data_PRDCC_000201
# 
_chem_comp.id                                    PRD_000201 
_chem_comp.name                                  Alpha-Amanitin 
_chem_comp.formula                               "C39 H54 N10 O14 S" 
_chem_comp.formula_weight                        918.970 
_chem_comp.pdbx_release_status                   REF_ONLY 
_chem_comp.type                                  peptide-like 
_chem_comp.pdbx_type                             ? 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    ? 
_chem_comp.pdbx_initial_date                     ? 
_chem_comp.pdbx_modified_date                    ? 
_chem_comp.pdbx_ambiguous_flag                   ? 
_chem_comp.pdbx_replaced_by                      ? 
_chem_comp.pdbx_replaces                         ? 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     ? 
_chem_comp.pdbx_model_coordinates_details        ? 
_chem_comp.pdbx_model_coordinates_missing_flag   ? 
_chem_comp.pdbx_ideal_coordinates_details        ? 
_chem_comp.pdbx_ideal_coordinates_missing_flag   ? 
_chem_comp.pdbx_model_coordinates_db_code        ? 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_pcm                              ? 
_chem_comp.pdbx_processing_site                  ? 
# 
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_comp_id 
_chem_comp_atom.pdbx_residue_numbering 
_chem_comp_atom.pdbx_component_atom_id 
_chem_comp_atom.pdbx_polymer_type 
_chem_comp_atom.pdbx_ref_id 
_chem_comp_atom.pdbx_component_id 
_chem_comp_atom.pdbx_ordinal 
_chem_comp_atom.pdbx_backbone_atom_flag 
_chem_comp_atom.pdbx_n_terminal_atom_flag 
_chem_comp_atom.pdbx_c_terminal_atom_flag 
PRD_000201 N1  N1  N 0 1 N N N 97.205  39.676 56.490 -2.849 0.871  2.701  ILX 1 N    polymer 1 1 1   ? ? ? 
PRD_000201 C1  C1  C 0 1 N N S 98.408  39.530 55.626 -2.402 -0.449 3.119  ILX 1 CA   polymer 1 1 2   ? ? ? 
PRD_000201 C2  C2  C 0 1 N N N 99.497  40.651 55.764 -0.953 -0.581 2.720  ILX 1 C    polymer 1 1 3   ? ? ? 
PRD_000201 O1  O1  O 0 1 N N N 100.465 40.600 54.994 -0.333 0.424  2.451  ILX 1 O    polymer 1 1 4   ? ? ? 
PRD_000201 C3  C3  C 0 1 N N R 98.010  39.318 54.141 -3.210 -1.548 2.425  ILX 1 CB   polymer 1 1 5   ? ? ? 
PRD_000201 C4  C4  C 0 1 N N R 97.165  40.520 53.639 -3.337 -1.224 0.935  ILX 1 CG1  polymer 1 1 6   ? ? ? 
PRD_000201 O2  O2  O 0 1 N N N 98.040  41.645 53.499 -3.630 0.165  0.773  ILX 1 OG1  polymer 1 1 7   ? ? ? 
PRD_000201 C5  C5  C 0 1 N N N 97.367  37.921 53.934 -4.604 -1.629 3.050  ILX 1 CG2  polymer 1 1 8   ? ? ? 
PRD_000201 C6  C6  C 0 1 N N N 96.300  40.265 52.363 -2.020 -1.553 0.228  ILX 1 CD1  polymer 1 1 9   ? ? ? 
PRD_000201 O3  O3  O 0 1 N N N 96.688  41.081 51.250 -2.284 -1.887 -1.137 ILX 1 OD1  polymer 1 1 10  ? ? ? 
PRD_000201 N2  N2  N 0 1 N N N 99.335  41.617 56.708 -0.342 -1.774 2.670  TRX 2 N    polymer 1 1 11  ? ? ? 
PRD_000201 C7  C7  C 0 1 N N S 100.320 42.717 56.917 0.973  -1.897 2.036  TRX 2 CA   polymer 1 1 12  ? ? ? 
PRD_000201 C8  C8  C 0 1 N N N 101.106 42.504 58.251 2.020  -1.111 2.780  TRX 2 C    polymer 1 1 13  ? ? ? 
PRD_000201 O4  O4  O 0 1 N N N 102.342 42.387 58.245 1.779  -0.657 3.878  TRX 2 O    polymer 1 1 14  ? ? ? 
