data_A1ICD
# 
_chem_comp.id                                    A1ICD 
_chem_comp.name                                  "N-methyl-N-[(4,4,6,6-tetrahydroxy-4,6-dioxido-1,3,3a,5,6a-tetrahydrothien[3,4-d]imidazol-4-ium-2-yl)methyl]-5-(2,4,4-trihydroxy-2-keto-3,3a,5,6-tetrahydro-1H-thien[3,4-d]imidazol-4-ium-6-yl" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C24 H29 N5 Ni O6 S" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2024-05-23 
_chem_comp.pdbx_modified_date                    2025-01-10 
_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                        574.275 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1ICD 
_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        9FFJ 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  PDBE 
_chem_comp.pdbx_pcm                              ? 
# 
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.pdbx_n_terminal_atom_flag 
_chem_comp_atom.pdbx_backbone_atom_flag 
_chem_comp_atom.pdbx_c_terminal_atom_flag 
_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 
A1ICD C02  C1  C  0  1 N N N N N N 0.628  -13.424 8.179  9.041  1.663  0.603  C02  A1ICD 1  
A1ICD C04  C2  C  0  1 N N S N N N 0.265  -11.499 9.392  7.767  1.273  -1.260 C04  A1ICD 2  
A1ICD C05  C3  C  0  1 N N R N N N 0.547  -11.231 7.749  9.192  0.757  -1.495 C05  A1ICD 3  
A1ICD C06  C4  C  0  1 N N N N N N -0.512 -10.763 7.294  9.232  -0.763 -1.745 C06  A1ICD 4  
A1ICD C09  C5  C  0  1 N N S N N N -1.028 -11.012 9.622  6.708  0.154  -1.324 C09  A1ICD 5  
A1ICD C10  C6  C  0  1 N N N N N N -1.622 -11.784 10.765 5.601  0.396  -0.297 C10  A1ICD 6  
A1ICD C11  C7  C  0  1 N N N N N N -2.424 -10.779 11.720 4.506  -0.659 -0.469 C11  A1ICD 7  
A1ICD C12  C8  C  0  1 N N N N N N -2.778 -11.631 13.078 3.398  -0.417 0.558  C12  A1ICD 8  
A1ICD C13  C9  C  0  1 N N N N N N -3.855 -10.814 13.960 2.304  -1.472 0.385  C13  A1ICD 9  
A1ICD C14  C10 C  0  1 N N N N N N -3.086 -9.475  14.467 1.212  -1.234 1.397  C14  A1ICD 10 
A1ICD C16  C11 C  0  1 N N N N N N -2.944 -6.842  14.614 -0.923 -1.815 2.416  C16  A1ICD 11 
A1ICD C17  C12 C  0  1 Y N N N N N -3.840 -6.260  15.838 -1.956 -0.891 1.832  C17  A1ICD 12 
A1ICD C18  C13 C  0  1 Y N N N N N -4.667 -7.158  16.604 -1.963 0.439  2.146  C18  A1ICD 13 
A1ICD C19  C14 C  0  1 Y N N N N N -5.497 -6.623  17.714 -2.923 1.274  1.589  C19  A1ICD 14 
A1ICD C26  C15 C  0  1 Y N N N N N -4.699 -4.276  17.326 -3.881 -0.462 0.421  C26  A1ICD 15 
A1ICD C27  C16 C  0  1 Y N N N N N -3.819 -4.819  16.148 -2.934 -1.373 0.952  C27  A1ICD 16 
A1ICD C28  C17 C  0  1 Y N N N N N -2.967 -3.913  15.358 -2.991 -2.739 0.593  C28  A1ICD 17 
A1ICD C29  C18 C  0  1 Y N N N N N -2.944 -2.552  15.647 -3.935 -3.198 -0.257 C29  A1ICD 18 
A1ICD C30  C19 C  0  1 Y N N N N N -3.785 -1.993  16.780 -4.899 -2.329 -0.816 C30  A1ICD 19 
