data_PRDCC_000464
# 
_chem_comp.id                                    PRD_000464 
_chem_comp.name                                  Argadin 
_chem_comp.formula                               "C29 H41 N10 O9" 
_chem_comp.formula_weight                        673.697 
_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_000464 C1  C1  C 0 1 N N N 6.201  -10.198 18.401 1.131  2.145  -0.011 0AR 1 C     polymer 1 1 1  ? ? ? 
PRD_000464 N1  N1  N 0 1 N N N 7.946  -8.517  18.197 1.472  -0.171 0.592  0AR 1 N     polymer 1 1 2  ? ? ? 
PRD_000464 O1  O1  O 0 1 N N N 6.082  -10.110 19.622 -0.042 1.843  -0.071 0AR 1 O     polymer 1 1 3  ? ? ? 
PRD_000464 C2  C2  C 0 1 N N S 7.548  -9.863  17.754 2.119  1.164  0.564  0AR 1 CA    polymer 1 1 4  ? ? ? 
PRD_000464 C3  C3  C 0 1 N N N 8.565  -10.895 18.248 3.370  1.114  -0.316 0AR 1 CB    polymer 1 1 5  ? ? ? 
PRD_000464 C4  C4  C 0 1 N N N 10.856 -11.893 17.994 5.608  0.046  -0.621 0AR 1 CD    polymer 1 1 6  ? ? ? 
PRD_000464 N2  N2  N 0 1 N N N 11.340 -11.268 19.233 6.554  -0.928 -0.071 0AR 1 NE    polymer 1 1 7  ? ? ? 
PRD_000464 C5  C5  C 0 1 N N N 9.810  -10.972 17.361 4.358  0.096  0.259  0AR 1 CG    polymer 1 1 8  ? ? ? 
PRD_000464 C6  C6  C 0 1 N N N 12.325 -11.796 19.954 7.758  -1.147 -0.697 0AR 1 CZ    polymer 1 1 9  ? ? ? 
PRD_000464 C7  C7  C 0 1 N N N 13.700 -11.563 21.857 8.194  -2.976 0.736  0AR 1 C0B   polymer 1 1 10 ? ? ? 
PRD_000464 O2  O2  O 0 1 N N N 14.333 -12.589 21.608 7.064  -2.897 1.170  0AR 1 O0C   polymer 1 1 11 ? ? ? 
PRD_000464 C8  C8  C 0 1 N N N 14.044 -10.718 23.085 9.147  -3.998 1.298  0AR 1 C1B   polymer 1 1 12 ? ? ? 
PRD_000464 N3  N3  N 0 1 N N N 12.878 -12.955 19.601 8.108  -0.409 -1.711 0AR 1 NH1   polymer 1 1 13 ? ? ? 
PRD_000464 N4  N4  N 0 1 N N N 12.712 -11.150 21.051 8.597  -2.149 -0.250 0AR 1 NH2   polymer 1 1 14 ? ? ? 
PRD_000464 N5  N5  N 0 1 N N N 5.160  -10.564 17.654 1.528  3.348  -0.463 DPR 2 N     polymer 1 1 15 ? ? ? 
PRD_000464 C9  C9  C 0 1 N N R 3.880  -10.916 18.296 0.637  4.354  -1.051 DPR 2 CA    polymer 1 1 16 ? ? ? 
PRD_000464 C10 C10 C 0 1 N N N 3.193  -11.749 17.211 1.340  5.714  -0.949 DPR 2 CB    polymer 1 1 17 ? ? ? 
PRD_000464 C11 C11 C 0 1 N N N 3.520  -10.904 15.980 2.812  5.397  -0.635 DPR 2 CG    polymer 1 1 18 ? ? ? 
PRD_000464 C12 C12 C 0 1 N N N 5.025  -10.743 16.198 2.894  3.876  -0.444 DPR 2 CD    polymer 1 1 19 ? ? ? 
PRD_000464 C13 C13 C 0 1 N N N 2.990  -9.712  18.628 -0.656 4.379  -0.278 DPR 2 C     polymer 1 1 20 ? ? ? 
PRD_000464 O3  O3  O 0 1 N N N 1.811  -9.900  18.926 -0.706 4.896  0.818  DPR 2 O     polymer 1 1 21 ? ? ? 
