data_CTA
# 
_chem_comp.id                                    CTA 
_chem_comp.name                                  "CYCLOTHEONAMIDE A" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C36 H45 N9 O8" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     1999-07-08 
_chem_comp.pdbx_modified_date                    2008-10-14 
_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                        731.798 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     CTA 
_chem_comp.pdbx_model_coordinates_details        ? 
_chem_comp.pdbx_model_coordinates_missing_flag   N 
_chem_comp.pdbx_ideal_coordinates_details        ? 
_chem_comp.pdbx_ideal_coordinates_missing_flag   N 
_chem_comp.pdbx_model_coordinates_db_code        1TYN 
_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 
CTA C1   C1   C 0 1 N N N 93.175 -10.451 59.003 2.127  -2.523 0.585  C1   CTA 1  
CTA C2   C2   C 0 1 N N N 91.984 -11.302 58.938 2.248  -1.830 -0.712 C2   CTA 2  
CTA C3   C3   C 0 1 N N N 91.730 -12.137 59.949 1.825  -2.442 -1.812 C3   CTA 3  
CTA C4   C4   C 0 1 N N S 90.458 -12.923 60.065 1.900  -1.820 -3.179 C4   CTA 4  
CTA N5   N5   N 0 1 N N N 90.039 -13.362 58.739 0.634  -1.119 -3.469 N5   CTA 5  
CTA C6   C6   C 0 1 N N N 88.880 -12.978 58.224 0.039  -0.418 -2.475 C6   CTA 6  
CTA C7   C7   C 0 1 N N R 88.613 -13.361 56.771 -1.450 -0.163 -2.542 C7   CTA 7  
CTA N8   N8   N 0 1 N N N 88.371 -12.130 56.028 -1.898 0.221  -1.180 N8   CTA 8  
CTA C9   C9   C 0 1 N N N 88.888 -11.911 54.827 -3.070 0.911  -1.111 C9   CTA 9  
CTA C10  C10  C 0 1 N N N 88.343 -10.610 54.194 -3.489 1.579  0.153  C10  CTA 10 
CTA C11  C11  C 0 1 N N S 89.330 -9.449  54.420 -2.549 1.832  1.294  C11  CTA 11 
CTA N12  N12  N 0 1 N N N 90.651 -9.772  53.905 -2.278 0.583  2.031  N12  CTA 12 
CTA C13  C13  C 0 1 N N N 91.658 -10.095 54.708 -2.093 0.718  3.376  C13  CTA 13 
CTA C14  C14  C 0 1 N N S 93.000 -10.332 54.028 -1.876 -0.500 4.233  C14  CTA 14 
CTA C15  C15  C 0 1 N N N 93.237 -11.809 53.778 -2.413 -0.229 5.660  C15  CTA 15 
CTA C16  C16  C 0 1 N N N 94.231 -12.297 54.782 -1.149 -0.306 6.561  C16  CTA 16 
CTA C17  C17  C 0 1 N N N 95.089 -11.101 55.133 -0.040 0.113  5.543  C17  CTA 17 
CTA N18  N18  N 0 1 N N N 94.121 -9.970  54.906 -0.427 -0.758 4.393  N18  CTA 18 
CTA C19  C19  C 0 1 N N N 94.229 -8.745  55.441 0.344  -1.592 3.684  C19  CTA 19 
CTA C20  C20  C 0 1 N N S 95.184 -8.584  56.617 1.791  -1.808 4.043  C20  CTA 20 
CTA C21  C21  C 0 1 N N N 94.392 -8.597  57.929 2.470  -2.654 2.963  C21  CTA 21 
CTA N22  N22  N 0 1 N N N 93.433 -9.697  57.945 2.549  -1.870 1.710  N22  CTA 22 
CTA O23  O23  O 0 1 N N N 93.885 -10.457 60.004 1.674  -3.646 0.646  O23  CTA 23 
