data_7KR # _chem_comp.id 7KR _chem_comp.name "(11R)-11-[(1-aminoisoquinolin-6-yl)amino]-16-(cyclopropylsulfonyl)-13-methyl-2,13-diazatricyclo[13.3.1.1~6,10~]icosa-1(19),6(20),7,9,15,17-hexaene-3,12-dione" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C31 H31 N5 O4 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2016-11-06 _chem_comp.pdbx_modified_date 2017-01-26 _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 569.674 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 7KR _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 5TQF _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 7KR C13 C1 C 0 1 Y N N 3.605 38.516 21.780 -4.707 -0.154 -0.098 C13 7KR 1 7KR C18 C2 C 0 1 N N N 8.226 39.327 19.709 -1.884 4.218 -1.153 C18 7KR 2 7KR C16 C3 C 0 1 Y N N 5.777 39.973 20.857 -3.266 2.199 0.263 C16 7KR 3 7KR C19 C4 C 0 1 N N N 9.623 39.228 20.152 -1.100 5.526 -1.283 C19 7KR 4 7KR C20 C5 C 0 1 N N N 9.321 39.493 18.743 -2.565 5.465 -1.721 C20 7KR 5 7KR C23 C6 C 0 1 N N N 6.133 39.923 25.637 -0.623 0.110 1.663 C23 7KR 6 7KR C24 C7 C 0 1 N N N 2.571 35.279 24.140 -3.118 -4.233 -0.001 C24 7KR 7 7KR C11 C8 C 0 1 Y N N 4.753 39.620 19.986 -4.609 2.148 0.593 C11 7KR 8 7KR C12 C9 C 0 1 Y N N 3.675 38.889 20.445 -5.330 0.986 0.424 C12 7KR 9 7KR C34 C10 C 0 1 Y N N 8.280 35.564 27.926 4.720 -1.281 -0.877 C34 7KR 10 7KR C27 C11 C 0 1 N N N 1.449 36.294 23.851 -3.488 -2.793 -0.357 C27 7KR 11 7KR C33 C12 C 0 1 Y N N 8.765 34.765 28.986 5.795 -0.422 -0.621 C33 7KR 12 7KR C1 C13 C 0 1 N N R 7.042 37.054 25.722 1.192 -1.769 0.280 C1 7KR 13 7KR C2 C14 C 0 1 Y N N 5.607 36.639 26.017 0.461 -3.076 0.317 C2 7KR 14 7KR C3 C15 C 0 1 Y N N 4.794 36.124 25.006 -0.908 -3.088 0.122 C3 7KR 15 7KR C4 C16 C 0 1 Y N N 3.465 35.777 25.253 -1.617 -4.273 0.185 C4 7KR 16 7KR C5 C17 C 0 1 Y N N 2.964 35.937 26.540 -0.952 -5.461 0.405 C5 7KR 17 7KR C6 C18 C 0 1 Y N N 3.761 36.450 27.551 0.421 -5.456 0.581 C6 7KR 18 7KR C7 C19 C 0 1 Y N N 5.073 36.804 27.289 1.126 -4.265 0.544 C7 7KR 19 7KR C8 C20 C 0 1 N N N 6.795 40.006 23.223 -1.184 1.102 -0.627 C8 7KR 20 7KR N9 N1 N 0 1 N N N 6.732 39.250 24.487 -0.454 0.122 0.208 N9 7KR 21 7KR C10 C21 C 0 1 Y N N 5.730 39.620 22.220 -2.647 1.086 -0.269 C10 7KR 22 7KR C14 C22 C 0 1 Y N N 4.620 38.893 22.653 -3.381 -0.073 -0.470 C14 7KR 23 7KR N15 N2 N 0 1 N N N 2.560 37.683 