data_70D # _chem_comp.id 70D _chem_comp.name "1-[(2R,15R)-2-[(1-amino-4-fluoroisoquinolin-6-yl)amino]-4,15,17-trimethyl-3,12-dioxo-13-oxa-4,11-diazatricyclo[14.2.2.1~6,10~]henicosa-1(18),6(21),7,9,16,19-hexaen-7-yl]cyclobutane-1-carboxylic acid" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C35 H36 F N5 O5" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2016-08-03 _chem_comp.pdbx_modified_date 2016-09-23 _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 625.689 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 70D _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 5L2Y _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 70D C13 C1 C 0 1 N N N 7.363 38.021 24.309 0.584 0.468 -0.043 C13 70D 1 70D C18 C2 C 0 1 Y N N 9.467 33.260 27.306 4.900 1.069 1.373 C18 70D 2 70D C17 C3 C 0 1 Y N N 9.284 33.621 28.665 6.056 0.789 0.632 C17 70D 3 70D C16 C4 C 0 1 Y N N 8.630 34.865 28.951 5.993 -0.135 -0.442 C16 70D 4 70D C15 C5 C 0 1 Y N N 8.184 35.672 27.874 4.777 -0.756 -0.751 C15 70D 5 70D C19 C6 C 0 1 Y N N 9.032 34.066 26.302 3.729 0.450 1.060 C19 70D 6 70D C20 C7 C 0 1 Y N N 8.480 35.244 30.300 7.174 -0.395 -1.170 C20 70D 7 70D C21 C8 C 0 1 Y N N 9.002 34.402 31.314 8.320 0.247 -0.813 C21 70D 8 70D C23 C9 C 0 1 Y N N 9.761 32.830 29.782 7.295 1.401 0.922 C23 70D 9 70D C11 C10 C 0 1 N N N 0.707 35.670 26.830 -2.097 -6.345 0.678 C11 70D 10 70D C27 C11 C 0 1 Y N N 6.066 39.631 21.961 -2.807 1.538 -0.315 C27 70D 11 70D C1 C12 C 0 1 N N R 1.353 35.955 25.465 -2.641 -5.028 0.118 C1 70D 12 70D C2 C13 C 0 1 N N N 0.614 37.155 24.801 -3.866 -4.603 0.900 C2 70D 13 70D C3 C14 C 0 1 Y N N 2.873 36.157 25.534 -1.587 -3.956 0.234 C3 70D 14 70D C4 C15 C 0 1 Y N N 3.421 36.906 26.575 -1.395 -3.303 1.438 C4 70D 15 70D C5 C16 C 0 1 Y N N 4.773 37.204 26.602 -0.459 -2.289 1.523 C5 70D 16 70D C6 C17 C 0 1 Y N N 5.616 36.773 25.590 0.283 -1.927 0.415 C6 70D 17 70D C7 C18 C 0 1 Y N N 5.075 36.009 24.561 0.119 -2.608 -0.778 C7 70D 18 70D C8 C19 C 0 1 Y N N 3.721 35.682 24.518 -0.816 -3.622 -0.864 C8 70D 19 70D C9 C20 C 0 1 N N N 3.238 34.766 23.404 -0.995 -4.369 -2.161 C9 70D 20 70D C10 C21 C 0 1 N N R 7.084 37.177 25.556 1.251 -0.775 0.497 C10 70D 21 70D N12 N1 N 0 1 N N N 7.967 36.029 25.480 2.443 -1.077 -0.300 N12 70D 22 70D C14 C22 C 0 1 Y N N 8.380 35.270 26.567 3.657 -0.458 -0.002 C14 70D 23 70D N22 N2 N 0 1 Y N N 9.627 33.251 31.062 8.357 1.107 0.197 N22 70D 24 70D O24 O1 O 0 1 N N N 7.863 37.471 23.336 1.092 1.111 -0.937 O24 70D 25 70D N25 N3 N 0 1 N N N 6.994 39.321 24.253 -0.612 0.843 0.502 N25 70D 26 70D C26 C23 C 0 1 N N N 7.138 39.998 22.964 -1.349 1.899 -0.218 C26 70D 27 70D C28 