PRD_000464 N6  N6  N 0 1 N N N 3.539  -8.500  18.628 -1.768 3.817  -0.823 ASP 3 N     polymer 1 1 22 ? ? ? 
PRD_000464 C14 C14 C 0 1 N N S 2.703  -7.327  18.933 -2.943 3.659  0.050  ASP 3 CA    polymer 1 1 23 ? ? ? 
PRD_000464 C15 C15 C 0 1 N N N 3.333  -6.053  18.372 -2.878 2.321  0.757  ASP 3 C     polymer 1 1 24 ? ? ? 
PRD_000464 O4  O4  O 0 1 N N N 3.381  -5.797  17.170 -2.080 2.017  1.617  ASP 3 O     polymer 1 1 25 ? ? ? 
PRD_000464 C16 C16 C 0 1 N N N 2.612  -7.003  20.425 -4.229 3.558  -0.793 ASP 3 CB    polymer 1 1 26 ? ? ? 
PRD_000464 C17 C17 C 0 1 N N N 3.706  -5.952  20.627 -4.669 2.123  -0.594 ASP 3 CG    polymer 1 1 27 ? ? ? 
PRD_000464 O5  O5  O 0 1 N N N 4.938  -6.546  21.045 -5.617 1.597  -1.137 ASP 3 OD1   polymer 1 1 28 ? ? ? 
PRD_000464 N7  N7  N 0 1 N N N 3.877  -5.293  19.323 -3.846 1.527  0.278  HIS 4 N     polymer 1 1 29 ? ? ? 
PRD_000464 C18 C18 C 0 1 N N S 4.510  -4.021  18.942 -3.970 0.120  0.670  HIS 4 CA    polymer 1 1 30 ? ? ? 
PRD_000464 C19 C19 C 0 1 N N N 5.868  -4.392  18.340 -2.630 -0.553 0.512  HIS 4 C     polymer 1 1 31 ? ? ? 
PRD_000464 O6  O6  O 0 1 N N N 6.378  -3.715  17.447 -2.212 -0.842 -0.590 HIS 4 O     polymer 1 1 32 ? ? ? 
PRD_000464 C20 C20 C 0 1 N N N 4.674  -3.110  20.162 -4.999 -0.573 -0.225 HIS 4 CB    polymer 1 1 33 ? ? ? 
PRD_000464 C21 C21 C 0 1 Y N N 4.758  -1.626  19.788 -5.266 -1.961 0.297  HIS 4 CG    polymer 1 1 34 ? ? ? 
PRD_000464 N8  N8  N 1 1 Y N N 4.393  -0.620  20.578 -6.147 -2.288 1.254  HIS 4 ND1   polymer 1 1 35 ? ? ? 
PRD_000464 C22 C22 C 0 1 Y N N 5.178  -1.107  18.638 -4.666 -3.092 -0.121 HIS 4 CD2   polymer 1 1 36 ? ? ? 
PRD_000464 C23 C23 C 0 1 Y N N 4.583  0.518   19.916 -6.111 -3.578 1.450  HIS 4 CE1   polymer 1 1 37 ? ? ? 
PRD_000464 N9  N9  N 0 1 Y N N 5.070  0.218   18.716 -5.200 -4.118 0.612  HIS 4 NE2   polymer 1 1 38 ? ? ? 
PRD_000464 C24 C24 C 0 1 N N N 10.443 -8.278  21.073 -2.489 -4.719 -1.817 UN1 5 "C1'" polymer 1 1 39 ? ? ? 
PRD_000464 O7  O7  O 0 1 N N N 10.092 -8.911  20.077 -3.229 -4.989 -0.901 UN1 5 "O1'" polymer 1 1 40 ? ? ? 
PRD_000464 O8  O8  O 0 1 N N N 11.489 -8.592  21.638 -2.585 -5.387 -2.977 UN1 5 "O2'" polymer 1 1 41 ? ? ? 
PRD_000464 O9  O9  O 0 1 N N N 6.203  -7.540  17.170 0.402  0.457  2.448  UN1 5 O     polymer 1 1 42 ? ? ? 
PRD_000464 C25 C25 C 0 1 N N N 9.584  -7.129  21.608 -1.456 -3.633 -1.657 UN1 5 C1    polymer 1 1 43 ? ? ? 
