data_70A # _chem_comp.id 70A _chem_comp.name "(2R,15R)-2-[(1-aminoisoquinolin-6-yl)amino]-4,15,17-trimethyl-7-[1-(1H-tetrazol-5-yl)cyclopropyl]-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 "C34 H35 N9 O3" _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 617.700 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 70A _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 5L30 _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 70A C13 C1 C 0 1 N N N 7.480 37.679 24.421 0.740 0.247 0.080 C13 70A 1 70A C18 C2 C 0 1 Y N N 9.594 32.951 27.466 5.144 0.386 1.340 C18 70A 2 70A C17 C3 C 0 1 Y N N 9.418 33.329 28.815 6.246 0.121 0.516 C17 70A 3 70A C16 C4 C 0 1 Y N N 8.755 34.561 29.086 6.072 -0.660 -0.656 C16 70A 4 70A C15 C5 C 0 1 Y N N 8.308 35.361 28.006 4.804 -1.157 -0.975 C15 70A 5 70A C19 C6 C 0 1 Y N N 9.173 33.755 26.454 3.920 -0.111 1.015 C19 70A 6 70A C20 C7 C 0 1 Y N N 8.592 34.961 30.428 7.200 -0.909 -1.465 C20 70A 7 70A C21 C8 C 0 1 Y N N 9.145 34.213 31.426 8.402 -0.394 -1.093 C21 70A 8 70A C23 C9 C 0 1 Y N N 9.927 32.584 29.947 7.536 0.610 0.814 C23 70A 9 70A C11 C10 C 0 1 N N N 0.916 35.291 27.141 -2.424 -6.372 0.180 C11 70A 10 70A C27 C11 C 0 1 Y N N 6.081 39.280 22.133 -2.515 1.636 0.208 C27 70A 11 70A C1 C12 C 0 1 N N R 1.515 35.593 25.758 -2.871 -4.983 -0.281 C1 70A 12 70A C2 C13 C 0 1 N N N 0.781 36.824 25.132 -4.069 -4.538 0.518 C2 70A 13 70A C3 C14 C 0 1 Y N N 3.033 35.796 25.791 -1.743 -4.001 -0.088 C3 70A 14 70A C4 C15 C 0 1 Y N N 3.603 36.575 26.796 -1.435 -3.543 1.180 C4 70A 15 70A C5 C16 C 0 1 Y N N 4.953 36.889 26.776 -0.421 -2.619 1.352 C5 70A 16 70A C6 C17 C 0 1 Y N N 5.774 36.429 25.755 0.282 -2.153 0.259 C6 70A 17 70A C7 C18 C 0 1 Y N N 5.212 35.619 24.772 -0.004 -2.637 -1.004 C7 70A 18 70A C8 C19 C 0 1 Y N N 3.857 35.295 24.768 -1.016 -3.561 -1.178 C8 70A 19 70A C9 C20 C 0 1 N N N 3.337 34.391 23.664 -1.327 -4.089 -2.555 C9 70A 20 70A C10 C21 C 0 1 N N R 7.235 36.846 25.668 1.340 -1.092 0.435 C10 70A 21 70A N12 N1 N 0 1 N N N 8.139 35.713 25.602 2.473 -1.375 -0.449 N12 70A 22 70A C14 C22 C 0 1 Y N N 8.526 34.958 26.705 3.739 -0.878 -0.141 C14 70A 23 70A N22 N2 N 0 1 Y N N 9.816 33.069 31.230 8.544 0.335 0.007 N22 70A 24 70A O24 O1 O 0 1 N N N 7.962 37.138 23.432 1.211 0.922 -0.812 O24 70A 25 70A N25 N3 N 0 1 N N N 7.108 38.975 24.385 -0.348 0.677 0.782 N25 70A 26 70A C26 C23 C 0 1 N N N 7.174 39.676 23.100 -1.031 1.874 0.245 C26 70A 27 70A C28 C24 C 0 1 Y N N 6.221 39.481 20.754 -3.373 2.715 0.339 C28 70A 28 70A C29 C25 C 0 1 Y N N 5.150 39.175 19.921 -4.742 2.534 