PRD_000201 C9  C9  C 0 1 N N N 99.604  44.068 56.720 0.897  -1.385 0.597  TRX 2 CB   polymer 1 1 15  ? ? ? 
PRD_000201 C10 C10 C 0 1 Y N N 100.337 45.426 56.992 0.585  -2.497 -0.364 TRX 2 CG   polymer 1 1 16  ? ? ? 
PRD_000201 C11 C11 C 0 1 Y N N 99.795  46.503 57.720 -0.129 -2.393 -1.500 TRX 2 CD1  polymer 1 1 17  ? ? ? 
PRD_000201 C12 C12 C 0 1 Y N N 101.604 45.871 56.596 1.017  -3.896 -0.270 TRX 2 CD2  polymer 1 1 18  ? ? ? 
PRD_000201 N3  N3  N 0 1 Y N N 100.644 47.524 57.756 -0.233 -3.611 -2.112 TRX 2 NE1  polymer 1 1 19  ? ? ? 
PRD_000201 C13 C13 C 0 1 Y N N 101.743 47.183 57.097 0.440  -4.558 -1.370 TRX 2 CE2  polymer 1 1 20  ? ? ? 
PRD_000201 C14 C14 C 0 1 Y N N 102.637 45.306 55.823 1.830  -4.606 0.611  TRX 2 CE3  polymer 1 1 21  ? ? ? 
PRD_000201 C15 C15 C 0 1 Y N N 102.982 48.085 56.908 0.631  -5.926 -1.527 TRX 2 CZ2  polymer 1 1 22  ? ? ? 
PRD_000201 C16 C16 C 0 1 Y N N 103.796 46.036 55.515 2.010  -5.949 0.448  TRX 2 CZ3  polymer 1 1 23  ? ? ? 
PRD_000201 C17 C17 C 0 1 Y N N 104.022 47.344 56.006 1.408  -6.615 -0.616 TRX 2 CH2  polymer 1 1 24  ? ? ? 
PRD_000201 O5  O5  O 0 1 N N N 105.188 47.978 55.690 1.587  -7.954 -0.757 TRX 2 OH2  polymer 1 1 25  ? ? ? 
PRD_000201 N4  N4  N 0 1 N N N 100.348 42.413 59.348 3.234  -0.924 2.217  GLY 3 N    polymer 1 1 26  ? ? ? 
PRD_000201 C18 C18 C 0 1 N N N 100.836 42.184 60.741 4.267  -0.161 2.910  GLY 3 CA   polymer 1 1 27  ? ? ? 
PRD_000201 C19 C19 C 0 1 N N N 99.653  42.265 61.712 4.599  1.085  2.138  GLY 3 C    polymer 1 1 28  ? ? ? 
PRD_000201 O6  O6  O 0 1 N N N 98.590  42.778 61.314 4.070  2.135  2.439  GLY 3 O    polymer 1 1 29  ? ? ? 
PRD_000201 N5  N5  N 0 1 N N N 99.873  41.775 62.960 5.473  1.046  1.117  ILE 4 N    polymer 1 1 30  ? ? ? 
PRD_000201 C20 C20 C 0 1 N N S 98.775  41.787 64.012 5.859  2.273  0.421  ILE 4 CA   polymer 1 1 31  ? ? ? 
PRD_000201 C21 C21 C 0 1 N N N 98.305  43.253 64.412 5.182  2.357  -0.922 ILE 4 C    polymer 1 1 32  ? ? ? 
PRD_000201 O7  O7  O 0 1 N N N 99.197  44.128 64.967 5.801  2.057  -1.922 ILE 4 O    polymer 1 1 33  ? ? ? 
PRD_000201 C22 C22 C 0 1 N N S 98.998  40.746 65.146 7.377  2.279  0.220  ILE 4 CB   polymer 1 1 34  ? ? ? 
PRD_000201 C23 C23 C 0 1 N N N 98.798  39.329 64.580 8.072  2.094  1.570  ILE 4 CG1  polymer 1 1 35  ? ? ? 
PRD_000201 C24 C24 C 0 1 N N N 98.049  40.958 66.345 7.805  3.613  -0.395 ILE 4 CG2  polymer 1 1 36  ? ? ? 
PRD_000201 C25 C25 C 0 1 N N N 100.011 38.428 64.781 9.582  1.975  1.355  ILE 4 CD1  polymer 1 1 37  ? ? ? 
