data_67O # _chem_comp.id 67O _chem_comp.name "(2R,15R)-2-[(1-aminoisoquinolin-6-yl)amino]-8-fluoro-7-hydroxy-4,15,17-trimethyl-13-oxa-4,11-diazatricyclo[14.2.2.1~6,10~]henicosa-1(18),6(21),7,9,16,19-hexaene-3,12-dione" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C30 H30 F N5 O4" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2016-02-12 _chem_comp.pdbx_modified_date 2016-06-17 _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 543.589 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 67O _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 5I46 _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 67O C13 C1 C 0 1 N N N 7.258 38.131 24.226 -0.615 -0.860 0.817 C13 67O 1 67O C18 C2 C 0 1 Y N N 9.544 33.434 27.239 -5.159 -0.360 1.362 C18 67O 2 67O C17 C3 C 0 1 Y N N 9.321 33.803 28.594 -6.109 -0.211 0.343 C17 67O 3 67O C16 C4 C 0 1 Y N N 8.612 35.013 28.848 -5.701 0.252 -0.934 C16 67O 4 67O C15 C5 C 0 1 Y N N 8.142 35.777 27.752 -4.354 0.556 -1.162 C15 67O 5 67O C19 C6 C 0 1 Y N N 9.111 34.212 26.214 -3.855 -0.054 1.121 C19 67O 6 67O C20 C7 C 0 1 Y N N 8.396 35.416 30.194 -6.681 0.392 -1.938 C20 67O 7 67O C21 C8 C 0 1 Y N N 8.857 34.639 31.218 -7.971 0.078 -1.644 C21 67O 8 67O C23 C9 C 0 1 Y N N 9.774 33.044 29.741 -7.475 -0.510 0.547 C23 67O 9 67O C11 C10 C 0 1 N N N 0.782 35.558 26.889 4.019 4.390 1.621 C11 67O 10 67O C27 C11 C 0 1 Y N N 5.803 39.823 21.994 2.221 -2.625 0.033 C27 67O 11 67O C1 C12 C 0 1 N N R 1.380 35.831 25.503 3.429 4.086 0.242 C1 67O 12 67O C2 C13 C 0 1 N N N 0.600 36.986 24.826 4.486 3.412 -0.634 C2 67O 13 67O C3 C14 C 0 1 Y N N 2.890 36.086 25.534 2.233 3.180 0.360 C3 67O 14 67O C4 C15 C 0 1 Y N N 3.440 36.854 26.560 2.169 2.243 1.377 C4 67O 15 67O C5 C16 C 0 1 Y N N 4.778 37.207 26.545 1.072 1.410 1.490 C5 67O 16 67O C6 C17 C 0 1 Y N N 5.603 36.818 25.500 0.033 1.491 0.576 C6 67O 17 67O C7 C18 C 0 1 Y N N 5.064 36.025 24.492 0.097 2.419 -0.438 C7 67O 18 67O C8 C19 C 0 1 Y N N 3.727 35.635 24.499 1.194 3.261 -0.550 C8 67O 19 67O C9 C20 C 0 1 N N N 3.255 34.673 23.435 1.224 4.252 -1.686 C9 67O 20 67O C10 C21 C 0 1 N N R 7.059 37.267 25.428 -1.133 0.551 0.724 C10 67O 21 67O N12 N1 N 0 1 N N N 7.977 36.148 25.355 -2.100 0.705 -0.355 N12 67O 22 67O C14 C22 C 0 1 Y N N 8.401 35.386 26.450 -3.443 0.399 -0.137 C14 67O 23 67O N22 N2 N 0 1 Y N N 9.533 33.489 31.049 -8.333 -0.354 -0.443 N22 67O 24 67O O24 O1 O 0 1 N N N 7.705 37.621 23.222 -0.828 -1.494 1.843 O24 67O 25 67O N25 N3 N 0 1 N N N 6.856 39.422 24.233 0.072 -1.456 -0.194 N25 67O 26 67O C26 C23 C 0 1 N N N 6.909 40.184 22.959 0.727 -2.735 0.164 C26 67O 27 67O C28 C24 C 0 1 Y N N 5.819 40.304 20.682 2.957 -3.789 -0.157 C28 67O 28 67O C29 C25 C 0 1 Y N N 4.758 39.965 19.848 4.339 -3.735 -0.264 C29 67O 29 67O C30 C26 C 0 1 Y N N 3.680 39.218 20.243 4.987 -2.518 -0.186 C30 67O 30 67O C31 C27 C 0 1 Y N N 3.661 38.750 21.550 4.256 -1.348 -0.019 C31 67O 31 67O C32 C28 C 0 1 Y N N 4.723 39.037 22.404 2.877 -1.411 0.107 