data_70C # _chem_comp.id 70C _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]cyclohexane-1-carboxylic acid" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C37 H40 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 653.742 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 70C _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 5L2Z _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 70C C13 C1 C 0 1 N N N 7.888 36.347 24.369 -0.512 -0.087 0.894 C13 70C 1 70C C18 C2 C 0 1 Y N N 10.256 31.594 27.176 -5.015 -0.618 1.682 C18 70C 2 70C C17 C3 C 0 1 Y N N 10.173 31.960 28.542 -6.030 -0.663 0.717 C17 70C 3 70C C16 C4 C 0 1 Y N N 9.578 33.221 28.867 -5.806 -0.095 -0.563 C16 70C 4 70C C15 C5 C 0 1 Y N N 9.107 34.051 27.821 -4.574 0.505 -0.849 C15 70C 5 70C C19 C6 C 0 1 Y N N 9.800 32.425 26.200 -3.826 -0.025 1.386 C19 70C 6 70C C20 C7 C 0 1 Y N N 9.498 33.590 30.238 -6.848 -0.156 -1.513 C20 70C 7 70C C21 C8 C 0 1 Y N N 10.026 32.726 31.207 -8.020 -0.756 -1.164 C21 70C 8 70C C23 C9 C 0 1 Y N N 10.692 31.152 29.627 -7.282 -1.261 0.979 C23 70C 9 70C C11 C10 C 0 1 N N N 1.556 34.004 27.508 2.911 6.041 1.593 C11 70C 10 70C C27 C11 C 0 1 Y N N 6.396 37.998 22.187 2.562 -1.227 0.033 C27 70C 11 70C C1 C12 C 0 1 N N R 2.052 34.246 26.071 2.336 5.614 0.241 C1 70C 12 70C C2 C13 C 0 1 N N N 1.223 35.429 25.438 3.470 5.161 -0.683 C2 70C 13 70C C3 C14 C 0 1 Y N N 3.572 34.441 26.001 1.364 4.476 0.409 C3 70C 14 70C C4 C15 C 0 1 Y N N 4.220 35.165 27.002 1.543 3.547 1.418 C4 70C 15 70C C5 C16 C 0 1 Y N N 5.573 35.447 26.915 0.658 2.497 1.567 C5 70C 16 70C C6 C17 C 0 1 Y N N 6.314 35.038 25.817 -0.411 2.355 0.697 C6 70C 17 70C C7 C18 C 0 1 Y N N 5.677 34.286 24.837 -0.597 3.281 -0.304 C7 70C 18 70C C8 C19 C 0 1 Y N N 4.322 33.974 24.908 0.289 4.338 -0.452 C8 70C 19 70C C9 C20 C 0 1 N N N 3.718 33.162 23.786 0.053 5.319 -1.573 C9 70C 20 70C C10 C21 C 0 1 N N R 7.755 35.490 25.617 -1.331 1.176 0.873 C10 70C 21 70C N12 N1 N 0 1 N N N 8.682 34.387 25.453 -2.366 1.133 -0.152 N12 70C 22 70C C14 C22 C 0 1 Y N N 9.203 33.644 26.505 -3.595 0.533 0.124 C14 70C 23 70C N22 N2 N 0 1 Y N N 10.606 31.556 30.920 -8.209 -1.281 0.040 N22 70C 24 70C O24 O1 O 0 1 N N N 8.328 35.828 23.349 -0.511 -0.764 1.914 O24 70C 25 70C N25 N3 N 0 1 N N N 7.510 37.647 24.382 0.219 -0.503 -0.175 N25 70C 26 70C C26 C23 C 0 1 N N N 7.531 38.376 23.115 1.121 -1.650 0.090 C26 70C 27 70C C28 C24 C 0 1 Y N N 6.436 38.213 20.795 3.547 -2.199 -0.060 C28 70C 28 70C C29 C25 C 0 1 Y N N 5.331 37.820 20.043 4.881 -1.841 -0.114 C29 70C 29 70C C30 C26 C 0 1 Y N N 4.226 37.222 20.613 5.243 -0.512 -0.073 C30 70C 30 70C C31 C27 C 0 1 Y N N 4.155 37.067 21.985 4.264 0.474 0.013 C31 70C 31 70C C32 C28 C 0 1 Y N N 5.257 37.425 22.757 2.929 0.106 0.080 C32 70C 32 70C N33 N4 N 0 1 N N N 2.952 36.568 22.542 4.685 1.818 0.055 N33 70C 33 70C O34 O2 O 0 1 N N N 1.616 35.650 24.057 4.208 4.069 -0.090 O34 70C 34 70C C35 C29 C 0 1 N N N 2.604 36.552 23.853 3.839 2.799 -0.371 C35 70C 35 70C O36 O3 O 0 1 N N N 3.063 37.269 24.713 2.821 2.557 -0.990 O36 70C 36 70C C37 C30 C 0 1 N N N 6.989 38.373 25.540 0.152 0.093 -1.512 C37 70C 37 70C N38 N5 N 0 1 N N N 11.302 29.965 29.412 -7.537 -1.827 2.218 N38 70C 38 70C C39 C31 C 0 1 N N N 7.662 38.793 20.062 3.178 -3.660 -0.094 C39 70C 39 70C F40 F1 F 0 1 N N N 8.839 34.707 30.617 -6.685 0.370 -2.747 F40 70C 40 70C C41 C32 C 0 1 N N N 8.084 40.109 20.858 2.221 -3.910 -1.231 C41 70C 41 70C C42 C33 C 0 1 N N N 7.384 39.258 18.612 2.513 -4.049 1.228 C42 70C 42 70C C43 C34 C 0 1 N N N 8.636 39.752 17.907 2.140 -5.532 1.193 C43 70C 43 70C C44 C35 C 0 1 N N N 9.682 38.650 17.827 3.403 -6.372 0.991 C44 70C 44 70C C45 C36 C 0 1 N N N 10.008 38.096 19.207 4.068 -5.982 -0.331 C45 70C 45 70C C46 C37 C 0 1 N N N 8.754 37.692 19.976 4.441 -4.499 -0.296 C46 70C 46 70C O47 O4 O 0 1 N N N 9.322 40.173 21.237 2.589 -3.632 -2.491 O47 70C 47 70C O48 O5 O 0 1 N N N 7.281 40.980 21.153 1.123 -4.362 -1.008 O48 70C 48 70C H64 H1 H 0 1 N N N 10.687 30.642 26.905 -5.177 -1.047 2.660 H64 70C 49 70C H63 H2 H 0 1 N N N 8.669 35.010 28.054 -4.392 0.940 -1.820 H63 70C 50 70C H65 H3 H 0 1 N N N 9.904 32.132 25.166 -3.047 0.007 2.133 H65 70C 51 70C H66 H4 H 0 1 N N N 9.961 33.022 32.244 -8.819 -0.805 -1.889 H66 70C 52 70C H60 H5 H 0 1 N N N 2.128 33.180 27.960 3.626 6.851 1.445 H60 70C 53 70C H59 H6 H 0 1 N N N 1.697 34.918 28.103 2.104 6.383 2.240 H59 70C 54 70C H61 H7 H 0 1 N N N 0.488 33.741 27.488 3.415 5.193 2.058 H61 70C 55 70C H49 H8 H 0 1 N N N 1.812 33.344 25.489 1.839 6.482 -0.200 H49 70C 56 70C H50 H9 H 0 1 N N N 1.404 36.347 26.016 3.056 4.844 -1.640 H50 70C 57 70C H51 H10 H 0 1 N N N 0.152 35.179 25.473 4.148 6.001 -0.854 H51 70C 58 70C H52 H11 H 0 1 N N N 3.658 35.511 27.857 2.381 3.612 2.097 H52 70C 59 70C H53 H12 H 0 1 N N N 6.057 35.992 27.712 0.799 1.780 2.363 H53 70C 60 70C H54 H13 H 0 1 N N N 6.251 33.932 23.994 -1.429 3.206 -0.989 H54 70C 61 70C H55 H14 H 0 1 N N N 3.792 32.091 24.027 -0.584 6.129 -1.219 H55 70C 62 70C H57 H15 H 0 1 N N N 2.660 33.438 23.662 1.008 5.726 -1.906 H57 70C 63 70C H56 H16 H 0 1 N N N 4.262 33.366 22.852 -0.434 4.810 -2.404 H56 70C 64 70C H58 H17 H 0 1 N N N 8.054 36.093 26.487 -1.826 