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 
# 
