data_KNR
# 
_chem_comp.id                                    KNR 
_chem_comp.name                                  "1-[(8~{R},15~{S},18~{S})-18-(4-azanylbutyl)-15-butyl-4,7,14,17,20-pentakis(oxidanylidene)-3,6,13,16,19-pentazabicyclo[20.3.1]hexacosa-1(26),22,24-trien-8-yl]guanidine" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C30 H49 N9 O5" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2022-05-31 
_chem_comp.pdbx_modified_date                    2022-08-22 
_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                        615.767 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     KNR 
_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        7ZYS 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  PDBE 
# 
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 
KNR N1  N1  N 0 1 N N N 8.867  -11.304 4.849  6.463  -4.702 1.161  N1  KNR 1  
KNR C7  C1  C 0 1 N N N 2.305  -15.052 4.205  -2.748 -2.688 0.537  C7  KNR 2  
KNR C8  C2  C 0 1 N N S 1.679  -14.003 3.281  -4.021 -1.890 0.645  C8  KNR 3  
KNR N2  N2  N 0 1 N N N 9.866  -11.162 6.983  5.172  -2.971 2.009  N2  KNR 4  
KNR C9  C3  C 0 1 N N N 1.229  -14.650 1.968  -5.135 -2.599 -0.128 C9  KNR 5  
KNR O1  O1  O 0 1 N N N 10.178 -16.589 2.588  4.927  1.395  1.012  O1  KNR 6  
KNR C1  C4  C 0 1 N N R 7.109  -13.334 5.866  3.260  -3.372 0.009  C1  KNR 7  
KNR C5  C5  C 0 1 N N N 3.852  -15.072 7.147  -0.282 -3.672 -0.465 C5  KNR 8  
KNR C6  C6  C 0 1 N N N 2.658  -15.765 6.524  -1.488 -4.590 -0.264 C6  KNR 9  
KNR N3  N3  N 0 1 N N N 2.028  -14.934 5.504  -2.724 -3.783 -0.272 N3  KNR 10 
KNR C4  C7  C 0 1 N N N 4.919  -14.656 6.148  0.945  -4.291 0.207  C4  KNR 11 
KNR O4  O2  O 0 1 N N N 3.051  -15.921 3.753  -1.760 -2.357 1.157  O4  KNR 12 
KNR C3  C8  C 0 1 N N N 6.064  -13.925 6.814  2.158  -4.152 -0.713 C3  KNR 13 
KNR O3  O3  O 0 1 N N N 1.678  -11.334 4.273  -3.852 0.286  2.152  O3  KNR 14 
KNR C2  C9  C 0 1 N N N 8.984  -11.646 6.182  5.387  -3.969 1.089  C2  KNR 15 
KNR N4  N4  N 0 1 N N N 2.648  -12.949 3.014  -3.808 -0.545 0.076  N4  KNR 16 
KNR N   N5  N 0 1 N N N 8.066  -12.580 6.661  4.469  -4.195 0.091  N   KNR 17 
KNR C   C10 C 0 1 N N N 7.751  -14.455 5.038  3.561  -2.110 -0.757 C   KNR 18 
KNR O   O4  O 0 1 N N N 7.265  -14.805 3.959  3.382  -2.059 -1.956 O   KNR 19 
KNR C10 C11 C 0 1 N N N 0.399  -13.721 1.090  -6.456 -1.856 0.084  C10 KNR 20 
KNR C11 C12 C 0 1 N N N 0.057  -14.364 -0.267 -7.569 -2.566 -0.688 C11 KNR 21 
KNR C12 C13 C 0 1 N N N -0.741 -13.458 -1.177 -8.890 -1.823 -0.477 C12 KNR 22 
KNR C13 C14 C 0 1 N N N 2.536  -11.693 3.467  -3.764 0.490  0.960  C13 KNR 23 