PRD_000201 N6  N6  N 0 1 N N N 97.020  43.507 64.137 3.904  2.769  -1.016 GLY 5 N    polymer 1 1 38  ? ? ? 
PRD_000201 C26 C26 C 0 1 N N N 96.302  44.782 64.322 3.266  2.964  -2.316 GLY 5 CA   polymer 1 1 39  ? ? ? 
PRD_000201 C27 C27 C 0 1 N N N 96.715  45.625 63.101 1.995  2.159  -2.409 GLY 5 C    polymer 1 1 40  ? ? ? 
PRD_000201 O8  O8  O 0 1 N N N 97.451  46.594 63.258 1.517  1.679  -1.405 GLY 5 O    polymer 1 1 41  ? ? ? 
PRD_000201 N7  N7  N 0 1 N N N 96.261  45.176 61.912 1.402  1.989  -3.608 CSX 6 N    polymer 1 1 42  ? ? ? 
PRD_000201 C28 C28 C 0 1 N N R 96.486  45.748 60.551 0.279  1.062  -3.770 CSX 6 CA   polymer 1 1 43  ? ? ? 
PRD_000201 C29 C29 C 0 1 N N N 98.012  45.856 60.127 0.601  -0.269 -3.115 CSX 6 CB   polymer 1 1 44  ? ? ? 
PRD_000201 S1  S1  S 0 1 N N S 98.179  46.367 58.358 -0.818 -0.878 -2.127 CSX 6 SG   polymer 1 1 45  ? ? ? 
PRD_000201 C30 C30 C 0 1 N N N 95.600  44.911 59.586 -1.001 1.671  -3.297 CSX 6 C    polymer 1 1 46  ? ? ? 
PRD_000201 O9  O9  O 0 1 N N N 94.293  45.259 59.467 -1.686 2.247  -4.126 CSX 6 O    polymer 1 1 47  ? ? ? 
PRD_000201 O10 O10 O 0 1 N N N 97.436  47.642 58.098 -1.720 -1.456 -3.121 CSX 6 OD   polymer 1 1 48  ? ? ? 
PRD_000201 N8  N8  N 0 1 N N N 96.151  43.886 58.946 -1.433 1.643  -2.029 ASN 7 N    polymer 1 1 49  ? ? ? 
PRD_000201 C31 C31 C 0 1 N N S 95.466  42.960 58.022 -2.821 1.984  -1.696 ASN 7 CA   polymer 1 1 50  ? ? ? 
PRD_000201 C32 C32 C 0 1 N N N 95.895  41.536 58.415 -3.018 1.921  -0.204 ASN 7 C    polymer 1 1 51  ? ? ? 
PRD_000201 O11 O11 O 0 1 N N N 96.940  41.384 59.081 -2.193 1.342  0.472  ASN 7 O    polymer 1 1 52  ? ? ? 
PRD_000201 C33 C33 C 0 1 N N N 95.978  43.104 56.568 -3.752 0.961  -2.355 ASN 7 CB   polymer 1 1 53  ? ? ? 
PRD_000201 C34 C34 C 0 1 N N N 95.638  44.408 55.931 -3.631 -0.360 -1.641 ASN 7 CG   polymer 1 1 54  ? ? ? 
PRD_000201 O12 O12 O 0 1 N N N 94.487  44.826 55.862 -2.934 -0.455 -0.654 ASN 7 OD1  polymer 1 1 55  ? ? ? 
PRD_000201 N9  N9  N 0 1 N N N 96.683  45.036 55.454 -4.298 -1.438 -2.101 ASN 7 ND2  polymer 1 1 56  ? ? ? 
PRD_000201 N10 N10 N 0 1 N N N 95.159  40.475 57.974 -4.095 2.495  0.373  HYP 8 N    polymer 1 1 57  ? ? ? 
PRD_000201 C35 C35 C 0 1 N N S 95.590  39.082 58.271 -4.365 2.568  1.809  HYP 8 CA   polymer 1 1 58  ? ? ? 
PRD_000201 C36 C36 C 0 1 N N N 96.874  38.775 57.440 -4.110 1.241  2.482  HYP 8 C    polymer 1 1 59  ? ? ? 
PRD_000201 O13 O13 O 0 1 N N N 97.560  37.788 57.694 -5.048 0.559  2.838  HYP 8 O    polymer 1 1 60  ? ? ? 