A1ICD C31  C20 C  0  1 Y N N N N N -4.672 -2.923  17.616 -4.886 -0.951 -0.485 C31  A1ICD 20 
A1ICD C33  C21 C  0  1 Y N N N N N -5.413 -1.004  18.952 -6.711 -0.569 -1.832 C33  A1ICD 21 
A1ICD C34  C22 C  0  1 Y N N N N N -4.570 -0.059  18.171 -6.784 -1.906 -2.202 C34  A1ICD 22 
A1ICD C35  C23 C  0  1 Y N N N N N -3.760 -0.552  17.089 -5.880 -2.801 -1.700 C35  A1ICD 23 
A1ICD N03  N1  N  0  1 N N N N N N 0.349  -12.684 9.550  7.808  1.823  0.104  N03  A1ICD 24 
A1ICD N08  N2  N  0  1 N N N N N N 0.789  -12.366 7.183  9.895  1.067  -0.241 N08  A1ICD 25 
A1ICD N15  N3  N  0  1 N N N N N N -3.698 -8.110  14.135 0.138  -2.047 1.433  N15  A1ICD 26 
A1ICD N20  N4  N  1  1 Y N N N N N -5.469 -5.175  18.028 -3.838 0.812  0.754  N20  A1ICD 27 
A1ICD N32  N5  N  1  1 Y N N N N N -5.446 -2.414  18.648 -5.781 -0.133 -1.000 N32  A1ICD 28 
A1ICD O01  O1  O  0  1 N N N N N N 0.741  -14.655 7.982  9.358  2.028  1.719  O01  A1ICD 29 
A1ICD O22  O2  O  -1 1 N N N N N N -4.968 -4.384  20.895 -4.179 2.161  -1.804 O22  A1ICD 30 
A1ICD O23  O3  O  -1 1 N N N N N N -8.123 -3.807  18.223 -6.628 1.456  1.290  O23  A1ICD 31 
A1ICD O24  O4  O  0  1 N N N N N N -7.263 -5.992  19.979 -4.907 3.577  0.539  O24  A1ICD 32 
A1ICD O25  O5  O  0  1 N N N N N N -7.730 -3.430  21.131 -6.930 2.593  -1.287 O25  A1ICD 33 
A1ICD O36  O6  O  0  1 N N N N N N -2.017 -9.549  15.108 1.302  -0.312 2.179  O36  A1ICD 34 
A1ICD S07  S1  S  0  1 N N N N N N -1.782 -10.922 8.442  7.699  -1.351 -0.915 S07  A1ICD 35 
A1ICD NI21 NI1 NI 0  0 N N N N N N -6.545 -4.104  19.551 -5.404 1.809  -0.257 NI21 A1ICD 36 
A1ICD C36  C24 C  0  1 N N N N N N -4.606 -8.051  13.591 0.030  -3.161 0.488  C36  A1ICD 37 
A1ICD H1   H1  H  0  1 N N N N N N 1.009  -10.910 9.949  7.529  2.059  -1.977 H1   A1ICD 38 
A1ICD H2   H2  H  0  1 N N N N N N 1.397  -10.536 7.678  9.653  1.288  -2.328 H2   A1ICD 39 
A1ICD H3   H3  H  0  1 N N N N N N -0.783 -11.306 6.377  9.200  -0.981 -2.812 H3   A1ICD 40 
A1ICD H4   H4  H  0  1 N N N N N N -0.366 -9.698  7.060  10.116 -1.207 -1.288 H4   A1ICD 41 
A1ICD H5   H5  H  0  1 N N N N N N -0.912 -9.984  9.995  6.292  0.074  -2.328 H5   A1ICD 42 
A1ICD H6   H6  H  0  1 N N N N N N -2.310 -12.548 10.374 6.016  0.327  0.709  H6   A1ICD 43 
A1ICD H7   H7  H  0  1 N N N N N N -0.818 -12.272 11.336 5.176  1.388  -0.447 H7   A1ICD 44 
A1ICD H8   H8  H  0  1 N N N N N N -1.800 -9.907  11.967 4.091  -0.590 -1.475 H8   A1ICD 45 
A1ICD H9   H9  H  0  1 N N N N N N -3.348 -10.441 11.229 4.931  -1.652 -0.319 H9   A1ICD 46 
A1ICD H10  H10 H  0  1 N N N N N N -3.199 -12.608 12.799 3.814  -0.486 1.563  H10  A1ICD 47 
A1ICD H11  H11 H  0  1 N N N N N N -1.861 -11.781 13.666 2.973  0.575  0.407  H11  A1ICD 48 
A1ICD H12  H12 H  0  1 N N N N N N -4.728 -10.546 13.347 1.888  -1.404 -0.620 H12  A1ICD 49 
A1ICD H13  H13 H  0  1 N N N N N N -4.182 -11.417 14.820 2.728  -2.465 0.536  H13  A1ICD 50 