PRD_000464 C26 C26 C 0 1 N N N 7.223  -7.454  17.851 0.469  -0.308 1.509  UN1 5 C     polymer 1 1 44 ? ? ? 
PRD_000464 C27 C27 C 0 1 N N S 7.664  -6.081  18.366 -0.548 -1.402 1.345  UN1 5 CA    polymer 1 1 45 ? ? ? 
PRD_000464 C28 C28 C 0 1 N N N 8.781  -6.155  19.412 -0.509 -1.935 -0.088 UN1 5 C5    polymer 1 1 46 ? ? ? 
PRD_000464 C29 C29 C 0 1 N N N 8.371  -6.842  20.718 -1.557 -3.037 -0.251 UN1 5 C6    polymer 1 1 47 ? ? ? 
PRD_000464 N10 N10 N 0 1 N N N 6.417  -5.483  18.869 -1.892 -0.832 1.630  UN1 5 N     polymer 1 1 48 ? ? ? 
PRD_000464 H1  H1  H 0 1 N N N 8.764  -8.400  18.761 1.740  -0.893 0.002  0AR 1 H     polymer 1 1 49 ? ? ? 
PRD_000464 H2  H2  H 0 1 N N N 7.464  -9.908  16.658 2.391  1.464  1.576  0AR 1 HA    polymer 1 1 50 ? ? ? 
PRD_000464 H3  H3  H 0 1 N N N 8.876  -10.622 19.267 3.091  0.818  -1.328 0AR 1 HB    polymer 1 1 51 ? ? ? 
PRD_000464 H4  H4  H 0 1 N N N 8.083  -11.884 18.264 3.836  2.099  -0.341 0AR 1 HBA   polymer 1 1 52 ? ? ? 
PRD_000464 H5  H5  H 0 1 N N N 10.401 -12.868 18.223 6.075  1.031  -0.646 0AR 1 HD    polymer 1 1 53 ? ? ? 
PRD_000464 H6  H6  H 0 1 N N N 11.696 -12.035 17.298 5.330  -0.250 -1.633 0AR 1 HDA   polymer 1 1 54 ? ? ? 
PRD_000464 H7  H7  H 0 1 N N N 10.915 -10.418 19.544 6.330  -1.419 0.735  0AR 1 HNE   polymer 1 1 55 ? ? ? 
PRD_000464 H8  H8  H 0 1 N N N 9.528  -11.367 16.374 4.636  0.392  1.270  0AR 1 HG    polymer 1 1 56 ? ? ? 
PRD_000464 H9  H9  H 0 1 N N N 10.236 -9.964  17.245 3.891  -0.889 0.283  0AR 1 HGA   polymer 1 1 57 ? ? ? 
PRD_000464 H10 H10 H 0 1 N N N 14.882 -11.181 23.626 10.107 -3.920 0.788  0AR 1 H1B   polymer 1 1 58 ? ? ? 
PRD_000464 H11 H11 H 0 0 N N N 14.329 -9.705  22.765 9.287  -3.817 2.364  0AR 1 H1BA  polymer 1 1 59 ? ? ? 
PRD_000464 H12 H12 H 0 0 N N N 13.168 -10.660 23.747 8.738  -4.997 1.150  0AR 1 H1BB  polymer 1 1 60 ? ? ? 
PRD_000464 H13 H13 H 0 0 N N N 13.584 -13.245 20.247 8.987  -0.514 -2.107 0AR 1 HNH1  polymer 1 1 61 ? ? ? 
PRD_000464 H14 H14 H 0 0 N N N 12.236 -10.303 21.289 9.476  -2.258 -0.645 0AR 1 HNH2  polymer 1 1 62 ? ? ? 
PRD_000464 H15 H15 H 0 1 N N N 4.045  -11.526 19.196 0.442  4.112  -2.094 DPR 2 HA    polymer 1 1 63 ? ? ? 
PRD_000464 H16 H16 H 0 1 N N N 3.623  -12.759 17.139 1.264  6.250  -1.895 DPR 2 HB2   polymer 1 1 64 ? ? ? 
PRD_000464 H17 H17 H 0 1 N N N 2.108  -11.823 17.379 0.903  6.305  -0.144 DPR 2 HB3   polymer 1 1 65 ? ? ? 