KNR C14 C15 C 0 1 N N S 3.544  -10.680 2.924  -3.604 1.893  0.435  C14 KNR 24 
KNR C15 C16 C 0 1 N N N 2.817  -9.517  2.251  -2.935 1.853  -0.940 C15 KNR 25 
KNR C16 C17 C 0 1 N N N 3.775  -8.383  1.893  -1.492 1.366  -0.791 C16 KNR 26 
KNR C17 C18 C 0 1 N N N 3.102  -7.086  1.471  -0.784 1.447  -2.145 C17 KNR 27 
KNR C18 C19 C 0 1 N N N 2.287  -7.228  0.203  0.659  0.961  -1.995 C18 KNR 28 
KNR C19 C20 C 0 1 N N N 5.793  -11.430 2.280  -1.984 3.630  0.804  C19 KNR 29 
KNR C20 C21 C 0 1 N N N 6.633  -11.882 1.099  -1.085 4.460  1.684  C20 KNR 30 
KNR C21 C22 C 0 1 Y N N 8.123  -11.727 1.292  0.144  4.858  0.907  C21 KNR 31 
KNR C22 C23 C 0 1 Y N N 8.899  -12.826 1.642  1.306  4.120  1.030  C22 KNR 32 
KNR C23 C24 C 0 1 Y N N 10.281 -12.725 1.818  2.434  4.482  0.318  C23 KNR 33 
KNR C24 C25 C 0 1 N N N 11.080 -13.938 2.199  3.699  3.676  0.455  C24 KNR 34 
KNR C25 C26 C 0 1 N N N 10.079 -15.768 3.501  4.309  1.392  -0.032 C25 KNR 35 
KNR C26 C27 C 0 1 N N N 9.442  -16.149 4.827  4.303  0.170  -0.912 C26 KNR 36 
KNR C27 C28 C 0 1 Y N N 10.870 -11.480 1.645  2.400  5.583  -0.517 C27 KNR 37 
KNR C28 C29 C 0 1 Y N N 10.116 -10.371 1.304  1.237  6.321  -0.641 C28 KNR 38 
KNR C29 C30 C 0 1 Y N N 8.747  -10.501 1.125  0.110  5.959  0.072  C29 KNR 39 
KNR N5  N6  N 0 1 N N N 1.803  -5.910  -0.273 1.339  1.039  -3.295 N5  KNR 40 
KNR N6  N7  N 0 1 N N N 4.499  -11.262 1.998  -2.762 2.664  1.377  N6  KNR 41 
KNR N7  N8  N 0 1 N N N 10.544 -14.524 3.419  3.612  2.493  -0.424 N7  KNR 42 
KNR N8  N9  N 0 1 N N N 8.838  -15.039 5.537  4.041  -1.025 -0.080 N8  KNR 43 
KNR O2  O5  O 0 1 N N N 6.265  -11.253 3.404  -2.017 3.817  -0.394 O2  KNR 44 
KNR H1  H1  H 0 1 N N N 9.553  -10.630 4.574  7.111  -4.543 1.865  H1  KNR 45 
KNR H2  H2  H 0 1 N N N 0.798  -13.576 3.782  -4.306 -1.799 1.693  H2  KNR 46 
KNR H3  H3  H 0 1 N N N 9.889  -11.456 7.939  5.820  -2.812 2.713  H3  KNR 47 
KNR H4  H4  H 0 1 N N N 10.529 -10.492 6.650  4.371  -2.426 1.955  H4  KNR 48 
KNR H5  H5  H 0 1 N N N 0.625  -15.538 2.206  -4.891 -2.610 -1.190 H5  KNR 49 
KNR H6  H6  H 0 1 N N N 2.123  -14.955 1.405  -5.232 -3.623 0.234  H6  KNR 50 
KNR H7  H7  H 0 1 N N N 6.596  -12.649 5.175  2.925  -3.116 1.014  H7  KNR 51 
KNR H8  H8  H 0 1 N N N 4.309  -15.759 7.875  -0.091 -3.552 -1.532 H8  KNR 52 
KNR H9  H9  H 0 1 N N N 3.496  -14.171 7.667  -0.489 -2.698 -0.021 H9  KNR 53 
KNR H10 H10 H 0 1 N N N 1.921  -15.984 7.311  -1.527 -5.323 -1.070 H10 KNR 54 
KNR H11 H11 H 0 1 N N N 2.992  -16.706 6.062  -1.397 -5.106 0.692  H11 KNR 55 
KNR H12 H12 H 0 1 N N N 1.360  -14.247 5.791  -3.483 -4.022 -0.827 H12 KNR 56 
