data_ALB
# 
_chem_comp.id                                    ALB 
_chem_comp.name                                  "DELTA-2-ALBOMYCIN A1" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C37 H57 Fe N12 O18 S" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     1999-07-20 
_chem_comp.pdbx_modified_date                    2008-10-14 
_chem_comp.pdbx_ambiguous_flag                   Y 
_chem_comp.pdbx_release_status                   REL 
_chem_comp.pdbx_replaced_by                      ? 
_chem_comp.pdbx_replaces                         ? 
_chem_comp.formula_weight                        1045.828 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     ALB 
_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        1QKC 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  EBI 
# 
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 
ALB C1   C1   C  0 1 N N N 82.121 71.745 49.866 5.482   0.035  -2.603 C1   ALB 1   
ALB C2   C2   C  0 1 N N N 80.304 70.465 55.590 3.557   1.545  0.847  C2   ALB 2   
ALB C3   C3   C  0 1 N N N 78.896 74.799 51.758 6.772   -2.613 1.474  C3   ALB 3   
ALB C4   C4   C  0 1 N N N 80.070 73.432 57.976 6.059   4.036  1.313  C4   ALB 4   
ALB C5   C5   C  0 1 N N N 83.403 75.134 52.824 9.340   -0.740 -1.531 C5   ALB 5   
ALB C6   C6   C  0 1 N N S 82.418 69.446 54.707 1.698   1.511  -0.767 C6   ALB 6   
ALB C7   C7   C  0 1 N N R 79.893 71.927 55.918 4.400   2.246  1.873  C7   ALB 7   
ALB C8   C8   C  0 1 N N R 81.313 74.148 57.668 6.995   3.750  0.187  C8   ALB 8   
ALB C9   C9   C  0 1 N N N 82.836 69.130 53.280 2.140   0.677  -1.960 C9   ALB 9   
ALB C10  C10  C  0 1 N N N 78.528 72.095 55.204 5.539   1.338  2.342  C10  ALB 10  
ALB C11  C11  C  0 1 N N N 81.875 74.283 56.293 8.101   2.795  0.626  C11  ALB 11  
ALB C12  C12  C  0 1 N N N 81.683 68.903 52.337 2.575   -0.731 -1.572 C12  ALB 12  
ALB C13  C13  C  0 1 N N N 77.966 73.512 55.134 4.947   0.188  3.152  C13  ALB 13  
ALB C14  C14  C  0 1 N N N 83.340 74.643 56.274 9.091   2.570  -0.517 C14  ALB 14  
ALB C15  C15  C  0 1 N N N 81.944 69.448 50.934 3.462   -1.344 -2.667 C15  ALB 15  
ALB C16  C16  C  0 1 N N N 77.556 73.886 53.725 5.733   -1.101 3.056  C16  ALB 16  
ALB C17  C17  C  0 1 N N N 84.035 74.024 55.077 9.917   1.302  -0.265 C17  ALB 17  
ALB C18  C18  C  0 1 N N N 77.790 75.663 51.365 6.897   -3.695 2.518  C18  ALB 18  
ALB C19  C19  C  0 1 N N N 82.527 71.229 48.555 5.115   0.902  -3.779 C19  ALB 19  
ALB C20  C20  C  0 1 N N N 84.432 76.186 52.880 10.671  -0.821 -2.225 C20  ALB 20  