0.262 C29 70A 29 70A C30 C26 C 0 1 Y N N 3.985 38.618 20.417 -5.259 1.272 0.057 C30 70A 30 70A C31 C27 C 0 1 Y N N 3.831 38.436 21.782 -4.405 0.182 -0.038 C31 70A 31 70A C32 C28 C 0 1 Y N N 4.891 38.748 22.630 -3.033 0.365 0.034 C32 70A 32 70A N33 N4 N 0 1 N N N 2.629 37.884 22.286 -4.959 -1.103 -0.247 N33 70A 33 70A O34 O2 O 0 1 N N N 1.245 36.996 23.771 -4.714 -3.401 -0.098 O34 70A 34 70A C35 C29 C 0 1 N N N 2.223 37.909 23.575 -4.178 -2.176 0.073 C35 70A 35 70A O36 O3 O 0 1 N N N 2.623 38.680 24.421 -3.047 -2.033 0.493 O36 70A 36 70A C37 C30 C 0 1 N N N 6.607 39.737 25.530 -0.811 -0.005 1.993 C37 70A 37 70A N38 N5 N 0 1 N N N 10.474 31.364 29.795 7.744 1.376 1.948 N38 70A 38 70A C39 C31 C 0 1 N N N 7.555 39.947 20.149 -2.811 4.095 0.569 C39 70A 39 70A C40 C32 C 0 1 Y N N 7.928 41.384 20.417 -1.985 4.656 -0.559 C40 70A 40 70A N41 N6 N 0 1 Y N N 9.143 41.914 20.276 -1.814 4.112 -1.778 N41 70A 41 70A N42 N7 N 0 1 Y N N 9.078 43.235 20.546 -1.040 4.902 -2.442 N42 70A 42 70A N43 N8 N 0 1 Y N N 7.845 43.478 20.842 -0.727 5.902 -1.694 N43 70A 43 70A N44 N9 N 0 1 Y N N 7.104 42.340 20.787 -1.297 5.772 -0.545 N44 70A 44 70A C45 C33 C 0 1 N N N 7.997 39.410 18.795 -2.401 4.462 1.996 C45 70A 45 70A C46 C34 C 0 1 N N N 8.690 38.941 20.019 -3.659 5.077 1.380 C46 70A 46 70A H62 H1 H 0 1 N N N 10.070 32.009 27.235 5.267 0.980 2.234 H62 70A 47 70A H61 H2 H 0 1 N N N 7.794 36.291 28.202 4.659 -1.753 -1.864 H61 70A 48 70A H63 H3 H 0 1 N N N 9.345 33.452 25.432 3.074 0.096 1.654 H63 70A 49 70A H64 H4 H 0 1 N N N 8.033 35.854 30.665 7.110 -1.500 -2.365 H64 70A 50 70A H65 H5 H 0 1 N N N 9.035 34.566 32.441 9.267 -0.584 -1.711 H65 70A 51 70A H59 H6 H 0 1 N N N 1.431 34.425 27.583 -2.152 -6.335 1.235 H59 70A 52 70A H57 H7 H 0 1 N N N 1.043 36.166 27.795 -3.240 -7.081 0.040 H57 70A 53 70A H58 H8 H 0 1 N N N -0.155 35.065 27.035 -1.562 -6.690 -0.406 H58 70A 54 70A H47 H9 H 0 1 N N N 1.309 34.727 25.111 -3.146 -5.020 -1.335 H47 70A 55 70A H48 H10 H 0 1 N N N 1.007 37.727 25.718 -4.779 -5.362 0.590 H48 70A 56 70A H49 H11 H 0 1 N N N -0.305 36.648 25.134 -3.747 -4.253 1.519 H49 70A 57 70A H50 H12 H 0 1 N N N 2.984 36.939 27.602 -1.985 -3.907 2.034 H50 70A 58 70A H51 H13 H 0 1 N N N 5.371 37.498 27.564 -0.179 -2.261 2.342 H51 70A 59 70A H52 H14 H 0 1 N N N 5.846 35.230 23.989 0.565 -2.293 -1.855 H52 70A 60 70A H55 H15 H 0 1 N N N 3.416 33.341 23.981 -0.813 -5.038 -2.705 H55 70A 61 70A H54 H16 H 0 1 N N N 2.284 34.633 23.458 -2.402 -4.239 -2.652 H54 70A 62 70A H53 H17 H 0 1 N N N 3.934 34.545 22.753 -0.992 -3.371 -3.303 H53 70A 63 70A