CTA C24  C24  C 0 1 N N N 90.648 -14.127 60.998 3.089  -0.871 -3.298 C24  CTA 24 
CTA C25  C25  C 0 1 Y N N 91.649 -15.124 60.461 3.119  -0.275 -4.682 C25  CTA 25 
CTA C26  C26  C 0 1 Y N N 91.211 -16.137 59.630 2.446  0.903  -4.941 C26  CTA 26 
CTA C27  C27  C 0 1 Y N N 92.109 -17.040 59.099 2.472  1.451  -6.209 C27  CTA 27 
CTA C28  C28  C 0 1 Y N N 93.446 -16.913 59.413 3.174  0.816  -7.223 C28  CTA 28 
CTA C29  C29  C 0 1 Y N N 93.896 -15.905 60.247 3.849  -0.366 -6.961 C29  CTA 29 
CTA C30  C30  C 0 1 Y N N 92.989 -15.005 60.775 3.824  -0.907 -5.690 C30  CTA 30 
CTA O31  O31  O 0 1 N N N 94.298 -17.762 58.910 3.201  1.353  -8.472 O31  CTA 31 
CTA O32  O32  O 0 1 N N N 88.064 -12.303 58.851 0.660  -0.003 -1.523 O32  CTA 32 
CTA C33  C33  C 0 1 N N N 87.378 -14.259 56.685 -2.166 -1.440 -2.985 C33  CTA 33 
CTA C34  C34  C 0 1 Y N N 87.616 -15.644 57.253 -3.650 -1.187 -3.051 C34  CTA 34 
CTA C35  C35  C 0 1 Y N N 88.452 -16.530 56.590 -4.223 -0.734 -4.225 C35  CTA 35 
CTA C36  C36  C 0 1 Y N N 88.649 -17.805 57.101 -5.584 -0.502 -4.286 C36  CTA 36 
CTA C37  C37  C 0 1 Y N N 88.009 -18.191 58.268 -6.373 -0.722 -3.173 C37  CTA 37 
CTA C38  C38  C 0 1 Y N N 87.175 -17.302 58.927 -5.801 -1.175 -1.999 C38  CTA 38 
CTA C39  C39  C 0 1 Y N N 86.976 -16.028 58.422 -4.440 -1.412 -1.939 C39  CTA 39 
CTA O40  O40  O 0 1 N N N 89.714 -12.652 54.299 -3.779 1.020  -2.101 O40  CTA 40 
CTA O41  O41  O 0 1 N N N 87.017 -10.330 54.518 -4.651 1.927  0.262  O41  CTA 41 
CTA C42  C42  C 0 1 N N N 88.883 -8.105  53.836 -1.246 2.453  0.792  C42  CTA 42 
CTA C43  C43  C 0 1 N N N 89.642 -6.941  54.441 -0.324 2.735  1.980  C43  CTA 43 
CTA C44  C44  C 0 1 N N N 89.355 -5.620  53.761 0.980  3.356  1.477  C44  CTA 44 
CTA N45  N45  N 0 1 N N N 90.025 -4.532  54.470 1.863  3.625  2.615  N45  CTA 45 
CTA C46  C46  C 0 1 N N N 90.050 -3.270  54.066 3.100  4.187  2.407  C46  CTA 46 
CTA N47  N47  N 0 1 N N N 89.422 -2.919  52.949 3.929  4.440  3.474  N47  CTA 47 
CTA N48  N48  N 0 1 N N N 90.692 -2.358  54.789 3.488  4.480  1.197  N48  CTA 48 
CTA O49  O49  O 0 1 N N N 91.541 -10.206 55.936 -2.111 1.823  3.884  O49  CTA 49 
CTA O50  O50  O 0 1 N N N 93.566 -7.783  55.024 -0.132 -2.190 2.741  O50  CTA 50 
CTA N51  N51  N 0 1 N N N 95.912 -7.331  56.467 1.876  -2.513 5.326  N51  CTA 51 
CTA C52  C52  C 0 1 N N N 96.957 -7.018  57.229 2.931  -2.307 6.139  C52  CTA 52 
CTA O53  O53  O 0 1 N N N 97.375 -7.731  58.150 3.810  -1.539 5.810  O53  CTA 53 
CTA H2   H2   H 0 1 N N N 91.259 -11.314 58.106 2.677  -0.842 -0.739 H2   CTA 54 
CTA H3   H3   H 0 1 N N N 92.557 -12.176 60.676 1.408  -3.441 -1.717 H3   CTA 55 
CTA H4   H4   H 0 1 N N N 89.665 -12.273 60.503 2.023  -2.625 -3.918 H4   CTA 56 