22.241 -5.486 -1.315 -0.211 N15 7KR 24 7KR S17 S1 S 0 1 N N N 7.186 40.735 20.102 -2.360 3.690 0.515 S17 7KR 25 7KR O21 O1 O 0 1 N N N 7.877 41.558 21.058 -1.217 3.284 1.256 O21 7KR 26 7KR O22 O2 O 0 1 N N N 6.766 41.333 18.863 -3.312 4.588 1.070 O22 7KR 27 7KR C25 C23 C 0 1 N N N 2.049 37.625 23.490 -4.961 -2.550 -0.354 C25 7KR 28 7KR O26 O3 O 0 1 N N N 2.167 38.525 24.320 -5.716 -3.491 -0.481 O26 7KR 29 7KR N28 N3 N 0 1 N N N 7.939 35.925 25.555 2.458 -1.953 -0.444 N28 7KR 30 7KR C29 C24 C 0 1 Y N N 8.433 35.164 26.614 3.534 -1.102 -0.194 C29 7KR 31 7KR C30 C25 C 0 1 Y N N 9.076 33.960 26.327 3.402 -0.076 0.749 C30 7KR 32 7KR C31 C26 C 0 1 Y N N 9.529 33.148 27.324 4.435 0.769 1.014 C31 7KR 33 7KR C32 C27 C 0 1 Y N N 9.397 33.522 28.691 5.654 0.612 0.340 C32 7KR 34 7KR C35 C28 C 0 1 Y N N 9.894 32.751 29.812 6.754 1.463 0.580 C35 7KR 35 7KR N36 N4 N 0 1 Y N N 9.786 33.220 31.110 7.883 1.277 -0.079 N36 7KR 36 7KR C37 C29 C 0 1 Y N N 9.179 34.400 31.324 8.038 0.309 -0.974 C37 7KR 37 7KR C38 C30 C 0 1 Y N N 8.653 35.175 30.340 7.030 -0.548 -1.289 C38 7KR 38 7KR N39 N5 N 0 1 N N N 10.437 31.528 29.649 6.650 2.490 1.502 N39 7KR 39 7KR C40 C31 C 0 1 N N N 7.153 37.966 24.493 0.367 -0.739 -0.445 C40 7KR 40 7KR O41 O4 O 0 1 N N N 7.653 37.468 23.496 0.445 -0.678 -1.662 O41 7KR 41 7KR H53 H1 H 0 1 N N N 7.649 38.392 19.657 -1.642 3.415 -1.850 H53 7KR 42 7KR H54 H2 H 0 1 N N N 10.037 38.254 20.452 -0.870 6.068 -0.366 H54 7KR 43 7KR H55 H3 H 0 1 N N N 10.058 40.020 20.779 -0.342 5.583 -2.065 H55 7KR 44 7KR H57 H4 H 0 1 N N N 9.508 38.718 17.985 -2.771 5.483 -2.791 H57 7KR 45 7KR H56 H5 H 0 1 N N N 9.529 40.484 18.313 -3.299 5.969 -1.092 H56 7KR 46 7KR H59 H6 H 0 1 N N N 6.151 39.250 26.507 -1.389 -0.616 1.934 H59 7KR 47 7KR H58 H7 H 0 1 N N N 6.705 40.834 25.867 0.320 -0.164 2.136 H58 7KR 48 7KR H60 H8 H 0 1 N N N 5.092 40.192 25.403 -0.925 1.101 2.002 H60 7KR 49 7KR H61 H9 H 0 1 N N N 2.123 34.320 24.438 -3.609 -4.526 0.923 H61 7KR 50 7KR H62 H10 H 0 1 N N N 3.172 35.136 23.230 -3.402 -4.901 -0.809 H62 7KR 51 7KR H49 H11 H 0 1 N N N 4.800 39.918 18.949 -5.094 3.033 0.981 H49 7KR 52 7KR H50 H12 H 0 1 N N N 2.885 38.607 19.764 -6.378 0.953 0.684 H50 7KR 53 7KR H68 H13 H 0 1 N N N 7.784 36.498 28.145 4.816 -2.072 -1.607 H68 7KR 54 7KR H63 H14 H 0 1 N N N 0.819 36.408 24.746 -3.034 -2.133 0.391 H63 