KNR H13 H13 H 0 1 N N N 4.464  -13.994 5.397  1.142  -3.776 1.147  H13 KNR 57 
KNR H14 H14 H 0 1 N N N 5.312  -15.556 5.653  0.758  -5.346 0.403  H14 KNR 58 
KNR H15 H15 H 0 1 N N N 6.575  -14.633 7.482  1.869  -3.618 -1.618 H15 KNR 59 
KNR H16 H16 H 0 1 N N N 5.641  -13.101 7.407  2.529  -5.142 -0.978 H16 KNR 60 
KNR H17 H17 H 0 1 N N N 3.447  -13.177 2.458  -3.704 -0.406 -0.878 H17 KNR 61 
KNR H18 H18 H 0 1 N N N 8.065  -12.748 7.647  4.621  -4.899 -0.558 H18 KNR 62 
KNR H19 H19 H 0 1 N N N 0.969  -12.797 0.912  -6.700 -1.845 1.146  H19 KNR 63 
KNR H20 H20 H 0 1 N N N -0.537 -13.479 1.614  -6.358 -0.832 -0.277 H20 KNR 64 
KNR H21 H21 H 0 1 N N N -0.529 -15.277 -0.083 -7.325 -2.577 -1.750 H21 KNR 65 
KNR H22 H22 H 0 1 N N N 0.997  -14.628 -0.774 -7.667 -3.590 -0.327 H22 KNR 66 
KNR H23 H23 H 0 1 N N N -0.949 -13.979 -2.123 -9.684 -2.328 -1.027 H23 KNR 67 
KNR H24 H24 H 0 1 N N N -1.690 -13.192 -0.689 -9.135 -1.812 0.586  H24 KNR 68 
KNR H25 H25 H 0 1 N N N -0.165 -12.543 -1.381 -8.793 -0.799 -0.838 H25 KNR 69 
KNR H26 H26 H 0 1 N N N 4.097  -10.272 3.783  -4.583 2.365  0.351  H26 KNR 70 
KNR H27 H27 H 0 1 N N N 2.049  -9.131  2.938  -3.483 1.172  -1.591 H27 KNR 71 
KNR H28 H28 H 0 1 N N N 2.337  -9.881  1.331  -2.938 2.852  -1.375 H28 KNR 72 
KNR H29 H29 H 0 1 N N N 4.412  -8.723  1.063  -0.970 1.994  -0.069 H29 KNR 73 
KNR H30 H30 H 0 1 N N N 4.400  -8.173  2.773  -1.491 0.333  -0.442 H30 KNR 74 
KNR H31 H31 H 0 1 N N N 3.879  -6.326  1.305  -1.306 0.820  -2.866 H31 KNR 75 
KNR H32 H32 H 0 1 N N N 2.435  -6.757  2.282  -0.785 2.480  -2.494 H32 KNR 76 
KNR H33 H33 H 0 1 N N N 1.422  -7.877  0.403  1.181  1.589  -1.274 H33 KNR 77 
KNR H34 H34 H 0 1 N N N 2.914  -7.683  -0.578 0.660  -0.072 -1.646 H34 KNR 78 
KNR H35 H35 H 0 1 N N N 6.337  -11.290 0.221  -1.617 5.355  2.007  H35 KNR 79 
KNR H36 H36 H 0 1 N N N 6.420  -12.945 0.913  -0.790 3.877  2.556  H36 KNR 80 
KNR H37 H37 H 0 1 N N N 8.420  -13.784 1.782  1.332  3.260  1.683  H37 KNR 81 
KNR H38 H38 H 0 1 N N N 11.029 -14.678 1.387  4.554  4.286  0.162  H38 KNR 82 
KNR H39 H39 H 0 1 N N N 12.128 -13.647 2.364  3.816  3.354  1.490  H39 KNR 83 
KNR H40 H40 H 0 1 N N N 8.662  -16.899 4.632  3.522  0.267  -1.666 H40 KNR 84 
KNR H41 H41 H 0 1 N N N 10.220 -16.587 5.470  5.272  0.068  -1.401 H41 KNR 85 
KNR H42 H42 H 0 1 N N N 11.936 -11.375 1.779  3.281  5.867  -1.074 H42 KNR 86 
KNR H43 H43 H 0 1 N N N 10.591 -9.409  1.178  1.210  7.181  -1.294 H43 KNR 87 
KNR H44 H44 H 0 1 N N N 8.160  -9.636  0.852  -0.798 6.536  -0.023 H44 KNR 88 
KNR H45 H45 H 0 1 N N N 1.269  -6.033  -1.110 2.294  0.722  -3.223 H45 KNR 89 
KNR H46 H46 H 0 1 N N N 1.228  -5.492  0.431  0.837  0.517  -3.998 H46 KNR 90 