CTA H5   H5   H 0 1 N N N 90.589 -13.973 58.136 0.242  -1.155 -4.363 H5   CTA 57 
CTA H7   H7   H 0 1 N N N 89.484 -13.915 56.349 -1.652 0.642  -3.245 H7   CTA 58 
CTA H8   H8   H 0 1 N N N 87.795 -11.362 56.375 -1.388 -0.027 -0.391 H8   CTA 59 
CTA H11  H11  H 0 1 N N N 89.360 -9.325  55.527 -3.027 2.544  1.983  H11  CTA 60 
CTA H12  H12  H 0 1 N N N 90.887 -9.772  52.912 -2.232 -0.280 1.595  H12  CTA 61 
CTA H14  H14  H 0 1 N N N 92.959 -9.724  53.093 -2.369 -1.366 3.809  H14  CTA 62 
CTA H151 1H15 H 0 0 N N N 92.293 -12.403 53.782 -2.865 0.758  5.720  H151 CTA 63 
CTA H152 2H15 H 0 0 N N N 93.544 -12.023 52.728 -3.128 -0.999 5.946  H152 CTA 64 
CTA H161 1H16 H 0 0 N N N 93.764 -12.785 55.668 -1.210 0.404  7.383  H161 CTA 65 
CTA H162 2H16 H 0 0 N N N 94.817 -13.179 54.434 -0.985 -1.319 6.921  H162 CTA 66 
CTA H171 1H17 H 0 0 N N N 95.560 -11.131 56.143 -0.125 1.166  5.287  H171 CTA 67 
CTA H172 2H17 H 0 0 N N N 96.052 -11.024 54.576 0.948  -0.129 5.919  H172 CTA 68 
CTA H20  H20  H 0 1 N N N 95.912 -9.427  56.638 2.298  -0.847 4.120  H20  CTA 69 
CTA H211 1H21 H 0 0 N N N 95.065 -8.624  58.817 3.479  -2.915 3.293  H211 CTA 70 
CTA H212 2H21 H 0 0 N N N 93.898 -7.616  58.122 1.900  -3.569 2.803  H212 CTA 71 
CTA H22  H22  H 0 1 N N N 92.884 -9.967  57.129 2.879  -0.956 1.682  H22  CTA 72 
CTA H241 1H24 H 0 0 N N N 90.922 -13.797 62.027 2.992  -0.073 -2.562 H241 CTA 73 
CTA H242 2H24 H 0 0 N N N 89.672 -14.618 61.221 4.012  -1.421 -3.119 H242 CTA 74 
CTA H26  H26  H 0 1 N N N 90.138 -16.225 59.389 1.899  1.397  -4.152 H26  CTA 75 
CTA H27  H27  H 0 1 N N N 91.763 -17.849 58.434 1.945  2.372  -6.411 H27  CTA 76 
CTA H29  H29  H 0 1 N N N 94.968 -15.819 60.488 4.396  -0.863 -7.749 H29  CTA 77 
CTA H30  H30  H 0 1 N N N 93.332 -14.197 61.442 4.350  -1.828 -5.485 H30  CTA 78 
CTA H31  H31  H 0 1 N N N 95.218 -17.674 59.126 3.965  1.945  -8.505 H31  CTA 79 
CTA H331 1H33 H 0 0 N N N 86.498 -13.774 57.169 -1.804 -1.737 -3.969 H331 CTA 80 
CTA H332 2H33 H 0 0 N N N 86.999 -14.317 55.637 -1.965 -2.236 -2.268 H332 CTA 81 
CTA H35  H35  H 0 1 N N N 88.958 -16.221 55.659 -3.606 -0.562 -5.095 H35  CTA 82 
CTA H36  H36  H 0 1 N N N 89.315 -18.512 56.579 -6.031 -0.148 -5.203 H36  CTA 83 
CTA H37  H37  H 0 1 N N N 88.163 -19.205 58.672 -7.436 -0.540 -3.220 H37  CTA 84 
CTA H38  H38  H 0 1 N N N 86.667 -17.609 59.856 -6.417 -1.347 -1.129 H38  CTA 85 
CTA H39  H39  H 0 1 N N N 86.311 -15.322 58.948 -3.993 -1.766 -1.022 H39  CTA 86 
CTA H421 1H42 H 0 0 N N N 88.958 -8.102  52.723 -1.464 3.386  0.273  H421 CTA 87 
CTA H422 2H42 H 0 0 N N N 87.781 -7.966  53.938 -0.755 1.762  0.107  H422 CTA 88 
CTA H431 1H43 H 0 0 N N N 89.451 -6.871  55.537 -0.105 1.801  2.500  H431 CTA 89 
CTA H432 2H43 H 0 0 N N N 90.737 -7.148  54.456 -0.815 3.425  2.665  H432 CTA 90 