PRD_000201 C37 C37 C 0 1 N N N 94.415  38.191 57.864 -5.830 2.977  2.006  HYP 8 CB   polymer 1 1 61  ? ? ? 
PRD_000201 C38 C38 C 0 1 N N R 93.232  39.165 57.717 -6.265 3.564  0.653  HYP 8 CG   polymer 1 1 62  ? ? ? 
PRD_000201 C39 C39 C 0 1 N N N 93.913  40.392 57.167 -5.182 3.159  -0.354 HYP 8 CD   polymer 1 1 63  ? ? ? 
PRD_000201 O14 O14 O 0 1 N N N 92.648  39.508 58.985 -6.354 4.987  0.736  HYP 8 OD1  polymer 1 1 64  ? ? ? 
PRD_000201 H1  H1  H 0 1 N N N 96.617  40.475 56.362 -2.164 1.563  2.593  ILX 1 H    polymer 1 1 65  ? ? ? 
PRD_000201 H2  H2  H 0 1 N N N 98.903  38.598 55.938 -2.492 -0.549 4.201  ILX 1 HA   polymer 1 1 66  ? ? ? 
PRD_000201 H3  H3  H 0 1 N N N 98.944  39.325 53.560 -2.701 -2.505 2.547  ILX 1 HB   polymer 1 1 67  ? ? ? 
PRD_000201 H4  H4  H 0 0 N N N 96.454  40.752 54.446 -4.141 -1.818 0.501  ILX 1 HG11 polymer 1 1 68  ? ? ? 
PRD_000201 H5  H5  H 0 1 N N N 97.545  42.395 53.192 -3.066 0.750  1.298  ILX 1 HG1  polymer 1 1 69  ? ? ? 
PRD_000201 H6  H6  H 0 0 N N N 97.094  37.795 52.876 -5.229 -0.832 2.648  ILX 1 HG21 polymer 1 1 70  ? ? ? 
PRD_000201 H7  H7  H 0 0 N N N 98.086  37.140 54.222 -5.051 -2.595 2.816  ILX 1 HG22 polymer 1 1 71  ? ? ? 
PRD_000201 H8  H8  H 0 0 N N N 96.465  37.837 54.557 -4.524 -1.518 4.131  ILX 1 HG23 polymer 1 1 72  ? ? ? 
PRD_000201 H9  H9  H 0 0 N N N 96.403  39.208 52.075 -1.360 -0.688 0.269  ILX 1 HD12 polymer 1 1 73  ? ? ? 
PRD_000201 H10 H10 H 0 0 N N N 95.248  40.479 52.604 -1.543 -2.399 0.723  ILX 1 HD13 polymer 1 1 74  ? ? ? 
PRD_000201 H11 H11 H 0 1 N N N 96.132  40.886 50.505 -1.514 -2.227 -1.614 ILX 1 HD1  polymer 1 1 75  ? ? ? 
PRD_000201 H12 H12 H 0 1 N N N 98.520  41.588 57.287 -0.761 -2.561 3.067  TRX 2 H    polymer 1 1 76  ? ? ? 
PRD_000201 H13 H13 H 0 1 N N N 101.063 42.639 56.109 1.258  -2.949 2.042  TRX 2 HA   polymer 1 1 77  ? ? ? 
PRD_000201 H14 H14 H 0 1 N N N 99.276  44.096 55.670 0.121  -0.619 0.524  TRX 2 HB2  polymer 1 1 78  ? ? ? 
PRD_000201 H15 H15 H 0 1 N N N 98.723  44.052 57.379 1.851  -0.929 0.317  TRX 2 HB3  polymer 1 1 79  ? ? ? 
PRD_000201 H16 H16 H 0 1 N N N 100.482 48.403 58.205 -0.698 -3.799 -2.941 TRX 2 HE1  polymer 1 1 80  ? ? ? 
PRD_000201 H17 H17 H 0 1 N N N 102.536 44.294 55.461 2.347  -4.101 1.414  TRX 2 HE3  polymer 1 1 81  ? ? ? 
PRD_000201 H18 H18 H 0 1 N N N 103.110 49.070 57.331 0.176  -6.442 -2.360 TRX 2 HZ2  polymer 1 1 82  ? ? ? 
PRD_000201 H19 H19 H 0 1 N N N 104.543 45.583 54.880 2.626  -6.496 1.148  TRX 2 HZ3  polymer 1 1 83  ? ? ? 