7KR 55 7KR H64 H15 H 0 1 N N N 0.834 35.931 23.014 -3.083 -2.564 -1.345 H64 7KR 56 7KR H42 H16 H 0 1 N N N 7.392 37.638 26.586 1.421 -1.447 1.293 H42 7KR 57 7KR H43 H17 H 0 1 N N N 5.201 35.992 24.014 -1.409 -2.157 -0.096 H43 7KR 58 7KR H44 H18 H 0 1 N N N 1.943 35.659 26.754 -1.498 -6.393 0.436 H44 7KR 59 7KR H45 H19 H 0 1 N N N 3.358 36.574 28.545 0.943 -6.387 0.747 H45 7KR 60 7KR H46 H20 H 0 1 N N N 5.686 37.212 28.079 2.194 -4.275 0.698 H46 7KR 61 7KR H47 H21 H 0 1 N N N 7.780 39.833 22.765 -0.763 2.092 -0.462 H47 7KR 62 7KR H48 H22 H 0 1 N N N 6.681 41.075 23.454 -1.069 0.833 -1.678 H48 7KR 63 7KR H51 H23 H 0 1 N N N 4.547 38.616 23.694 -2.889 -0.894 -0.968 H51 7KR 64 7KR H52 H24 H 0 1 N N N 2.153 37.067 21.566 -6.457 -1.227 -0.183 H52 7KR 65 7KR H65 H25 H 0 1 N N N 7.459 35.282 24.959 2.545 -2.666 -1.096 H65 7KR 66 7KR H66 H26 H 0 1 N N N 9.217 33.666 25.297 2.466 0.047 1.273 H66 7KR 67 7KR H67 H27 H 0 1 N N N 9.995 32.207 27.073 4.318 1.556 1.744 H67 7KR 68 7KR H69 H28 H 0 1 N N N 9.105 34.754 32.342 8.987 0.210 -1.479 H69 7KR 69 7KR H70 H29 H 0 1 N N N 8.152 36.099 30.587 7.179 -1.322 -2.027 H70 7KR 70 7KR H72 H30 H 0 1 N N N 10.682 31.150 30.542 5.820 2.626 1.985 H72 7KR 71 7KR H71 H31 H 0 1 N N N 9.775 30.926 29.202 7.407 3.074 1.666 H71 7KR 72 # 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 7KR C20 C18 SING N N 1 7KR C20 C19 SING N N 2 7KR O22 S17 DOUB N N 3 7KR C18 S17 SING N N 4 7KR C18 C19 SING N N 5 7KR C11 C12 DOUB Y N 6 7KR C11 C16 SING Y N 7 7KR S17 C16 SING N N 8 7KR S17 O21 DOUB N N 9 7KR C12 C13 SING Y N 10 7KR C16 C10 DOUB Y N 11 7KR C13 N15 SING N N 12 7KR C13 C14 DOUB Y N 13 7KR C10 C14 SING Y N 14 7KR C10 C8 SING N N 15 7KR N15 C25 SING N N 16 7KR C8 N9 SING N N 17 7KR C25 C27 SING N N 18 7KR C25 O26 DOUB N N 19 7KR O41 C40 DOUB N N 20 7KR C27 C24 SING N N 21 7KR C24 C4 SING N N 22 7KR N9 C40 SING N N 23 7KR N9 C23 SING N N 24 7KR C40 C1 SING N N 25 7KR C3 C4 DOUB Y N 26 7KR C3 C2 SING Y N 27 7KR C4 C5 SING Y N 28 7KR N28 C1 SING N N 29 7KR N28 C29 SING N N 30 7KR C1 C2 SING N N 31 7KR C2 C7 DOUB Y N 32 7KR C30 C29 DOUB Y N 33 7KR C30 C31 SING Y N 34 7KR C5 C6 DOUB Y N 35 7KR C29 C34 SING Y N 36 7KR C7 C6 SING Y N 37 7KR C31 C32 DOUB Y N 38 7KR C34 C33 DOUB Y N 39 7KR C32 C33 SING Y N 40 7KR C32 C35 SING Y N 41 7KR C33 C38 SING Y N 42 7KR N39 C35 SING N N 43 