C24 C 0 1 Y N N 6.217 39.863 20.581 -3.738 2.554 -0.492 C28 70D 28 70D C29 C25 C 0 1 Y N N 5.141 39.570 19.744 -5.073 2.251 -0.680 C29 70D 29 70D C30 C26 C 0 1 Y N N 3.962 39.028 20.229 -5.486 0.933 -0.674 C30 70D 30 70D C31 C27 C 0 1 Y N N 3.796 38.831 21.590 -4.570 -0.083 -0.434 C31 70D 31 70D C32 C28 C 0 1 Y N N 4.862 39.105 22.444 -3.232 0.222 -0.253 C32 70D 32 70D N33 N4 N 0 1 N N N 2.562 38.302 22.054 -5.028 -1.419 -0.418 N33 70D 33 70D O34 O2 O 0 1 N N N 1.133 37.369 23.465 -4.632 -3.628 0.152 O34 70D 34 70D C35 C29 C 0 1 N N N 2.112 38.290 23.331 -4.182 -2.356 0.110 C35 70D 35 70D O36 O3 O 0 1 N N N 2.463 39.047 24.205 -3.079 -2.057 0.521 O36 70D 36 70D C37 C30 C 0 1 N N N 6.404 40.097 25.345 -1.132 0.233 1.728 C37 70D 37 70D N38 N5 N 0 1 N N N 10.358 31.636 29.611 7.394 2.309 1.965 N38 70D 38 70D C39 C31 C 0 1 N N N 7.537 40.349 19.944 -3.289 3.992 -0.479 C39 70D 39 70D F40 F1 F 0 1 N N N 7.797 36.377 30.602 7.167 -1.267 -2.202 F40 70D 40 70D C41 C32 C 0 1 N N N 7.932 41.717 20.560 -3.006 4.504 0.910 C41 70D 41 70D C42 C33 C 0 1 N N N 7.764 40.344 18.399 -4.185 4.926 -1.309 C42 70D 42 70D C43 C34 C 0 1 N N N 9.134 39.701 18.622 -2.895 5.624 -1.772 C43 70D 43 70D C44 C35 C 0 1 N N N 8.657 39.264 20.007 -2.170 4.298 -1.488 C44 70D 44 70D O45 O4 O 0 1 N N N 6.974 42.587 20.564 -3.927 4.366 1.877 O45 70D 45 70D O46 O5 O 0 1 N N N 9.050 41.952 20.989 -1.951 5.040 1.153 O46 70D 46 70D H62 H1 H 0 1 N N N 9.960 32.330 27.065 4.939 1.770 2.194 H62 70D 47 70D H61 H2 H 0 1 N N N 7.687 36.609 28.077 4.716 -1.460 -1.567 H61 70D 48 70D H63 H3 H 0 1 N N N 9.195 33.768 25.277 2.841 0.669 1.634 H63 70D 49 70D H64 H4 H 0 1 N N N 8.888 34.708 32.343 9.225 0.050 -1.367 H64 70D 50 70D H58 H5 H 0 1 N N N 1.220 34.824 27.310 -1.830 -6.211 1.726 H58 70D 51 70D H57 H6 H 0 1 N N N 0.793 36.561 27.469 -2.861 -7.118 0.593 H57 70D 52 70D H59 H7 H 0 1 N N N -0.355 35.422 26.688 -1.214 -6.642 0.112 H59 70D 53 70D H47 H8 H 0 1 N N N 1.171 35.076 24.830 -2.915 -5.161 -0.928 H47 70D 54 70D H48 H9 H 0 1 N N N 0.772 38.061 25.404 -4.487 -5.477 1.102 H48 70D 55 70D H49 H10 H 0 1 N N N -0.462 36.936 24.744 -3.555 -4.155 1.844 H49 70D 56 70D H50 H11 H 0 1 N N N 2.782 37.258 27.371 -1.972 -3.584 2.307 H50 70D 57 70D H51 H12 H 0 1 N N N 5.176 37.780 27.422 -0.307 -1.775 2.461 H51 70D 58 70D H52 H13 H 0 1 N N N 5.724 35.659 23.772 0.718 -2.348 -1.638 H52 70D 59 70D H54 H14 H 0 1 N N N 3.325 33.718 23.727 -0.406 -5.286 -2.136 H54 70D 60 70D H53 H15 H 0 1 N N N 2.187 34.992 23.173 -2.048 -4.617 -2.295 H53 70D 61 70D H55 H16 H 0 1 N N N 3.853 34.925 22.506 -0.660 -3.744 -2.989 H55 70D 62 70D H56 H17 H 0 1 N N N 7.315 37.773 