PRD_000201 H20 H20 H 0 1 N N N 105.718 47.412 55.141 2.354  -8.194 -1.295 TRX 2 HH2  polymer 1 1 84  ? ? ? 
PRD_000201 H21 H21 H 0 1 N N N 99.360  42.507 59.224 3.423  -1.307 1.343  GLY 3 H    polymer 1 1 85  ? ? ? 
PRD_000201 H22 H22 H 0 1 N N N 101.300 41.189 60.809 3.919  0.110  3.906  GLY 3 HA2  polymer 1 1 86  ? ? ? 
PRD_000201 H23 H23 H 0 1 N N N 101.578 42.953 61.001 5.164  -0.779 3.001  GLY 3 HA3  polymer 1 1 87  ? ? ? 
PRD_000201 H24 H24 H 0 1 N N N 100.771 41.401 63.190 5.854  0.196  0.844  ILE 4 H    polymer 1 1 88  ? ? ? 
PRD_000201 H25 H25 H 0 1 N N N 97.902  41.388 63.475 5.578  3.138  1.022  ILE 4 HA   polymer 1 1 89  ? ? ? 
PRD_000201 H26 H26 H 0 1 N N N 100.035 40.838 65.501 7.659  1.465  -0.448 ILE 4 HB   polymer 1 1 90  ? ? ? 
PRD_000201 H27 H27 H 0 0 N N N 97.934  38.870 65.083 7.862  2.954  2.207  ILE 4 HG12 polymer 1 1 91  ? ? ? 
PRD_000201 H28 H28 H 0 0 N N N 98.596  39.408 63.502 7.700  1.188  2.049  ILE 4 HG13 polymer 1 1 92  ? ? ? 
PRD_000201 H29 H29 H 0 0 N N N 98.251  40.196 67.113 8.871  3.584  -0.621 ILE 4 HG21 polymer 1 1 93  ? ? ? 
PRD_000201 H30 H30 H 0 0 N N N 98.213  41.959 66.770 7.244  3.786  -1.314 ILE 4 HG22 polymer 1 1 94  ? ? ? 
PRD_000201 H31 H31 H 0 0 N N N 97.006  40.870 66.007 7.605  4.419  0.310  ILE 4 HG23 polymer 1 1 95  ? ? ? 
PRD_000201 H32 H32 H 0 0 N N N 99.805  37.434 64.356 9.953  2.882  0.877  ILE 4 HD11 polymer 1 1 96  ? ? ? 
PRD_000201 H33 H33 H 0 0 N N N 100.883 38.869 64.275 10.076 1.844  2.318  ILE 4 HD12 polymer 1 1 97  ? ? ? 
PRD_000201 H34 H34 H 0 0 N N N 100.221 38.331 65.856 9.792  1.116  0.719  ILE 4 HD13 polymer 1 1 98  ? ? ? 
PRD_000201 H35 H35 H 0 1 N N N 96.487  42.747 63.764 3.398  2.938  -0.203 GLY 5 H    polymer 1 1 99  ? ? ? 
PRD_000201 H36 H36 H 0 1 N N N 95.214  44.619 64.335 3.032  4.019  -2.453 GLY 5 HA2  polymer 1 1 100 ? ? ? 
PRD_000201 H37 H37 H 0 1 N N N 96.610  45.272 65.257 3.945  2.650  -3.109 GLY 5 HA3  polymer 1 1 101 ? ? ? 
PRD_000201 H38 H38 H 0 1 N N N 95.699  44.350 61.947 1.735  2.491  -4.377 CSX 6 H    polymer 1 1 102 ? ? ? 
PRD_000201 H39 H39 H 0 1 N N N 96.085  46.772 60.548 0.173  0.882  -4.862 CSX 6 HA   polymer 1 1 103 ? ? ? 
PRD_000201 H40 H40 H 0 1 N N N 98.510  46.602 60.764 0.806  -1.013 -3.890 CSX 6 HB2  polymer 1 1 104 ? ? ? 
PRD_000201 H41 H41 H 0 1 N N N 98.493  44.876 60.265 1.464  -0.187 -2.464 CSX 6 HB3  polymer 1 1 105 ? ? ? 
PRD_000201 H42 H42 H 0 1 N N N 97.125  43.726 59.105 -0.822 1.390  -1.312 ASN 7 H    polymer 1 1 106 ? ? ? 