C32 67O 32 67O N33 N4 N 0 1 N N N 2.533 38.040 22.037 4.959 -0.126 0.048 N33 67O 33 67O O34 O2 O 0 1 N N N 1.086 37.181 23.471 4.957 2.183 -0.043 O34 67O 34 67O C35 C29 C 0 1 N N N 2.000 38.152 23.277 4.342 1.021 -0.349 C35 67O 35 67O O36 O3 O 0 1 N N N 2.335 38.952 24.118 3.298 1.007 -0.972 O36 67O 36 67O C37 C30 C 0 1 N N N 6.320 40.127 25.395 0.185 -0.919 -1.552 C37 67O 37 67O O38 O4 O 0 1 N N N 6.802 41.150 20.260 2.319 -4.988 -0.238 O38 67O 38 67O F39 F1 F 0 1 N N N 4.830 40.378 18.563 5.049 -4.870 -0.445 F39 67O 39 67O N40 N5 N 0 1 N N N 10.442 31.876 29.595 -7.910 -0.965 1.779 N40 67O 40 67O H56 H1 H 0 1 N N N 10.069 32.516 27.021 -5.461 -0.713 2.337 H56 67O 41 67O H55 H2 H 0 1 N N N 7.574 36.677 27.935 -4.031 0.910 -2.130 H55 67O 42 67O H57 H3 H 0 1 N N N 9.321 33.915 25.197 -3.126 -0.171 1.910 H57 67O 43 67O H58 H4 H 0 1 N N N 7.869 36.334 30.406 -6.411 0.742 -2.924 H58 67O 44 67O H59 H5 H 0 1 N N N 8.666 34.969 32.228 -8.724 0.184 -2.412 H59 67O 45 67O H53 H6 H 0 1 N N N 1.334 34.738 27.372 4.329 3.460 2.096 H53 67O 46 67O H52 H7 H 0 1 N N N 0.859 36.465 27.506 4.882 5.047 1.510 H52 67O 47 67O H51 H8 H 0 1 N N N -0.276 35.275 26.783 3.266 4.880 2.238 H51 67O 48 67O H41 H9 H 0 1 N N N 1.214 34.930 24.894 3.143 5.038 -0.215 H41 67O 49 67O H42 H10 H 0 1 N N N 0.745 37.912 25.403 4.063 3.202 -1.617 H42 67O 50 67O H43 H11 H 0 1 N N N -0.471 36.736 24.797 5.332 4.094 -0.758 H43 67O 51 67O H44 H12 H 0 1 N N N 2.813 37.178 27.378 2.971 2.134 2.091 H44 67O 52 67O H45 H13 H 0 1 N N N 5.185 37.792 27.356 1.024 0.689 2.292 H45 67O 53 67O H46 H14 H 0 1 N N N 5.700 35.703 23.681 -0.700 2.511 -1.162 H46 67O 54 67O H49 H15 H 0 1 N N N 3.405 33.640 23.781 0.759 5.185 -1.367 H49 67O 55 67O H48 H16 H 0 1 N N N 2.186 34.841 23.237 2.257 4.441 -1.976 H48 67O 56 67O H47 H17 H 0 1 N N N 3.830 34.837 22.511 0.676 3.846 -2.537 H47 67O 57 67O H50 H18 H 0 1 N N N 7.281 37.860 26.328 -1.642 0.791 1.675 H50 67O 58 67O H54 H19 H 0 1 N N N 7.554 35.497 24.724 -1.809 1.019 -1.226 H54 67O 59 67O H61 H20 H 0 1 N N N 7.875 39.982 22.473 0.359 -3.516 -0.504 H61 67O 60 67O H60 H21 H 0 1 N N N 6.832 41.256 23.191 0.474 -2.998 1.191 H60 67O 61 67O H62 H22 H 0 1 N N N 2.872 39.000 19.561 6.065 -2.475 -0.259 H62 67O 62 67O H63 H23 H 0 1 N N N 4.711 38.642 23.409 2.316 -0.505 0.284 H63 67O 63 67O H64 H24 H 0 1 N N N 2.092 37.400 21.408 5.880 -0.103 0.375 H64 67O 64 67O H67 H25 H 0 1 N N N 6.334 39.459 26.269 -0.363 0.021 -1.617 H67 67O 65 67O H66 H26 H 0 1 N N N 6.936 41.014 25.602 1.235 -0.745 -1.787 H66 67O 66 67O H65 H27 H 0 1 N N N 5.285 40.439 25.189 -0.233 -1.633 -2.261 H65 67O 67 67O H68 H28 H 0 1 N N N 7.439 41.267 20.955 2.063 -5.237 -1.137 H68 67O 68 67O H70 H29 H 0 1 N N N 10.665 31.504 30.496 -7.277 -1.079 2.505 H70 67O 69 67O H69 H30 H 0 1 N N N 9.869 31.224 29.098 -8.848 -1.170 1.917 H69 67O 70 # 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 67O F39 C29 SING N N 1 67O C29 C30 DOUB Y N 2 67O C29 C28 SING Y N 3 67O C30 