26.451 1.538 -0.613 1.537 H56 70D 63 70D H60 H18 H 0 1 N N N 7.516 35.386 24.861 2.387 -1.707 -1.035 H60 70D 64 70D H66 H19 H 0 1 N N N 8.117 39.731 22.539 -0.937 2.007 -1.222 H66 70D 65 70D H65 H20 H 0 1 N N N 7.096 41.084 23.135 -1.245 2.842 0.317 H65 70D 66 70D H67 H21 H 0 1 N N N 5.229 39.772 18.687 -5.792 3.043 -0.831 H67 70D 67 70D H68 H22 H 0 1 N N N 3.171 38.759 19.545 -6.523 0.692 -0.855 H68 70D 68 70D H69 H23 H 0 1 N N N 4.757 38.908 23.501 -2.519 -0.567 -0.064 H69 70D 69 70D H70 H24 H 0 1 N N N 1.962 37.896 21.365 -5.901 -1.661 -0.764 H70 70D 70 70D H73 H25 H 0 1 N N N 6.353 39.476 26.251 -0.300 -0.080 2.359 H73 70D 71 70D H71 H26 H 0 1 N N N 7.025 40.983 25.542 -1.742 0.959 2.265 H71 70D 72 70D H72 H27 H 0 1 N N N 5.390 40.416 25.062 -1.740 -0.635 1.473 H72 70D 73 70D H75 H28 H 0 1 N N N 10.607 31.257 30.502 6.612 2.525 2.497 H75 70D 74 70D H74 H29 H 0 1 N N N 9.729 31.012 29.147 8.246 2.729 2.162 H74 70D 75 70D H76 H30 H 0 1 N N N 7.803 41.345 17.945 -4.719 4.419 -2.112 H76 70D 76 70D H77 H31 H 0 1 N N N 7.055 39.715 17.840 -4.832 5.562 -0.705 H77 70D 77 70D H79 H32 H 0 1 N N N 9.364 38.871 17.937 -2.902 5.901 -2.826 H79 70D 78 70D H78 H33 H 0 1 N N N 9.974 40.411 18.633 -2.582 6.440 -1.121 H78 70D 79 70D H80 H34 H 0 1 N N N 8.283 38.231 20.050 -1.190 4.426 -1.028 H80 70D 80 70D H81 H35 H 0 1 N N N 9.394 39.421 20.809 -2.153 3.618 -2.340 H81 70D 81 70D H82 H36 H 0 1 N N N 7.286 43.400 20.943 -3.700 4.710 2.752 H82 70D 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 70D C42 C43 SING N N 1 70D C42 C39 SING N N 2 70D C43 C44 SING N N 3 70D C29 C30 DOUB Y N 4 70D C29 C28 SING Y N 5 70D C39 C44 SING N N 6 70D C39 C41 SING N N 7 70D C39 C28 SING N N 8 70D C30 C31 SING Y N 9 70D C41 O45 SING N N 10 70D C41 O46 DOUB N N 11 70D C28 C27 DOUB Y N 12 70D C31 N33 SING N N 13 70D C31 C32 DOUB Y N 14 70D C27 C32 SING Y N 15 70D C27 C26 SING N N 16 70D N33 C35 SING N N 17 70D C26 N25 SING N N 18 70D C35 O34 SING N N 19 70D C35 O36 DOUB N N 20 70D O24 C13 DOUB N N 21 70D C9 C8 SING N N 22 70D O34 C2 SING N N 23 70D N25 C13 SING N N 24 70D N25 C37 SING N N 25 70D C13 C10 SING N N 26 70D C8 C7 DOUB Y N 27 70D C8 C3 SING Y N 28 70D C7 C6 SING Y N 29 70D C2 C1 SING N N 30 70D C1 C3 SING N N 31 70D C1 C11 SING N N 32 70D N12 C10 SING N N 33 70D N12 C14 SING N N 34 70D C3 C4 DOUB Y N 35 70D C10 C6 SING N N 36 70D C6 C5 DOUB Y N 37 70D C19 C14 DOUB Y N 38 70D C19 C18 SING Y N 39 70D C14 C15 SING Y N 40 70D C4 C5 SING Y N 41 70D C18 C17 DOUB Y N 42 70D C15 C16 DOUB Y N 43 70D C17 C16 SING Y N 44 70D C17 C23 SING Y N 45 70D C16 C20 SING Y N 46 70D N38 C23 SING N N 47 70D C23 N22 DOUB Y N 48 