KNR H48 H48 H 0 1 N N N 4.169  -11.553 1.100  -2.763 2.496  2.332  H48 KNR 91 
KNR H49 H49 H 0 1 N N N 10.524 -13.959 4.244  3.085  2.500  -1.238 H49 KNR 92 
KNR H50 H50 H 0 1 N N N 9.235  -14.714 6.395  4.197  -1.037 0.878  H50 KNR 93 
# 
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 
KNR C12 C11 SING N N 1  
KNR N5  C18 SING N N 2  
KNR C11 C10 SING N N 3  
KNR C18 C17 SING N N 4  
KNR C10 C9  SING N N 5  
KNR C20 C21 SING N N 6  
KNR C20 C19 SING N N 7  
KNR C29 C21 DOUB Y N 8  
KNR C29 C28 SING Y N 9  
KNR C21 C22 SING Y N 10 
KNR C28 C27 DOUB Y N 11 
KNR C17 C16 SING N N 12 
KNR C22 C23 DOUB Y N 13 
KNR C27 C23 SING Y N 14 
KNR C23 C24 SING N N 15 
KNR C16 C15 SING N N 16 
KNR C9  C8  SING N N 17 
KNR N6  C19 SING N N 18 
KNR N6  C14 SING N N 19 
KNR C24 N7  SING N N 20 
KNR C15 C14 SING N N 21 
KNR C19 O2  DOUB N N 22 
KNR O1  C25 DOUB N N 23 
KNR C14 C13 SING N N 24 
KNR N4  C8  SING N N 25 
KNR N4  C13 SING N N 26 
KNR C8  C7  SING N N 27 
KNR N7  C25 SING N N 28 
KNR C13 O3  DOUB N N 29 
KNR C25 C26 SING N N 30 
KNR O4  C7  DOUB N N 31 
KNR O   C   DOUB N N 32 
KNR C7  N3  SING N N 33 
KNR C26 N8  SING N N 34 
KNR N1  C2  DOUB N N 35 
KNR C   N8  SING N N 36 
KNR C   C1  SING N N 37 
KNR N3  C6  SING N N 38 
KNR C1  N   SING N N 39 
KNR C1  C3  SING N N 40 
KNR C4  C3  SING N N 41 
KNR C4  C5  SING N N 42 
KNR C2  N   SING N N 43 
KNR C2  N2  SING N N 44 
KNR C6  C5  SING N N 45 
KNR N1  H1  SING N N 46 
KNR C8  H2  SING N N 47 
KNR N2  H3  SING N N 48 
KNR N2  H4  SING N N 49 
KNR C9  H5  SING N N 50 
KNR C9  H6  SING N N 51 
KNR C1  H7  SING N N 52 
KNR C5  H8  SING N N 53 
KNR C5  H9  SING N N 54 
KNR C6  H10 SING N N 55 
KNR C6  H11 SING N N 56 
KNR N3  H12 SING N N 57 
KNR C4  H13 SING N N 58 
KNR C4  H14 SING N N 59 
KNR C3  H15 SING N N 60 
KNR C3  H16 SING N N 61 
KNR N4  H17 SING N N 62 
KNR N   H18 SING N N 63 
KNR C10 H19 SING N N 64 
KNR C10 H20 SING N N 65 
KNR C11 H21 SING N N 66 
KNR C11 H22 SING N N 67 
KNR C12 H23 SING N N 68 
KNR C12 H24 SING N N 69 
KNR C12 H25 SING N N 70 
KNR C14 H26 SING N N 71 
KNR C15 H27 SING N N 72 
KNR C15 H28 SING N N 73 
KNR C16 H29 SING N N 74 
KNR C16 H30 SING N N 75 
KNR C17 H31 SING N N 76 
KNR C17 H32 SING N N 77 
KNR C18 H33 SING N N 78 
KNR C18 H34 SING N N 79 
KNR C20 H35 SING N N 80 
KNR C20 H36 SING N N 81 
KNR C22 H37 SING N N 82 
KNR C24 H38 SING N N 83 
KNR C24 H39 SING N N 84 
KNR C26 H40 SING N N 85 
KNR C26 H41 SING N N 86 
KNR C27 H42 SING N N 87 
KNR C28 H43 SING N N 88 
KNR C29 H44 SING N N 89 
KNR N5  H45 SING N N 90 
KNR N5  H46 SING N N 91 
KNR N6  H48 SING N N 92 
KNR N7  H49 SING N N 93 