PRD_000201 H43 H43 H 0 1 N N N 94.372  43.069 58.066 -3.061 2.981  -2.055 ASN 7 HA   polymer 1 1 107 ? ? ? 
PRD_000201 H44 H44 H 0 1 N N N 97.073  42.998 56.575 -4.781 1.315  -2.294 ASN 7 HB2  polymer 1 1 108 ? ? ? 
PRD_000201 H45 H45 H 0 1 N N N 95.535  42.298 55.964 -3.472 0.836  -3.401 ASN 7 HB3  polymer 1 1 109 ? ? ? 
PRD_000201 H46 H46 H 0 0 N N N 96.571  45.918 54.997 -4.856 -1.362 -2.891 ASN 7 HD21 polymer 1 1 110 ? ? ? 
PRD_000201 H47 H47 H 0 0 N N N 97.594  44.634 55.547 -4.220 -2.288 -1.641 ASN 7 HD22 polymer 1 1 111 ? ? ? 
PRD_000201 H48 H48 H 0 1 N N N 95.804  38.961 59.343 -3.721 3.327  2.258  HYP 8 HA   polymer 1 1 112 ? ? ? 
PRD_000201 H49 H49 H 0 1 N N N 94.623  37.684 56.910 -6.440 2.108  2.253  HYP 8 HB2  polymer 1 1 113 ? ? ? 
PRD_000201 H50 H50 H 0 1 N N N 94.208  37.441 58.641 -5.911 3.728  2.793  HYP 8 HB3  polymer 1 1 114 ? ? ? 
PRD_000201 H51 H51 H 0 1 N N N 92.489  38.771 57.008 -7.225 3.143  0.354  HYP 8 HG   polymer 1 1 115 ? ? ? 
PRD_000201 H52 H52 H 0 0 N N N 93.290  41.287 57.309 -4.798 4.046  -0.858 HYP 8 HD22 polymer 1 1 116 ? ? ? 
PRD_000201 H53 H53 H 0 0 N N N 94.142  40.271 56.098 -5.613 2.478  -1.088 HYP 8 HD23 polymer 1 1 117 ? ? ? 
PRD_000201 H54 H54 H 0 1 N N N 91.924  40.108 58.849 -6.625 5.413  -0.089 HYP 8 HD1  polymer 1 1 118 ? ? ? 
# 
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 
PRD_000201 N1  C1  SING N N 1   
PRD_000201 N1  H1  SING N N 2   
PRD_000201 C1  C2  SING N N 3   
PRD_000201 C1  C3  SING N N 4   
PRD_000201 C1  H2  SING N N 5   
PRD_000201 C2  O1  DOUB N N 6   
PRD_000201 C3  C4  SING N N 7   
PRD_000201 C3  C5  SING N N 8   
PRD_000201 C3  H3  SING N N 9   
PRD_000201 C4  O2  SING N N 10  
PRD_000201 C4  C6  SING N N 11  
PRD_000201 C4  H4  SING N N 12  
PRD_000201 O2  H5  SING N N 13  
PRD_000201 C5  H6  SING N N 14  
PRD_000201 C5  H7  SING N N 15  
PRD_000201 C5  H8  SING N N 16  
PRD_000201 C6  O3  SING N N 17  
PRD_000201 C6  H9  SING N N 18  
PRD_000201 C6  H10 SING N N 19  
PRD_000201 O3  H11 SING N N 20  
PRD_000201 N2  C7  SING N N 21  
PRD_000201 N2  H12 SING N N 22  
PRD_000201 C7  C8  SING N N 23  
PRD_000201 C7  C9  SING N N 24  
PRD_000201 C7  H13 SING N N 25  
PRD_000201 C8  O4  DOUB N N 26  
PRD_000201 C9  C10 SING N N 27  
PRD_000201 C9  H14 SING N N 28  
PRD_000201 C9  H15 SING N N 29  
PRD_000201 C10 C11 DOUB Y N 30  
PRD_000201 C10 C12 SING Y N 31  
PRD_000201 C11 N3  SING Y N 32  
PRD_000201 C12 C13 DOUB Y N 33  
PRD_000201 C12 C14 SING Y N 34  
PRD_000201 N3  C13 SING Y N 35  
PRD_000201 N3  H16 SING N N 36  
PRD_000201 C13 C15 SING Y N 37  
PRD_000201 C14 C16 DOUB Y N 38  
PRD_000201 C14 H17 SING N N 39  
PRD_000201 C15 C17 DOUB Y N 40  
PRD_000201 C15 H18 SING N N 41  
PRD_000201 C16 C17 SING Y N 42  
PRD_000201 C16 H19 SING N N 43  
PRD_000201 C17 O5  SING N N 44  
PRD_000201 O5  H20 SING N N 45  
PRD_000201 N4  C18 SING N N 46  
PRD_000201 N4  H21 SING N N 47  
PRD_000201 C18 C19 SING N N 48  
PRD_000201 C18 H22 SING N N 49  
PRD_000201 C18 H23 SING N N 50  
PRD_000201 C19 O6  DOUB N N 51  
PRD_000201 N5  C20 SING N N 52  
PRD_000201 N5  H24 SING N N 53  