A1ICD H14  H14 H  0  1 N N N N N N -1.934 -7.101  14.963 -0.496 -1.364 3.312  H14  A1ICD 51 
A1ICD H15  H15 H  0  1 N N N N N N -2.873 -6.104  13.801 -1.391 -2.765 2.676  H15  A1ICD 52 
A1ICD H16  H16 H  0  1 N N N N N N -4.683 -8.213  16.373 -1.226 0.842  2.824  H16  A1ICD 53 
A1ICD H17  H17 H  0  1 N N N N N N -6.121 -7.289  18.292 -2.922 2.327  1.844  H17  A1ICD 54 
A1ICD H18  H18 H  0  1 N N N N N N -2.361 -4.305  14.555 -2.266 -3.429 1.004  H18  A1ICD 55 
A1ICD H19  H19 H  0  1 N N N N N N -2.324 -1.889  15.061 -3.954 -4.249 -0.513 H19  A1ICD 56 
A1ICD H20  H20 H  0  1 N N N N N N -6.014 -0.626  19.765 -7.433 0.132  -2.234 H20  A1ICD 57 
A1ICD H21  H21 H  0  1 N N N N N N -4.566 0.993   18.415 -7.553 -2.236 -2.885 H21  A1ICD 58 
A1ICD H22  H22 H  0  1 N N N N N N -3.144 0.122   16.513 -5.920 -3.840 -1.976 H22  A1ICD 59 
A1ICD H23  H23 H  0  1 N N N N N N 0.255  -13.145 10.432 7.062  2.235  0.568  H23  A1ICD 60 
A1ICD H24  H24 H  0  1 N N N N N N 1.044  -12.499 6.225  10.827 0.873  -0.055 H24  A1ICD 61 
A1ICD H29  H29 H  0  1 N N N N N N -4.961 -9.066  13.357 -0.482 -2.825 -0.414 H29  A1ICD 62 
A1ICD H30  H30 H  0  1 N N N N N N -5.362 -7.529  14.196 1.028  -3.515 0.228  H30  A1ICD 63 
A1ICD H31  H31 H  0  1 N N N N N N -4.438 -7.497  12.656 -0.536 -3.972 0.946  H31  A1ICD 64 
A1ICD H25  H25 H  0  1 N N N N N N -8.051 -6.154  19.474 -4.897 4.305  -0.097 H25  A1ICD 65 
A1ICD H26  H26 H  0  1 N N N N N N -7.227 -3.452  21.937 -7.744 2.073  -1.241 H26  A1ICD 66 
# 
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 
A1ICD C02  O01  DOUB N N 1  
A1ICD N03  C02  SING N N 2  
A1ICD C04  N03  SING N N 3  
A1ICD S07  C06  SING N N 4  
A1ICD C06  C05  SING N N 5  
A1ICD N08  C05  SING N N 6  
A1ICD C05  C04  SING N N 7  
A1ICD C09  C04  SING N N 8  
A1ICD C10  C09  SING N N 9  
A1ICD C11  C10  SING N N 10 
A1ICD C12  C11  SING N N 11 
A1ICD C13  C12  SING N N 12 
A1ICD C14  C13  SING N N 13 
A1ICD C16  N15  SING N N 14 
A1ICD C17  C16  SING N N 15 
A1ICD C18  C17  DOUB Y N 16 
A1ICD C19  C18  SING Y N 17 
A1ICD N20  C19  DOUB Y N 18 
A1ICD O22  NI21 SING N N 19 
A1ICD O23  NI21 SING N N 20 
A1ICD O24  NI21 SING N N 21 
A1ICD O25  NI21 SING N N 22 
A1ICD NI21 N20  SING N N 23 
A1ICD C26  N20  SING Y N 24 
A1ICD C27  C26  DOUB Y N 25 
A1ICD C28  C27  SING Y N 26 
A1ICD C29  C28  DOUB Y N 27 
A1ICD C30  C29  SING Y N 28 
A1ICD C31  C30  DOUB Y N 29 
A1ICD N32  C31  SING Y N 30 
A1ICD C33  N32  DOUB Y N 31 
A1ICD C34  C33  SING Y N 32 
A1ICD C35  C34  DOUB Y N 33 
A1ICD N15  C14  SING N N 34 
A1ICD O36  C14  DOUB N N 35 
A1ICD C02  N08  SING N N 36 
A1ICD S07  C09  SING N N 37 
A1ICD C17  C27  SING Y N 38 
A1ICD NI21 N32  SING N N 39 
A1ICD C26  C31  SING Y N 40 
A1ICD C30  C35  SING Y N 41 
A1ICD C36  N15  SING N N 42 
A1ICD C04  H1   SING N N 43 