PRD_000464 H18 H18 H 0 1 N N N 3.293  -11.434 15.043 3.447  5.705  -1.466 DPR 2 HG2   polymer 1 1 66 ? ? ? 
PRD_000464 H19 H19 H 0 1 N N N 2.995  -9.937  15.991 3.118  5.906  0.279  DPR 2 HG3   polymer 1 1 67 ? ? ? 
PRD_000464 H20 H20 H 0 1 N N N 5.406  -9.863  15.659 3.365  3.649  0.512  DPR 2 HD2   polymer 1 1 68 ? ? ? 
PRD_000464 H21 H21 H 0 1 N N N 5.566  -11.640 15.863 3.472  3.433  -1.255 DPR 2 HD3   polymer 1 1 69 ? ? ? 
PRD_000464 H22 H22 H 0 1 N N N 4.511  -8.387  18.423 -1.786 3.531  -1.750 ASP 3 H     polymer 1 1 70 ? ? ? 
PRD_000464 H23 H23 H 0 1 N N N 1.692  -7.455  18.519 -3.000 4.474  0.763  ASP 3 HA    polymer 1 1 71 ? ? ? 
PRD_000464 H24 H24 H 0 1 N N N 1.623  -6.595  20.680 -4.987 4.248  -0.422 ASP 3 HB2   polymer 1 1 72 ? ? ? 
PRD_000464 H25 H25 H 0 1 N N N 2.808  -7.897  21.035 -4.016 3.752  -1.844 ASP 3 HB3   polymer 1 1 73 ? ? ? 
PRD_000464 H26 H26 H 0 1 N N N 3.902  -3.507  18.182 -4.288 0.057  1.711  HIS 4 HA    polymer 1 1 74 ? ? ? 
PRD_000464 H27 H27 H 0 1 N N N 3.811  -3.256  20.828 -5.927 0.000  -0.223 HIS 4 HB2   polymer 1 1 75 ? ? ? 
PRD_000464 H28 H28 H 0 1 N N N 5.597  -3.392  20.690 -4.613 -0.635 -1.242 HIS 4 HB3   polymer 1 1 76 ? ? ? 
PRD_000464 H29 H29 H 0 1 N N N 4.037  -0.705  21.509 -6.719 -1.664 1.727  HIS 4 HD1   polymer 1 1 77 ? ? ? 
PRD_000464 H30 H30 H 0 1 N N N 5.543  -1.664  17.788 -3.909 -3.174 -0.887 HIS 4 HD2   polymer 1 1 78 ? ? ? 
PRD_000464 H31 H31 H 0 1 N N N 4.378  1.511   20.288 -6.713 -4.123 2.162  HIS 4 HE1   polymer 1 1 79 ? ? ? 
PRD_000464 H32 H32 H 0 1 N N N 5.312  0.872   17.999 -4.970 -5.057 0.540  HIS 4 HE2   polymer 1 1 80 ? ? ? 
PRD_000464 H33 H33 H 0 1 N N N 11.887 -9.325  21.183 -3.263 -6.075 -3.033 UN1 5 "H2'" polymer 1 1 81 ? ? ? 
PRD_000464 H34 H34 H 0 0 N N N 9.229  -7.393  22.615 -0.461 -4.054 -1.802 UN1 5 H1C1  polymer 1 1 82 ? ? ? 
PRD_000464 H35 H35 H 0 0 N N N 10.203 -6.222  21.664 -1.632 -2.852 -2.396 UN1 5 H1C2  polymer 1 1 83 ? ? ? 
PRD_000464 H36 H36 H 0 1 N N N 8.028  -5.491  17.512 -0.336 -2.210 2.045  UN1 5 HA    polymer 1 1 84 ? ? ? 
PRD_000464 H37 H37 H 0 0 N N N 9.624  -6.713  18.978 -0.724 -1.123 -0.784 UN1 5 H5C1  polymer 1 1 85 ? ? ? 
PRD_000464 H38 H38 H 0 0 N N N 9.102  -5.130  19.647 0.481  -2.340 -0.299 UN1 5 H5C2  polymer 1 1 86 ? ? ? 