H56 H18 H 0 1 N N N 7.477 37.457 26.550 1.676 -1.079 1.472 H56 70A 64 70A H60 H19 H 0 1 N N N 7.717 35.067 24.966 2.342 -1.907 -1.250 H60 70A 65 70A H67 H20 H 0 1 N N N 8.146 39.456 22.634 -0.671 2.076 -0.764 H67 70A 66 70A H66 H21 H 0 1 N N N 7.095 40.757 23.290 -0.817 2.731 0.884 H66 70A 67 70A H68 H22 H 0 1 N N N 5.230 39.377 18.863 -5.406 3.381 0.362 H68 70A 68 70A H69 H23 H 0 1 N N N 3.196 38.325 19.741 -6.327 1.132 -0.030 H69 70A 69 70A H70 H24 H 0 1 N N N 4.790 38.575 23.691 -2.369 -0.483 -0.045 H70 70A 70 70A H71 H25 H 0 1 N N N 2.025 37.434 21.628 -5.855 -1.217 -0.601 H71 70A 71 70A H74 H26 H 0 1 N N N 6.609 39.098 26.425 0.025 -0.527 2.458 H74 70A 72 70A H72 H27 H 0 1 N N N 7.254 40.610 25.701 -1.214 0.729 2.691 H72 70A 73 70A H73 H28 H 0 1 N N N 5.581 40.076 25.324 -1.588 -0.723 1.731 H73 70A 74 70A H76 H29 H 0 1 N N N 10.721 30.995 30.691 7.002 1.578 2.540 H76 70A 75 70A H75 H30 H 0 1 N N N 9.814 30.755 29.355 8.631 1.711 2.151 H75 70A 76 70A H77 H31 H 0 1 N N N 9.968 41.414 20.013 -2.200 3.281 -2.098 H77 70A 77 70A H78 H32 H 0 1 N N N 8.521 40.071 18.088 -2.537 3.706 2.770 H78 70A 78 70A H79 H33 H 0 1 N N N 7.343 38.723 18.239 -1.533 5.109 2.119 H79 70A 79 70A H81 H34 H 0 1 N N N 8.548 37.907 20.367 -3.619 6.129 1.098 H81 70A 80 70A H80 H35 H 0 1 N N N 9.726 39.255 20.216 -4.623 4.725 1.748 H80 70A 81 # 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 70A C45 C46 SING N N 1 70A C45 C39 SING N N 2 70A C29 C30 DOUB Y N 3 70A C29 C28 SING Y N 4 70A C46 C39 SING N N 5 70A C39 C40 SING N N 6 70A C39 C28 SING N N 7 70A N41 C40 SING Y N 8 70A N41 N42 SING Y N 9 70A C40 N44 DOUB Y N 10 70A C30 C31 SING Y N 11 70A N42 N43 DOUB Y N 12 70A C28 C27 DOUB Y N 13 70A N44 N43 SING Y N 14 70A C31 N33 SING N N 15 70A C31 C32 DOUB Y N 16 70A C27 C32 SING Y N 17 70A C27 C26 SING N N 18 70A N33 C35 SING N N 19 70A C26 N25 SING N N 20 70A O24 C13 DOUB N N 21 70A C35 O34 SING N N 22 70A C35 O36 DOUB N N 23 70A C9 C8 SING N N 24 70A O34 C2 SING N N 25 70A N25 C13 SING N N 26 70A N25 C37 SING N N 27 70A C13 C10 SING N N 28 70A C8 C7 DOUB Y N 29 70A C8 C3 SING Y N 30 70A C7 C6 SING Y N 31 70A C2 C1 SING N N 32 70A N12 C10 SING N N 33 70A N12 C14 SING N N 34 70A C10 C6 SING N N 35 70A C6 C5 DOUB Y N 36 70A C1 C3 SING N N 37 70A C1 C11 SING N N 38 70A C3 C4 DOUB Y N 39 70A C19 C14 DOUB Y N 40 70A C19 C18 SING Y N 41 70A C14 C15 SING Y N 42 70A C5 C4 SING Y N 43 70A C18 C17 DOUB Y N 44 70A C15 C16 DOUB Y N 45 70A C17 C16 SING Y N 46 70A C17 C23 SING Y N 47 70A C16 C20 SING Y N 48 70A N38 C23 SING N N 49 70A C23 N22 DOUB