A1ICD C05  H2   SING N N 44 
A1ICD C06  H3   SING N N 45 
A1ICD C06  H4   SING N N 46 
A1ICD C09  H5   SING N N 47 
A1ICD C10  H6   SING N N 48 
A1ICD C10  H7   SING N N 49 
A1ICD C11  H8   SING N N 50 
A1ICD C11  H9   SING N N 51 
A1ICD C12  H10  SING N N 52 
A1ICD C12  H11  SING N N 53 
A1ICD C13  H12  SING N N 54 
A1ICD C13  H13  SING N N 55 
A1ICD C16  H14  SING N N 56 
A1ICD C16  H15  SING N N 57 
A1ICD C18  H16  SING N N 58 
A1ICD C19  H17  SING N N 59 
A1ICD C28  H18  SING N N 60 
A1ICD C29  H19  SING N N 61 
A1ICD C33  H20  SING N N 62 
A1ICD C34  H21  SING N N 63 
A1ICD C35  H22  SING N N 64 
A1ICD N03  H23  SING N N 65 
A1ICD N08  H24  SING N N 66 
A1ICD C36  H29  SING N N 67 
A1ICD C36  H30  SING N N 68 
A1ICD C36  H31  SING N N 69 
A1ICD O24  H25  SING N N 70 
A1ICD O25  H26  SING N N 71 
# 
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 
A1ICD InChI            InChI                1.06  "InChI=1S/C24H27N5O2S.Ni.2H2O.2O/c1-29(20(30)7-3-2-6-19-23-18(14-32-19)27-24(31)28-23)13-16-10-12-26-22-17(16)9-8-15-5-4-11-25-21(15)22;;;;;/h4-5,8-12,18-19,23H,2-3,6-7,13-14H2,1H3,(H2,27,28,31);;2*1H2;;/q;+4;;;2*-1/p-2/t18-,19-,23-;;;;;/m0...../s1" 
A1ICD InChIKey         InChI                1.06  FBTOJTGKJUIUQP-ZJHXQHFDSA-L                                                                                                                                                                                                                               
A1ICD SMILES_CANONICAL CACTVS               3.385 "CN(Cc1cc[n+]2c3c1ccc4ccc[n+](c34)[Ni]2(O)(O)([O-])[O-])C(=O)CCCC[C@@H]5SC[C@@H]6NC(=O)N[C@H]56"                                                                                                                                                          
A1ICD SMILES           CACTVS               3.385 "CN(Cc1cc[n+]2c3c1ccc4ccc[n+](c34)[Ni]2(O)(O)([O-])[O-])C(=O)CCCC[CH]5SC[CH]6NC(=O)N[CH]56"                                                                                                                                                               
A1ICD SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CN(Cc1cc[n+]2c3c1ccc4c3[n+](ccc4)[Ni]2(O)(O)([O-])[O-])C(=O)CCCC[C@H]5[C@@H]6[C@H](CS5)NC(=O)N6"                                                                                                                                                         
A1ICD SMILES           "OpenEye OEToolkits" 2.0.7 "CN(Cc1cc[n+]2c3c1ccc4c3[n+](ccc4)[Ni]2(O)(O)([O-])[O-])C(=O)CCCCC5C6C(CS5)NC(=O)N6"                                                                                                                                                                      
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
A1ICD "Create component" 2024-05-23 PDBE 
A1ICD "Initial release"  2025-01-15 RCSB 
# 