CTA H441 1H44 H 0 0 N N N 89.624 -5.640  52.679 0.761  4.289  0.958  H441 CTA 91 
CTA H442 2H44 H 0 0 N N N 88.260 -5.435  53.653 1.471  2.665  0.792  H442 CTA 92 
CTA H45  H45  H 0 1 N N N 90.994 -4.818  54.602 1.574  3.407  3.515  H45  CTA 93 
CTA H471 1H47 H 0 0 N N N 89.441 -1.947  52.638 4.802  4.837  3.328  H471 CTA 94 
CTA H472 2H47 H 0 0 N N N 88.448 -3.216  53.018 3.638  4.226  4.375  H472 CTA 95 
CTA H48  H48  H 0 1 N N N 91.544 -2.434  54.234 2.903  4.302  0.444  H48  CTA 96 
CTA H51  H51  H 0 1 N N N 95.672 -6.619  55.776 1.173  -3.127 5.589  H51  CTA 97 
CTA H52  H52  H 0 1 N N N 97.527 -6.085  57.084 2.994  -2.826 7.084  H52  CTA 98 
# 
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 
CTA C1  C2   SING N N 1   
CTA C1  N22  SING N N 2   
CTA C1  O23  DOUB N N 3   
CTA C2  C3   DOUB N E 4   
CTA C2  H2   SING N N 5   
CTA C3  C4   SING N N 6   
CTA C3  H3   SING N N 7   
CTA C4  N5   SING N N 8   
CTA C4  C24  SING N N 9   
CTA C4  H4   SING N N 10  
CTA N5  C6   SING N N 11  
CTA N5  H5   SING N N 12  
CTA C6  C7   SING N N 13  
CTA C6  O32  DOUB N N 14  
CTA C7  N8   SING N N 15  
CTA C7  C33  SING N N 16  
CTA C7  H7   SING N N 17  
CTA N8  C9   SING N N 18  
CTA N8  H8   SING N N 19  
CTA C9  C10  SING N N 20  
CTA C9  O40  DOUB N N 21  
CTA C10 C11  SING N N 22  
CTA C10 O41  DOUB N N 23  
CTA C11 N12  SING N N 24  
CTA C11 C42  SING N N 25  
CTA C11 H11  SING N N 26  
CTA N12 C13  SING N N 27  
CTA N12 H12  SING N N 28  
CTA C13 C14  SING N N 29  
CTA C13 O49  DOUB N N 30  
CTA C14 C15  SING N N 31  
CTA C14 N18  SING N N 32  
CTA C14 H14  SING N N 33  
CTA C15 C16  SING N N 34  
CTA C15 H151 SING N N 35  
CTA C15 H152 SING N N 36  
CTA C16 C17  SING N N 37  
CTA C16 H161 SING N N 38  
CTA C16 H162 SING N N 39  
CTA C17 N18  SING N N 40  
CTA C17 H171 SING N N 41  
CTA C17 H172 SING N N 42  
CTA N18 C19  SING N N 43  
CTA C19 C20  SING N N 44  
CTA C19 O50  DOUB N N 45  
CTA C20 C21  SING N N 46  
CTA C20 N51  SING N N 47  
CTA C20 H20  SING N N 48  
CTA C21 N22  SING N N 49  
CTA C21 H211 SING N N 50  
CTA C21 H212 SING N N 51  
CTA N22 H22  SING N N 52  
CTA C24 C25  SING N N 53  
CTA C24 H241 SING N N 54  
CTA C24 H242 SING N N 55  
CTA C25 C26  DOUB Y N 56  
CTA C25 C30  SING Y N 57  
CTA C26 C27  SING Y N 58  
CTA C26 H26  SING N N 59  
CTA C27 C28  DOUB Y N 60  
CTA C27 H27  SING N N 61  
CTA C28 C29  SING Y N 62  
CTA C28 O31  SING N N 63  
CTA C29 C30  DOUB Y N 64  
CTA C29 H29  SING N N 65  
CTA C30 H30  SING N N 66  
CTA O31 H31  SING N N 67  
CTA C33 C34  SING N N 68  
CTA C33 H331 SING N N 69  
CTA C33 H332 SING N N 70  
CTA C34 C35  DOUB Y N 71  
CTA C34 C39  SING Y N 72  
CTA C35 C36  SING Y N 73  