PRD_000201 C20 C21 SING N N 54  
PRD_000201 C20 C22 SING N N 55  
PRD_000201 C20 H25 SING N N 56  
PRD_000201 C21 O7  DOUB N N 57  
PRD_000201 C22 C23 SING N N 58  
PRD_000201 C22 C24 SING N N 59  
PRD_000201 C22 H26 SING N N 60  
PRD_000201 C23 C25 SING N N 61  
PRD_000201 C23 H27 SING N N 62  
PRD_000201 C23 H28 SING N N 63  
PRD_000201 C24 H29 SING N N 64  
PRD_000201 C24 H30 SING N N 65  
PRD_000201 C24 H31 SING N N 66  
PRD_000201 C25 H32 SING N N 67  
PRD_000201 C25 H33 SING N N 68  
PRD_000201 C25 H34 SING N N 69  
PRD_000201 N6  C26 SING N N 70  
PRD_000201 N6  H35 SING N N 71  
PRD_000201 C26 C27 SING N N 72  
PRD_000201 C26 H36 SING N N 73  
PRD_000201 C26 H37 SING N N 74  
PRD_000201 C27 O8  DOUB N N 75  
PRD_000201 N7  C28 SING N N 76  
PRD_000201 N7  H38 SING N N 77  
PRD_000201 C28 C29 SING N N 78  
PRD_000201 C28 C30 SING N N 79  
PRD_000201 C28 H39 SING N N 80  
PRD_000201 C29 S1  SING N N 81  
PRD_000201 C29 H40 SING N N 82  
PRD_000201 C29 H41 SING N N 83  
PRD_000201 S1  O10 DOUB N N 84  
PRD_000201 C30 O9  DOUB N N 85  
PRD_000201 N8  C31 SING N N 86  
PRD_000201 N8  H42 SING N N 87  
PRD_000201 C31 C32 SING N N 88  
PRD_000201 C31 C33 SING N N 89  
PRD_000201 C31 H43 SING N N 90  
PRD_000201 C32 O11 DOUB N N 91  
PRD_000201 C33 C34 SING N N 92  
PRD_000201 C33 H44 SING N N 93  
PRD_000201 C33 H45 SING N N 94  
PRD_000201 C34 O12 DOUB N N 95  
PRD_000201 C34 N9  SING N N 96  
PRD_000201 N9  H46 SING N N 97  
PRD_000201 N9  H47 SING N N 98  
PRD_000201 N10 C35 SING N N 99  
PRD_000201 N10 C39 SING N N 100 
PRD_000201 C35 C36 SING N N 101 
PRD_000201 C35 C37 SING N N 102 
PRD_000201 C35 H48 SING N N 103 
PRD_000201 C36 O13 DOUB N N 104 
PRD_000201 C37 C38 SING N N 105 
PRD_000201 C37 H49 SING N N 106 
PRD_000201 C37 H50 SING N N 107 
PRD_000201 C38 C39 SING N N 108 
PRD_000201 C38 O14 SING N N 109 
PRD_000201 C38 H51 SING N N 110 
PRD_000201 C39 H52 SING N N 111 
PRD_000201 C39 H53 SING N N 112 
PRD_000201 O14 H54 SING N N 113 
PRD_000201 C2  N2  SING N N 114 
PRD_000201 N1  C36 SING N N 115 
PRD_000201 C8  N4  SING N N 116 
PRD_000201 C11 S1  SING N N 117 
PRD_000201 C27 N7  SING N N 118 
PRD_000201 C30 N8  SING N N 119 
PRD_000201 C32 N10 SING N N 120 
PRD_000201 C19 N5  SING N N 121 
PRD_000201 C21 N6  SING N N 122 
# 
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 
PRD_000201 SMILES           ACDLabs              12.01 "O=C2N1CC(O)CC1C(=O)NC(C(=O)NC5C(=O)NCC(=O)NC(C(=O)NCC(=O)NC(C(=O)NC2CC(=O)N)CS(=O)c4c(c3ccc(O)cc3n4)C5)C(C)CC)C(C)C(O)CO"                                                                                                                                                                                                                                                                                      
PRD_000201 InChI            InChI                1.03  "InChI=1S/C39H54N10O14S/c1-4-16(2)31-36(60)42-11-29(55)43-25-15-64(63)38-21(20-6-5-18(51)7-22(20)46-38)9-23(33(57)41-12-30(56)47-31)44-37(61)32(17(3)27(53)14-50)48-35(59)26-8-19(52)13-49(26)39(62)24(10-28(40)54)45-34(25)58/h5-7,16-17,19,23-27,31-32,46,50-53H,4,8-15H2,1-3H3,(H2,40,54)(H,41,57)(H,42,60)(H,43,55)(H,44,61)(H,45,58)(H,47,56)(H,48,59)/t16?,17?,19?,23?,24?,25?,26?,27?,31?,32?,64-/m1/s1" 