1.278 1.854 H58 70C 65 70C H62 H18 H 0 1 N N N 8.217 33.729 24.861 -2.201 1.521 -1.025 H62 70C 66 70C H68 H19 H 0 1 N N N 8.483 38.164 22.606 0.925 -2.410 -0.669 H68 70C 67 70C H67 H20 H 0 1 N N N 7.462 39.452 23.331 0.901 -2.062 1.074 H67 70C 68 70C H69 H21 H 0 1 N N N 5.340 37.989 18.976 5.640 -2.606 -0.192 H69 70C 69 70C H70 H22 H 0 1 N N N 3.417 36.875 19.988 6.286 -0.232 -0.109 H70 70C 70 70C H71 H23 H 0 1 N N N 5.230 37.255 23.823 2.172 0.868 0.197 H71 70C 71 70C H72 H24 H 0 1 N N N 2.288 36.186 21.899 5.577 2.045 0.386 H72 70C 72 70C H75 H25 H 0 1 N N N 7.024 37.723 26.427 -0.568 0.911 -1.509 H75 70C 73 70C H74 H26 H 0 1 N N N 7.602 39.269 25.717 1.135 0.474 -1.789 H74 70C 74 70C H73 H27 H 0 1 N N N 5.948 38.673 25.347 -0.160 -0.664 -2.231 H73 70C 75 70C H76 H28 H 0 1 N N N 11.595 29.577 30.286 -6.854 -1.812 2.908 H76 70C 76 70C H77 H29 H 0 1 N N N 10.663 29.338 28.967 -8.397 -2.238 2.397 H77 70C 77 70C H78 H30 H 0 1 N N N 6.649 40.076 18.639 3.206 -3.868 2.050 H78 70C 78 70C H79 H31 H 0 1 N N N 6.970 38.412 18.044 1.614 -3.451 1.372 H79 70C 79 70C H80 H32 H 0 1 N N N 9.052 40.604 18.465 1.666 -5.810 2.135 H80 70C 80 70C H81 H33 H 0 1 N N N 8.373 40.074 16.889 1.447 -5.713 0.371 H81 70C 81 70C H83 H34 H 0 1 N N N 9.297 37.836 17.196 4.095 -6.191 1.813 H83 70C 82 70C H82 H35 H 0 1 N N N 10.600 39.059 17.379 3.136 -7.429 0.966 H82 70C 83 70C H84 H36 H 0 1 N N N 10.653 37.212 19.091 4.967 -6.581 -0.475 H84 70C 84 70C H85 H37 H 0 1 N N N 10.543 38.867 19.781 3.375 -6.164 -1.153 H85 70C 85 70C H86 H38 H 0 1 N N N 8.316 36.813 19.480 4.915 -4.222 -1.238 H86 70C 86 70C H87 H39 H 0 1 N N N 9.052 37.424 21.000 5.134 -4.318 0.526 H87 70C 87 70C H1 H40 H 0 1 N N N 9.458 40.965 21.744 1.941 -3.809 -3.187 H1 70C 88 # 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 70C C44 C43 SING N N 1 70C C44 C45 SING N N 2 70C C43 C42 SING N N 3 70C C42 C39 SING N N 4 70C C45 C46 SING N N 5 70C C46 C39 SING N N 6 70C C29 C30 DOUB Y N 7 70C C29 C28 SING Y N 8 70C C39 C28 SING N N 9 70C C39 C41 SING N N 10 70C C30 C31 SING Y N 11 70C C28 C27 DOUB Y N 12 70C C41 O48 DOUB N N 13 70C C41 O47 SING N N 14 70C C31 N33 SING N N 15 70C C31 C32 DOUB Y N 16 70C C27 C32 SING Y N 17 70C C27 C26 SING N N 18 70C N33 C35 SING N N 19 70C C26 N25 SING N N 20 70C O24 C13 DOUB N N 21 70C C9 C8 SING N N 22 70C C35 O34 SING N N 23 70C C35 O36 DOUB N N 24 70C O34 C2 SING N N 25 70C C13 N25 SING N N 26 70C C13 C10 SING N N 27 70C N25 C37 SING N N 28 70C C7 C8 DOUB Y N 29 70C C7 C6 SING Y N 30 70C C8 C3 SING Y N 31 70C C2 C1 SING N N 32 70C N12 C10 SING N N 33 70C N12 C14 SING N N 34 