ALB C21  C21  C  0 1 N N N 83.672 69.660 55.761 0.840   0.709  0.170  C21  ALB 21  
ALB C22  C22  C  0 1 N N S 83.962 68.559 58.014 -1.279  -0.339 0.761  C22  ALB 22  
ALB C23  C23  C  0 1 N N N 82.633 69.063 58.527 -1.889  0.588  1.815  C23  ALB 23  
ALB C24  C24  C  0 1 N N N 84.124 66.843 58.244 -2.382  -1.008 -0.017 C24  ALB 24  
ALB C25  C25  C  0 1 N N R 82.415 64.977 58.440 -4.353  -2.436 -0.137 C25  ALB 25  
ALB C26  C26  C  0 1 N N N 83.322 63.707 58.469 -3.847  -3.737 -0.707 C26  ALB 26  
ALB C27  C27  C  0 1 N N R 81.116 64.588 59.341 -5.537  -2.712 0.791  C27  ALB 27  
ALB C28  C28  C  0 1 N N S 79.812 66.184 57.763 -7.276  -1.623 2.281  C28  ALB 28  
ALB C29  C29  C  0 1 N N S 78.340 66.837 57.728 -8.361  -0.566 2.135  C29  ALB 29  
ALB C30  C30  C  0 1 N N R 77.870 67.152 59.228 -8.028  0.533  1.101  C30  ALB 30  
ALB C31  C31  C  0 1 N N R 79.792 64.895 58.650 -6.050  -1.392 1.369  C31  ALB 31  
ALB C32  C32  C  0 1 Y N N 78.501 69.455 60.104 -9.563  2.193  0.215  C32  ALB 32  
ALB C33  C33  C  0 1 Y N N 79.537 67.728 60.961 -9.946  -0.081 -0.289 C33  ALB 33  
ALB C34  C34  C  0 1 Y N N 79.987 69.965 61.979 -11.414 1.604  -1.120 C34  ALB 34  
ALB C35  C35  C  0 1 Y N N 80.168 68.541 61.819 -11.041 0.245  -1.012 C35  ALB 35  
ALB C36  C36  C  0 1 N N N 78.436 71.435 60.645 -11.011 3.975  -0.598 C36  ALB 36  
ALB C37  C37  C  0 1 N N N 79.621 71.561 63.194 -13.282 1.014  -2.344 C37  ALB 37  
ALB FE   FE   FE 0 0 N N N 81.353 73.504 51.940 6.872   -1.188 -0.728 FE   ALB 38  
ALB S    S    S  0 1 N N N 78.499 65.538 59.688 -6.780  -0.328 0.048  S    ALB 39  
ALB N1   N1   N  0 1 N N N 81.222 70.342 54.626 2.807   2.162  -0.074 N1   ALB 40  
ALB N2   N2   N  0 1 N N N 79.817 72.250 57.368 4.831   3.561  1.478  N2   ALB 41  
ALB N3   N3   N  0 1 N N N 81.882 70.932 50.848 4.863   -1.096 -2.353 N3   ALB 42  
ALB N4   N4   N  0 1 N N N 78.734 74.037 52.812 6.066   -1.519 1.706  N4   ALB 43  
ALB N5   N5   N  0 1 N N N 83.283 74.214 53.822 9.110   0.120  -0.567 N5   ALB 44  
ALB N6   N6   N  0 1 N N N 83.983 68.588 56.542 -0.442  0.443  -0.152 N6   ALB 45  
ALB N7   N7   N  0 1 N N N 83.095 66.270 58.892 -3.280  -1.785 0.620  N7   ALB 46  
ALB N8   N8   N  0 1 Y N N 79.087 70.324 60.969 -10.647 2.560  -0.496 N8   ALB 47  
ALB N9   N9   N  0 1 Y N N 78.598 68.145 60.183 -9.213  0.898  0.321  N9   ALB 48  
ALB N10  N10  N  0 1 N N N 79.323 72.807 62.798 -14.127 0.330  -1.548 N10  ALB 49  
ALB N11  N11  N  0 1 N N N 80.618 70.854 62.658 -12.486 1.955  -1.824 N11  ALB 50  
ALB N12  N12  N  0 1 N N N 81.935 74.700 58.680 6.228   3.180  -0.931 N12  ALB 51  