CTA C35 H35  SING N N 74  
CTA C36 C37  DOUB Y N 75  
CTA C36 H36  SING N N 76  
CTA C37 C38  SING Y N 77  
CTA C37 H37  SING N N 78  
CTA C38 C39  DOUB Y N 79  
CTA C38 H38  SING N N 80  
CTA C39 H39  SING N N 81  
CTA C42 C43  SING N N 82  
CTA C42 H421 SING N N 83  
CTA C42 H422 SING N N 84  
CTA C43 C44  SING N N 85  
CTA C43 H431 SING N N 86  
CTA C43 H432 SING N N 87  
CTA C44 N45  SING N N 88  
CTA C44 H441 SING N N 89  
CTA C44 H442 SING N N 90  
CTA N45 C46  SING N N 91  
CTA N45 H45  SING N N 92  
CTA C46 N47  SING N N 93  
CTA C46 N48  DOUB N N 94  
CTA N47 H471 SING N N 95  
CTA N47 H472 SING N N 96  
CTA N48 H48  SING N N 97  
CTA N51 C52  SING N N 98  
CTA N51 H51  SING N N 99  
CTA C52 O53  DOUB N N 100 
CTA C52 H52  SING N N 101 
# 
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 
CTA SMILES           ACDLabs              10.04 O=C1N4C(C(=O)NC(C(=O)C(=O)NC(C(=O)NC(C=CC(=O)NCC1NC=O)Cc2ccc(O)cc2)Cc3ccccc3)CCCNC(=[N@H])N)CCC4 
CTA InChI            InChI                1.02b 
;InChI=1/C36H45N9O8/c37-36(38)39-16-4-8-26-31(49)34(52)44-27(19-22-6-2-1-3-7-22)32(50)42-24(18-23-10-13-25(47)14-11-23)12-15-30(48)40-20-28(41-21-46)35(53)45-17-5-9-29(45)33(51)43-26/h1-3,6-7,10-15,21,24,26-29,47H,4-5,8-9,16-20H2,(H,40,48)(H,41,46)(H,42,50)(H,43,51)(H,44,52)(H4,37,38,39)/b15-12+/t24-,26+,27-,28+,29+/m1/s1/f/h37,39-44H,38H2/b15-12+,37-36?
;
CTA InChIKey         InChI                1.02b CDWXSPKJKIUEQF-PJPTWBKODG 
CTA SMILES_CANONICAL CACTVS               3.341 NC(=N)NCCC[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](CNC(=O)\C=C\[C@H](Cc3ccc(O)cc3)NC(=O)[C@@H](Cc4ccccc4)NC(=O)C1=O)NC=O 
CTA SMILES           CACTVS               3.341 NC(=N)NCCC[CH]1NC(=O)[CH]2CCCN2C(=O)[CH](CNC(=O)C=C[CH](Cc3ccc(O)cc3)NC(=O)[CH](Cc4ccccc4)NC(=O)C1=O)NC=O 
CTA SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 c1ccc(cc1)C[C@@H]2C(=O)N[C@H](\C=C\C(=O)NC[C@@H](C(=O)N3CCC[C@H]3C(=O)N[C@H](C(=O)C(=O)N2)CCCNC(=N)N)NC=O)Cc4ccc(cc4)O 
CTA SMILES           "OpenEye OEToolkits" 1.5.0 c1ccc(cc1)CC2C(=O)NC(C=CC(=O)NCC(C(=O)N3CCCC3C(=O)NC(C(=O)C(=O)N2)CCCNC(=N)N)NC=O)Cc4ccc(cc4)O 
# 
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 
CTA "SYSTEMATIC NAME" ACDLabs              10.04 
1-{3-[(3S,7R,10S,11E,16S,21aS)-7-benzyl-16-(formylamino)-10-(4-hydroxybenzyl)-1,4,5,8,13,17-hexaoxo-2,3,4,5,6,7,8,9,10,13,14,15,16,17,19,20,21,21a-octadecahydro-1H-pyrrolo[2,1-j][1,4,8,11,15]pentaazacyclononadecin-3-yl]propyl}guanidine 
CTA "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 N-[(3S,7E,9S,12R,16S,19S)-16-(3-carbamimidamidopropyl)-9-[(4-hydroxyphenyl)methyl]-2,6,11,14,15,18-hexaoxo-12-(phenylmethyl)-1,5,10,13,17-pentazabicyclo[17.3.0]docos-7-en-3-yl]methanamide 
# 