Y N 50 70A C20 C21 DOUB Y N 51 70A N22 C21 SING Y N 52 70A C18 H62 SING N N 53 70A C15 H61 SING N N 54 70A C19 H63 SING N N 55 70A C20 H64 SING N N 56 70A C21 H65 SING N N 57 70A C11 H59 SING N N 58 70A C11 H57 SING N N 59 70A C11 H58 SING N N 60 70A C1 H47 SING N N 61 70A C2 H48 SING N N 62 70A C2 H49 SING N N 63 70A C4 H50 SING N N 64 70A C5 H51 SING N N 65 70A C7 H52 SING N N 66 70A C9 H55 SING N N 67 70A C9 H54 SING N N 68 70A C9 H53 SING N N 69 70A C10 H56 SING N N 70 70A N12 H60 SING N N 71 70A C26 H67 SING N N 72 70A C26 H66 SING N N 73 70A C29 H68 SING N N 74 70A C30 H69 SING N N 75 70A C32 H70 SING N N 76 70A N33 H71 SING N N 77 70A C37 H74 SING N N 78 70A C37 H72 SING N N 79 70A C37 H73 SING N N 80 70A N38 H76 SING N N 81 70A N38 H75 SING N N 82 70A N41 H77 SING N N 83 70A C45 H78 SING N N 84 70A C45 H79 SING N N 85 70A C46 H81 SING N N 86 70A C46 H80 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 70A SMILES ACDLabs 12.01 "C2(C(c5ccc(C(C)COC(Nc1ccc(c(c1)CN2C)C4(c3nnnn3)CC4)=O)c(c5)C)Nc6cc7c(cc6)c(ncc7)N)=O" 70A InChI InChI 1.03 ;InChI=1S/C34H35N9O3/c1-19-14-22-4-7-26(19)20(2)18-46-33(45)38-25-6-9-28(34(11-12-34)32-39-41-42-40-32)23(16-25)17-43(3)31(44)29(22)37-24-5-8-27-21(15-24)10-13-36-30(27)35/h4-10,13-16,20,29,37H,11-12,17-18H2,1-3H3,(H2,35,36)(H,38,45)(H,39,40,41,42)/t20-,29+/m0/s1 ; 70A InChIKey InChI 1.03 YSEANFNTDGIIGS-AFJIDDCJSA-N 70A SMILES_CANONICAL CACTVS 3.385 "C[C@H]1COC(=O)Nc2ccc(c(CN(C)C(=O)[C@H](Nc3ccc4c(N)nccc4c3)c5ccc1c(C)c5)c2)C6(CC6)c7[nH]nnn7" 70A SMILES CACTVS 3.385 "C[CH]1COC(=O)Nc2ccc(c(CN(C)C(=O)[CH](Nc3ccc4c(N)nccc4c3)c5ccc1c(C)c5)c2)C6(CC6)c7[nH]nnn7" 70A SMILES_CANONICAL "OpenEye OEToolkits" 2.0.5 "Cc1cc2ccc1[C@H](COC(=O)Nc3ccc(c(c3)CN(C(=O)[C@@H]2Nc4ccc5c(c4)ccnc5N)C)C6(CC6)c7[nH]nnn7)C" 70A SMILES "OpenEye OEToolkits" 2.0.5 "Cc1cc2ccc1C(COC(=O)Nc3ccc(c(c3)CN(C(=O)C2Nc4ccc5c(c4)ccnc5N)C)C6(CC6)c7[nH]nnn7)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 70A "SYSTEMATIC NAME" ACDLabs 12.01 "(2R,15R)-2-[(1-aminoisoquinolin-6-yl)amino]-4,15,17-trimethyl-7-[1-(1H-tetrazol-5-yl)cyclopropyl]-13-oxa-4,11-diazatricyclo[14.2.2.1~6,10~]henicosa-1(18),6(21),7,9,16,19-hexaene-3,12-dione" 70A "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.5 "(2~{R},15~{R})-2-[(1-azanylisoquinolin-6-yl)amino]-4,15,17-trimethyl-7-[1-(1~{H}-1,2,3,4-tetrazol-5-yl)cyclopropyl]-13-oxa-4,11-diazatricyclo[14.2.2.1^{6,10}]henicosa-1(19),6,8,10(21),16(20),17-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 70A "Create component" 2016-08-03 RCSB 70A "Initial release" 2016-09-28 RCSB #