70C C10 C6 SING N N 35 70C C6 C5 DOUB Y N 36 70C C3 C1 SING N N 37 70C C3 C4 DOUB Y N 38 70C C1 C11 SING N N 39 70C C19 C14 DOUB Y N 40 70C C19 C18 SING Y N 41 70C C14 C15 SING Y N 42 70C C5 C4 SING Y N 43 70C C18 C17 DOUB Y N 44 70C C15 C16 DOUB Y N 45 70C C17 C16 SING Y N 46 70C C17 C23 SING Y N 47 70C C16 C20 SING Y N 48 70C N38 C23 SING N N 49 70C C23 N22 DOUB Y N 50 70C C20 F40 SING N N 51 70C C20 C21 DOUB Y N 52 70C N22 C21 SING Y N 53 70C C18 H64 SING N N 54 70C C15 H63 SING N N 55 70C C19 H65 SING N N 56 70C C21 H66 SING N N 57 70C C11 H60 SING N N 58 70C C11 H59 SING N N 59 70C C11 H61 SING N N 60 70C C1 H49 SING N N 61 70C C2 H50 SING N N 62 70C C2 H51 SING N N 63 70C C4 H52 SING N N 64 70C C5 H53 SING N N 65 70C C7 H54 SING N N 66 70C C9 H55 SING N N 67 70C C9 H57 SING N N 68 70C C9 H56 SING N N 69 70C C10 H58 SING N N 70 70C N12 H62 SING N N 71 70C C26 H68 SING N N 72 70C C26 H67 SING N N 73 70C C29 H69 SING N N 74 70C C30 H70 SING N N 75 70C C32 H71 SING N N 76 70C N33 H72 SING N N 77 70C C37 H75 SING N N 78 70C C37 H74 SING N N 79 70C C37 H73 SING N N 80 70C N38 H76 SING N N 81 70C N38 H77 SING N N 82 70C C42 H78 SING N N 83 70C C42 H79 SING N N 84 70C C43 H80 SING N N 85 70C C43 H81 SING N N 86 70C C44 H83 SING N N 87 70C C44 H82 SING N N 88 70C C45 H84 SING N N 89 70C C45 H85 SING N N 90 70C C46 H86 SING N N 91 70C C46 H87 SING N N 92 70C O47 H1 SING N N 93 # 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 70C SMILES ACDLabs 12.01 "C4(N(C)Cc1cc(ccc1C2(C(=O)O)CCCCC2)NC(OCC(C)c3ccc(cc3C)C4Nc5cc6c(cc5)c(ncc6F)N)=O)=O" 70C InChI InChI 1.03 ;InChI=1S/C37H40FN5O5/c1-21-15-23-7-10-27(21)22(2)20-48-36(47)42-25-9-12-30(37(35(45)46)13-5-4-6-14-37)24(16-25)19-43(3)34(44)32(23)41-26-8-11-28-29(17-26)31(38)18-40-33(28)39/h7-12,15-18,22,32,41H,4-6,13-14,19-20H2,1-3H3,(H2,39,40)(H,42,47)(H,45,46)/t22-,32+/m0/s1 ; 70C InChIKey InChI 1.03 ONDHAMRPENUPCS-GHRAFVERSA-N 70C 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(CCCCC6)C(O)=O" 70C 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(CCCCC6)C(O)=O" 70C 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(CCCCC6)C(=O)O)C" 70C SMILES "OpenEye OEToolkits" 2.0.5 "Cc1cc2ccc1C(COC(=O)Nc3ccc(c(c3)CN(C(=O)C2Nc4ccc5c(c4)c(cnc5N)F)C)C6(CCCCC6)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 70C "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]cyclohexane-1-carboxylic acid" 70C "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]cyclohexane-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 70C "Create component" 2016-08-03 RCSB 70C "Initial release" 2016-09-28 RCSB #