PRD_000464 H39 H39 H 0 0 N N N 7.870  -7.792  20.480 -2.552 -2.617 -0.106 UN1 5 H6C1  polymer 1 1 87 ? ? ? 
PRD_000464 H40 H40 H 0 0 N N N 7.675  -6.187  21.263 -1.381 -3.818 0.488  UN1 5 H6C2  polymer 1 1 88 ? ? ? 
PRD_000464 H41 H41 H 0 0 N N N 5.960  -5.917  19.645 -2.217 -0.672 2.530  UN1 5 H2    polymer 1 1 89 ? ? ? 
# 
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_000464 C2  C1  SING N N 1  
PRD_000464 C1  O1  DOUB N N 2  
PRD_000464 C2  N1  SING N N 3  
PRD_000464 N1  H1  SING N N 4  
PRD_000464 C3  C2  SING N N 5  
PRD_000464 C2  H2  SING N N 6  
PRD_000464 C5  C3  SING N N 7  
PRD_000464 C3  H3  SING N N 8  
PRD_000464 C3  H4  SING N N 9  
PRD_000464 C4  C5  SING N N 10 
PRD_000464 C4  N2  SING N N 11 
PRD_000464 C4  H5  SING N N 12 
PRD_000464 C4  H6  SING N N 13 
PRD_000464 C6  N2  SING N N 14 
PRD_000464 N2  H7  SING N N 15 
PRD_000464 C5  H8  SING N N 16 
PRD_000464 C5  H9  SING N N 17 
PRD_000464 N3  C6  DOUB N N 18 
PRD_000464 C6  N4  SING N N 19 
PRD_000464 O2  C7  DOUB N N 20 
PRD_000464 C7  N4  SING N N 21 
PRD_000464 C7  C8  SING N N 22 
PRD_000464 C8  H10 SING N N 23 
PRD_000464 C8  H11 SING N N 24 
PRD_000464 C8  H12 SING N N 25 
PRD_000464 N3  H13 SING N N 26 
PRD_000464 N4  H14 SING N N 27 
PRD_000464 N5  C9  SING N N 28 
PRD_000464 N5  C12 SING N N 29 
PRD_000464 C9  C10 SING N N 30 
PRD_000464 C9  C13 SING N N 31 
PRD_000464 C9  H15 SING N N 32 
PRD_000464 C10 C11 SING N N 33 
PRD_000464 C10 H16 SING N N 34 
PRD_000464 C10 H17 SING N N 35 
PRD_000464 C11 C12 SING N N 36 
PRD_000464 C11 H18 SING N N 37 
PRD_000464 C11 H19 SING N N 38 
PRD_000464 C12 H20 SING N N 39 
PRD_000464 C12 H21 SING N N 40 
PRD_000464 C13 O3  DOUB N N 41 
PRD_000464 N6  C14 SING N N 42 
PRD_000464 N6  H22 SING N N 43 
PRD_000464 C14 C15 SING N N 44 
PRD_000464 C14 C16 SING N N 45 
PRD_000464 C14 H23 SING N N 46 
PRD_000464 C15 O4  DOUB N N 47 
PRD_000464 C16 C17 SING N N 48 
PRD_000464 C16 H24 SING N N 49 
PRD_000464 C16 H25 SING N N 50 
PRD_000464 C17 O5  DOUB N N 51 
PRD_000464 N7  C18 SING N N 52 
PRD_000464 C18 C19 SING N N 53 
PRD_000464 C18 C20 SING N N 54 
PRD_000464 C18 H26 SING N N 55 
PRD_000464 C19 O6  DOUB N N 56 
PRD_000464 C20 C21 SING N N 57 
PRD_000464 C20 H27 SING N N 58 
PRD_000464 C20 H28 SING N N 59 
PRD_000464 C21 N8  SING Y N 60 
PRD_000464 C21 C22 DOUB Y N 61 
PRD_000464 N8  C23 DOUB Y N 62 
PRD_000464 N8  H29 SING N N 63 
PRD_000464 C22 N9  SING Y N 64 
PRD_000464 C22 H30 SING N N 65 
PRD_000464 C23 N9  SING Y N 66 
PRD_000464 C23 H31 SING N N 67 
PRD_000464 N9  H32 SING N N 68 
PRD_000464 C24 O7  DOUB N N 69 
PRD_000464 C24 O8  SING N N 70 
PRD_000464 C24 C25 SING N N 71 
PRD_000464 O8  H33 SING N N 72 
PRD_000464 O9  C26 DOUB N N 73 
PRD_000464 C25 C29 SING N N 74 
PRD_000464 C25 H34 SING N N 75 
PRD_000464 C25 H35 SING N N 76 
PRD_000464 C26 C27 SING N N 77 
PRD_000464 C27 C28 SING N N 78 
PRD_000464 C27 N10 SING N N 79 
PRD_000464 C27 H36 SING N N 80 
PRD_000464 C28 C29 SING N N 81 
PRD_000464 C28 H37 SING N N 82 
PRD_000464 C28 H38 SING N N 83 
PRD_000464 C29 H39 SING N N 84 
PRD_000464 C29 H40 SING N N 85 
PRD_000464 N10 H41 SING N N 86 