7KR C35 N36 DOUB Y N 44 7KR C38 C37 DOUB Y N 45 7KR N36 C37 SING Y N 46 7KR C18 H53 SING N N 47 7KR C19 H54 SING N N 48 7KR C19 H55 SING N N 49 7KR C20 H57 SING N N 50 7KR C20 H56 SING N N 51 7KR C23 H59 SING N N 52 7KR C23 H58 SING N N 53 7KR C23 H60 SING N N 54 7KR C24 H61 SING N N 55 7KR C24 H62 SING N N 56 7KR C11 H49 SING N N 57 7KR C12 H50 SING N N 58 7KR C34 H68 SING N N 59 7KR C27 H63 SING N N 60 7KR C27 H64 SING N N 61 7KR C1 H42 SING N N 62 7KR C3 H43 SING N N 63 7KR C5 H44 SING N N 64 7KR C6 H45 SING N N 65 7KR C7 H46 SING N N 66 7KR C8 H47 SING N N 67 7KR C8 H48 SING N N 68 7KR C14 H51 SING N N 69 7KR N15 H52 SING N N 70 7KR N28 H65 SING N N 71 7KR C30 H66 SING N N 72 7KR C31 H67 SING N N 73 7KR C37 H69 SING N N 74 7KR C38 H70 SING N N 75 7KR N39 H72 SING N N 76 7KR N39 H71 SING N N 77 # 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 7KR SMILES ACDLabs 12.01 "c53NC(CCc6cc(C(Nc2cc1ccnc(c1cc2)N)C(N(C)Cc(c(cc3)S(C4CC4)(=O)=O)c5)=O)ccc6)=O" 7KR InChI InChI 1.03 "InChI=1S/C31H31N5O4S/c1-36-18-22-17-23(7-11-27(22)41(39,40)25-8-9-25)34-28(37)12-5-19-3-2-4-21(15-19)29(31(36)38)35-24-6-10-26-20(16-24)13-14-33-30(26)32/h2-4,6-7,10-11,13-17,25,29,35H,5,8-9,12,18H2,1H3,(H2,32,33)(H,34,37)/t29-/m1/s1" 7KR InChIKey InChI 1.03 LGIRRDHRFMYVGC-GDLZYMKVSA-N 7KR SMILES_CANONICAL CACTVS 3.385 "CN1Cc2cc(NC(=O)CCc3cccc(c3)[C@@H](Nc4ccc5c(N)nccc5c4)C1=O)ccc2[S](=O)(=O)C6CC6" 7KR SMILES CACTVS 3.385 "CN1Cc2cc(NC(=O)CCc3cccc(c3)[CH](Nc4ccc5c(N)nccc5c4)C1=O)ccc2[S](=O)(=O)C6CC6" 7KR SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "CN1Cc2cc(ccc2S(=O)(=O)C3CC3)NC(=O)CCc4cccc(c4)[C@H](C1=O)Nc5ccc6c(c5)ccnc6N" 7KR SMILES "OpenEye OEToolkits" 2.0.6 "CN1Cc2cc(ccc2S(=O)(=O)C3CC3)NC(=O)CCc4cccc(c4)C(C1=O)Nc5ccc6c(c5)ccnc6N" # 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 7KR "SYSTEMATIC NAME" ACDLabs 12.01 "(11R)-11-[(1-aminoisoquinolin-6-yl)amino]-16-(cyclopropylsulfonyl)-13-methyl-2,13-diazatricyclo[13.3.1.1~6,10~]icosa-1(19),6(20),7,9,15,17-hexaene-3,12-dione" 7KR "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "(11~{R})-11-[(1-azanylisoquinolin-6-yl)amino]-16-cyclopropylsulfonyl-13-methyl-2,13-diazatricyclo[13.3.1.1^{6,10}]icosa-1(19),6(20),7,9,15,17-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 7KR "Create component" 2016-11-06 RCSB 7KR "Initial release" 2017-02-01 RCSB #