KNR N8  H50 SING N N 94 
# 
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 
KNR InChI            InChI                1.06  "InChI=1S/C30H49N9O5/c1-2-3-11-22-27(42)34-15-7-5-13-23(39-30(32)33)28(43)36-19-26(41)35-18-21-10-8-9-20(16-21)17-25(40)37-24(29(44)38-22)12-4-6-14-31/h8-10,16,22-24H,2-7,11-15,17-19,31H2,1H3,(H,34,42)(H,35,41)(H,36,43)(H,37,40)(H,38,44)(H4,32,33,39)/t22-,23+,24-/m0/s1" 
KNR InChIKey         InChI                1.06  FYKKPXKNPQGZNM-VXNXHJTFSA-N                                                                                                                                                                                                                                                    
KNR SMILES_CANONICAL CACTVS               3.385 "CCCC[C@@H]1NC(=O)[C@H](CCCCN)NC(=O)Cc2cccc(CNC(=O)CNC(=O)[C@@H](CCCCNC1=O)NC(N)=N)c2"                                                                                                                                                                                         
KNR SMILES           CACTVS               3.385 "CCCC[CH]1NC(=O)[CH](CCCCN)NC(=O)Cc2cccc(CNC(=O)CNC(=O)[CH](CCCCNC1=O)NC(N)=N)c2"                                                                                                                                                                                              
KNR SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "[H]/N=C(\N)/N[C@@H]1CCCCNC(=O)[C@@H](NC(=O)[C@@H](NC(=O)Cc2cccc(c2)CNC(=O)CNC1=O)CCCCN)CCCC"                                                                                                                                                                                  
KNR SMILES           "OpenEye OEToolkits" 2.0.7 "CCCCC1C(=O)NCCCCC(C(=O)NCC(=O)NCc2cccc(c2)CC(=O)NC(C(=O)N1)CCCCN)NC(=N)N"                                                                                                                                                                                                     
# 
_pdbx_chem_comp_identifier.comp_id           KNR 
_pdbx_chem_comp_identifier.type              "SYSTEMATIC NAME" 
_pdbx_chem_comp_identifier.program           "OpenEye OEToolkits" 
_pdbx_chem_comp_identifier.program_version   2.0.7 
_pdbx_chem_comp_identifier.identifier        "1-[(8~{R},15~{S},18~{S})-18-(4-azanylbutyl)-15-butyl-4,7,14,17,20-pentakis(oxidanylidene)-3,6,13,16,19-pentazabicyclo[20.3.1]hexacosa-1(26),22,24-trien-8-yl]guanidine" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
KNR "Create component"  2022-05-31 PDBE 
KNR "Initial release"   2022-07-13 RCSB 
KNR "Modify descriptor" 2022-08-22 RCSB 
# 