PRD_000201 InChIKey         InChI                1.03  CIORWBWIBBPXCG-WSDFCRJBSA-N                                                                                                                                                                                                                                                                                                                                                                                     
PRD_000201 SMILES_CANONICAL CACTVS               3.370 "CC[C@H](C)[C@@H]1NC(=O)CNC(=O)[C@@H]2Cc3c([nH]c4cc(O)ccc34)[S@](=O)C[C@H](NC(=O)CNC1=O)C(=O)N[C@@H](CC(N)=O)C(=O)N5C[C@H](O)C[C@H]5C(=O)N[C@@H]([C@@H](C)[C@@H](O)CO)C(=O)N2"                                                                                                                                                                                                                                  
PRD_000201 SMILES           CACTVS               3.370 "CC[CH](C)[CH]1NC(=O)CNC(=O)[CH]2Cc3c([nH]c4cc(O)ccc34)[S](=O)C[CH](NC(=O)CNC1=O)C(=O)N[CH](CC(N)=O)C(=O)N5C[CH](O)C[CH]5C(=O)N[CH]([CH](C)[CH](O)CO)C(=O)N2"                                                                                                                                                                                                                                                   
PRD_000201 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "CC[C@H](C)[C@H]1C(=O)NCC(=O)N[C@H]2C[S@@](=O)c3c(c4ccc(cc4[nH]3)O)C[C@@H](C(=O)NCC(=O)N1)NC(=O)[C@@H](NC(=O)[C@@H]5C[C@H](CN5C(=O)[C@@H](NC2=O)CC(=O)N)O)[C@@H](C)[C@H](CO)O"                                                                                                                                                                                                                                  
PRD_000201 SMILES           "OpenEye OEToolkits" 1.7.6 "CCC(C)C1C(=O)NCC(=O)NC2CS(=O)c3c(c4ccc(cc4[nH]3)O)CC(C(=O)NCC(=O)N1)NC(=O)C(NC(=O)C5CC(CN5C(=O)C(NC2=O)CC(=O)N)O)C(C)C(CO)O"                                                                                                                                                                                                                                                                                   
# 
_pdbx_chem_comp_identifier.comp_id           PRD_000201 
_pdbx_chem_comp_identifier.type              "SYSTEMATIC NAME" 
_pdbx_chem_comp_identifier.program           ACDLabs 
_pdbx_chem_comp_identifier.program_version   12.01 
_pdbx_chem_comp_identifier.identifier        "2-[(2R,6S,9S,11R,18R,21R,23aR,29S)-29-[(2R)-butan-2-yl]-21-[(2S,3R)-3,4-dihydroxybutan-2-yl]-2,14-dihydroxy-11-oxido-5,8,20,23,24,27,30,33-octaoxo-1,2,3,5,6,7,8,9,10,12,17,18,19,20,21,22,23,23a-octadecahydro-9,18-(epiminoethanoiminoethanoiminoethanoiminomethano)pyrrolo[1',2':8,9][1,5,8,11,14]thiatetraazacyclooctadecino[18,17-b]indol-6-yl]acetamide" 
# 