70D C20 F40 SING N N 49 70D C20 C21 DOUB Y N 50 70D N22 C21 SING Y N 51 70D C18 H62 SING N N 52 70D C15 H61 SING N N 53 70D C19 H63 SING N N 54 70D C21 H64 SING N N 55 70D C11 H58 SING N N 56 70D C11 H57 SING N N 57 70D C11 H59 SING N N 58 70D C1 H47 SING N N 59 70D C2 H48 SING N N 60 70D C2 H49 SING N N 61 70D C4 H50 SING N N 62 70D C5 H51 SING N N 63 70D C7 H52 SING N N 64 70D C9 H54 SING N N 65 70D C9 H53 SING N N 66 70D C9 H55 SING N N 67 70D C10 H56 SING N N 68 70D N12 H60 SING N N 69 70D C26 H66 SING N N 70 70D C26 H65 SING N N 71 70D C29 H67 SING N N 72 70D C30 H68 SING N N 73 70D C32 H69 SING N N 74 70D N33 H70 SING N N 75 70D C37 H73 SING N N 76 70D C37 H71 SING N N 77 70D C37 H72 SING N N 78 70D N38 H75 SING N N 79 70D N38 H74 SING N N 80 70D C42 H76 SING N N 81 70D C42 H77 SING N N 82 70D C43 H79 SING N N 83 70D C43 H78 SING N N 84 70D C44 H80 SING N N 85 70D C44 H81 SING N N 86 70D O45 H82 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 70D SMILES ACDLabs 12.01 "C2(C(c4ccc(C(C)COC(Nc1ccc(c(c1)CN2C)C3(CCC3)C(O)=O)=O)c(c4)C)Nc5cc6c(cc5)c(ncc6F)N)=O" 70D InChI InChI 1.03 ;InChI=1S/C35H36FN5O5/c1-19-13-21-5-8-25(19)20(2)18-46-34(45)40-23-7-10-28(35(33(43)44)11-4-12-35)22(14-23)17-41(3)32(42)30(21)39-24-6-9-26-27(15-24)29(36)16-38-31(26)37/h5-10,13-16,20,30,39H,4,11-12,17-18H2,1-3H3,(H2,37,38)(H,40,45)(H,43,44)/t20-,30+/m0/s1 ; 70D InChIKey InChI 1.03 PROYMPSAMYSXNO-WENCNXQZSA-N 70D SMILES_CANONICAL CACTVS 3.385 "C[C@H]1COC(=O)Nc2ccc(c(CN(C)C(=O)[C@H](Nc3ccc4c(N)ncc(F)c4c3)c5ccc1c(C)c5)c2)C6(CCC6)C(O)=O" 70D SMILES CACTVS 3.385 "C[CH]1COC(=O)Nc2ccc(c(CN(C)C(=O)[CH](Nc3ccc4c(N)ncc(F)c4c3)c5ccc1c(C)c5)c2)C6(CCC6)C(O)=O" 70D SMILES_CANONICAL "OpenEye OEToolkits" 2.0.5 "Cc1cc2ccc1[C@H](COC(=O)Nc3ccc(c(c3)CN(C(=O)[C@@H]2Nc4ccc5c(c4)c(cnc5N)F)C)C6(CCC6)C(=O)O)C" 70D SMILES "OpenEye OEToolkits" 2.0.5 "Cc1cc2ccc1C(COC(=O)Nc3ccc(c(c3)CN(C(=O)C2Nc4ccc5c(c4)c(cnc5N)F)C)C6(CCC6)C(=O)O)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 70D "SYSTEMATIC NAME" ACDLabs 12.01 "1-[(2R,15R)-2-[(1-amino-4-fluoroisoquinolin-6-yl)amino]-4,15,17-trimethyl-3,12-dioxo-13-oxa-4,11-diazatricyclo[14.2.2.1~6,10~]henicosa-1(18),6(21),7,9,16,19-hexaen-7-yl]cyclobutane-1-carboxylic acid" 70D "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.5 "1-[(2~{R},15~{R})-2-[(1-azanyl-4-fluoranyl-isoquinolin-6-yl)amino]-4,15,17-trimethyl-3,12-bis(oxidanylidene)-13-oxa-4,11-diazatricyclo[14.2.2.1^{6,10}]henicosa-1(19),6,8,10(21),16(20),17-hexaen-7-yl]cyclobutane-1-carboxylic acid" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 70D "Create component" 2016-08-03 RCSB 70D "Initial release" 2016-09-28 RCSB #