N N 80 7G6 C43 H31 SING N N 81 7G6 C43 H32 SING N N 82 7G6 C43 H33 SING N N 83 7G6 C44 H34 SING N N 84 7G6 C44 H35 SING N N 85 7G6 C44 H36 SING N N 86 # 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 7G6 InChI InChI 1.03 "InChI=1S/C35H35FN6O3/c1-39-12-14-41(15-13-39)26-8-9-32(37-19-26)38-30-18-25(20-40(2)34(30)44)27-4-3-5-31(28(27)21-43)42-11-10-23-16-24(22-6-7-22)17-29(36)33(23)35(42)45/h3-5,8-11,16-20,22,43H,6-7,12-15,21H2,1-2H3,(H,37,38)" 7G6 InChIKey InChI 1.03 ZTUJNJAKTLHBEX-UHFFFAOYSA-N 7G6 SMILES_CANONICAL CACTVS 3.385 "CN1CCN(CC1)c2ccc(NC3=CC(=CN(C)C3=O)c4cccc(N5C=Cc6cc(cc(F)c6C5=O)C7CC7)c4CO)nc2" 7G6 SMILES CACTVS 3.385 "CN1CCN(CC1)c2ccc(NC3=CC(=CN(C)C3=O)c4cccc(N5C=Cc6cc(cc(F)c6C5=O)C7CC7)c4CO)nc2" 7G6 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "CN1CCN(CC1)c2ccc(nc2)NC3=CC(=CN(C3=O)C)c4cccc(c4CO)N5C=Cc6cc(cc(c6C5=O)F)C7CC7" 7G6 SMILES "OpenEye OEToolkits" 2.0.6 "CN1CCN(CC1)c2ccc(nc2)NC3=CC(=CN(C3=O)C)c4cccc(c4CO)N5C=Cc6cc(cc(c6C5=O)F)C7CC7" # 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 7G6 "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "6-cyclopropyl-8-fluoranyl-2-[2-(hydroxymethyl)-3-[1-methyl-5-[[5-(4-methylpiperazin-1-yl)pyridin-2-yl]amino]-6-oxidanylidene-pyridin-3-yl]phenyl]isoquinolin-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 7G6 "Create component" 2016-10-19 RCSB 7G6 "Initial release" 2017-05-24 RCSB #