PRD_000464 C1  N5  SING N N 87 
PRD_000464 C13 N6  SING N N 88 
PRD_000464 C17 N7  SING N N 89 
PRD_000464 C15 N7  SING N N 90 
PRD_000464 C19 N10 SING N N 91 
PRD_000464 C26 N1  SING N N 92 
# 
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_000464 SMILES           ACDLabs              12.01 "O=C(O)CCCC2C(=O)NC(C(=O)N4C(C(=O)NC1C(=O)N(C(=O)C1)C(C(=O)N2)Cc3[nH+]cnc3)CCC4)CCCNC(=[N@H])NC(=O)C"                                                                                                                                                                                            
PRD_000464 InChI            InChI                1.03  "InChI=1S/C29H40N10O9/c1-15(40)34-29(30)32-9-3-6-18-27(47)38-10-4-7-20(38)25(45)37-19-12-22(41)39(28(19)48)21(11-16-13-31-14-33-16)26(46)35-17(24(44)36-18)5-2-8-23(42)43/h13-14,17-21H,2-12H2,1H3,(H,31,33)(H,35,46)(H,36,44)(H,37,45)(H,42,43)(H3,30,32,34,40)/p+1/t17-,18-,19-,20-,21-/m0/s1" 
PRD_000464 InChIKey         InChI                1.03  PGJAHAGEXUJGRQ-SXYSDOLCSA-O                                                                                                                                                                                                                                                                      
PRD_000464 SMILES_CANONICAL CACTVS               3.370 "CC(=O)NC(=N)NCCC[C@@H]1NC(=O)[C@H](CCCC(O)=O)NC(=O)[C@H](Cc2c[nH]c[nH+]2)[N@]3C(=O)C[C@H](NC(=O)[C@H]4CCCN4C1=O)C3=O"                                                                                                                                                                           
PRD_000464 SMILES           CACTVS               3.370 "CC(=O)NC(=N)NCCC[CH]1NC(=O)[CH](CCCC(O)=O)NC(=O)[CH](Cc2c[nH]c[nH+]2)[N]3C(=O)C[CH](NC(=O)[CH]4CCCN4C1=O)C3=O"                                                                                                                                                                                  
PRD_000464 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "[H]/N=C(\NCCC[C@H]1C(=O)N2CCC[C@@H]2C(=O)N[C@H]3CC(=O)N(C3=O)[C@H](C(=O)N[C@H](C(=O)N1)CCCC(=O)O)Cc4c[nH]c[nH+]4)/NC(=O)C"                                                                                                                                                                      
PRD_000464 SMILES           "OpenEye OEToolkits" 1.7.6 "CC(=O)NC(=N)NCCCC1C(=O)N2CCCC2C(=O)NC3CC(=O)N(C3=O)C(C(=O)NC(C(=O)N1)CCCC(=O)O)Cc4c[nH]c[nH+]4"                                                                                                                                                                                                 
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_pdbx_chem_comp_identifier.comp_id           PRD_000464 
_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        "4-{[(3S,7S,10S,13S,18aS)-13-[3-(N'-acetylcarbamimidamido)propyl]-10-(3-carboxypropyl)-1,5,8,11,14,19-hexaoxohexadecahydro-1H-3,6-methanopyrrolo[2,1-c][1,4,7,10,13]pentaazacyclohexadecin-7-yl]methyl}-1H-imidazol-3-ium" 
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