C31 SING Y N 4 67O O38 C28 SING N N 5 67O C28 C27 DOUB Y N 6 67O C31 N33 SING N N 7 67O C31 C32 DOUB Y N 8 67O C27 C32 SING Y N 9 67O C27 C26 SING N N 10 67O N33 C35 SING N N 11 67O C26 N25 SING N N 12 67O O24 C13 DOUB N N 13 67O C35 O34 SING N N 14 67O C35 O36 DOUB N N 15 67O C9 C8 SING N N 16 67O O34 C2 SING N N 17 67O C13 N25 SING N N 18 67O C13 C10 SING N N 19 67O N25 C37 SING N N 20 67O C7 C8 DOUB Y N 21 67O C7 C6 SING Y N 22 67O C8 C3 SING Y N 23 67O C2 C1 SING N N 24 67O N12 C10 SING N N 25 67O N12 C14 SING N N 26 67O C10 C6 SING N N 27 67O C6 C5 DOUB Y N 28 67O C1 C3 SING N N 29 67O C1 C11 SING N N 30 67O C3 C4 DOUB Y N 31 67O C19 C14 DOUB Y N 32 67O C19 C18 SING Y N 33 67O C14 C15 SING Y N 34 67O C5 C4 SING Y N 35 67O C18 C17 DOUB Y N 36 67O C15 C16 DOUB Y N 37 67O C17 C16 SING Y N 38 67O C17 C23 SING Y N 39 67O C16 C20 SING Y N 40 67O N40 C23 SING N N 41 67O C23 N22 DOUB Y N 42 67O C20 C21 DOUB Y N 43 67O N22 C21 SING Y N 44 67O C18 H56 SING N N 45 67O C15 H55 SING N N 46 67O C19 H57 SING N N 47 67O C20 H58 SING N N 48 67O C21 H59 SING N N 49 67O C11 H53 SING N N 50 67O C11 H52 SING N N 51 67O C11 H51 SING N N 52 67O C1 H41 SING N N 53 67O C2 H42 SING N N 54 67O C2 H43 SING N N 55 67O C4 H44 SING N N 56 67O C5 H45 SING N N 57 67O C7 H46 SING N N 58 67O C9 H49 SING N N 59 67O C9 H48 SING N N 60 67O C9 H47 SING N N 61 67O C10 H50 SING N N 62 67O N12 H54 SING N N 63 67O C26 H61 SING N N 64 67O C26 H60 SING N N 65 67O C30 H62 SING N N 66 67O C32 H63 SING N N 67 67O N33 H64 SING N N 68 67O C37 H67 SING N N 69 67O C37 H66 SING N N 70 67O C37 H65 SING N N 71 67O O38 H68 SING N N 72 67O N40 H70 SING N N 73 67O N40 H69 SING N N 74 # 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 67O SMILES ACDLabs 12.01 "C3(N(C)Cc1cc(cc(c1O)F)NC(OCC(C)c2ccc(cc2C)C3Nc4cc5c(cc4)c(ncc5)N)=O)=O" 67O InChI InChI 1.03 "InChI=1S/C30H30FN5O4/c1-16-10-19-4-6-23(16)17(2)15-40-30(39)35-22-12-20(27(37)25(31)13-22)14-36(3)29(38)26(19)34-21-5-7-24-18(11-21)8-9-33-28(24)32/h4-13,17,26,34,37H,14-15H2,1-3H3,(H2,32,33)(H,35,39)/t17-,26+/m0/s1" 67O InChIKey InChI 1.03 XABZFDVRWXGDRR-MRDQGFSESA-N 67O SMILES_CANONICAL CACTVS 3.385 "C[C@H]1COC(=O)Nc2cc(F)c(O)c(CN(C)C(=O)[C@H](Nc3ccc4c(N)nccc4c3)c5ccc1c(C)c5)c2" 67O SMILES CACTVS 3.385 "C[CH]1COC(=O)Nc2cc(F)c(O)c(CN(C)C(=O)[CH](Nc3ccc4c(N)nccc4c3)c5ccc1c(C)c5)c2" 67O SMILES_CANONICAL "OpenEye OEToolkits" 2.0.4 "Cc1cc2ccc1[C@H](COC(=O)Nc3cc(c(c(c3)F)O)CN(C(=O)[C@@H]2Nc4ccc5c(c4)ccnc5N)C)C" 67O SMILES "OpenEye OEToolkits" 2.0.4 "Cc1cc2ccc1C(COC(=O)Nc3cc(c(c(c3)F)O)CN(C(=O)C2Nc4ccc5c(c4)ccnc5N)C)C" # 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 67O "SYSTEMATIC NAME" ACDLabs 12.01 "(2R,15R)-2-[(1-aminoisoquinolin-6-yl)amino]-8-fluoro-7-hydroxy-4,15,17-trimethyl-13-oxa-4,11-diazatricyclo[14.2.2.1~6,10~]henicosa-1(18),6(21),7,9,16,19-hexaene-3,12-dione" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 67O "Create component" 2016-02-12 RCSB 67O "Initial release" 2016-06-22 RCSB #