ALB O1   O1   O  0 1 N N N 82.107 72.990 50.126 6.418   0.331  -1.934 O1   ALB 52  
ALB O2   O2   O  0 1 N N N 80.497 69.755 56.603 3.581   0.332  0.869  O2   ALB 53  
ALB O3   O3   O  0 1 N N N 79.969 74.657 51.045 7.306   -2.740 0.419  O3   ALB 54  
ALB O4   O4   O  0 1 N N N 79.941 73.539 59.236 6.470   4.794  2.181  O4   ALB 55  
ALB O5   O5   O  0 1 N N N 82.518 75.141 51.893 8.467   -1.496 -1.865 O5   ALB 56  
ALB O6   O6   O  0 1 N N N 81.667 71.564 52.029 5.682   -2.064 -1.725 O6   ALB 57  
ALB O7   O7   O  0 1 N N N 79.768 73.143 53.014 5.673   -0.822 0.550  O7   ALB 58  
ALB O8   O8   O  0 1 N N N 82.197 73.422 53.708 7.969   -0.135 0.213  O8   ALB 59  
ALB O9   O9   O  0 1 N N N 83.375 70.662 56.404 1.300   0.300  1.215  O9   ALB 60  
ALB O10  O10  O  0 1 N N N 82.616 70.400 59.027 -2.779  1.509  1.181  O10  ALB 61  
ALB O11  O11  O  0 1 N N N 84.307 66.077 57.294 -2.461  -0.848 -1.217 O11  ALB 62  
ALB O12  O12  O  0 1 N N N 83.711 63.389 57.263 -4.662  -4.509 -1.442 O12  ALB 63  
ALB O13  O13  O  0 1 N N N 82.941 62.666 59.091 -2.708  -4.084 -0.501 O13  ALB 64  
ALB O14  O14  O  0 1 N N N 81.236 65.223 60.621 -5.119  -3.568 1.856  O14  ALB 65  
ALB O15  O15  O  0 1 N N N 77.555 69.922 59.374 -8.893  3.042  0.768  O15  ALB 66  
ALB O16  O16  O  0 1 N N N 78.876 70.853 63.906 -13.242 0.774  -3.538 O16  ALB 67  
ALB O17  O17  O  0 1 N N N 78.470 68.085 57.134 -9.573  -1.209 1.736  O17  ALB 68  
ALB O18  O18  O  0 1 N N N 80.073 65.732 56.476 -6.836  -1.634 3.641  O18  ALB 69  
ALB H6   H6   H  0 1 N N N 82.028 68.582 55.295 1.052   2.320  -1.167 H6   ALB 70  
ALB H7   H7   H  0 1 N N N 80.670 72.644 55.565 3.742   2.378  2.769  H7   ALB 71  
ALB H8   H8   H  0 1 N N N 81.237 73.740 56.633 7.440   4.689  -0.149 H8   ALB 72  
ALB H92  2H9  H  0 1 N N N 83.512 69.924 52.886 2.960   1.197  -2.465 H92  ALB 73  
ALB H91  1H9  H  0 1 N N N 83.533 68.260 53.260 1.308   0.603  -2.671 H91  ALB 74  
ALB H102 2H10 H  0 0 N N N 78.585 71.663 54.177 6.217   1.914  2.977  H102 ALB 75  
ALB H101 1H10 H  0 0 N N N 77.775 71.415 55.668 6.086   0.956  1.486  H101 ALB 76  
ALB H112 2H11 H  0 0 N N N 81.688 73.358 55.697 8.637   3.225  1.479  H112 ALB 77  
ALB H111 1H11 H  0 0 N N N 81.281 75.012 55.694 7.674   1.843  0.937  H111 ALB 78  
ALB H122 2H12 H  0 0 N N N 81.405 67.823 52.299 1.690   -1.375 -1.451 H122 ALB 79  
ALB H121 1H12 H  0 0 N N N 80.737 69.319 52.756 3.128   -0.730 -0.643 H121 ALB 80  
ALB H132 2H13 H  0 0 N N N 77.124 73.650 55.851 3.917   0.010  2.836  H132 ALB 81  
ALB H131 1H13 H  0 0 N N N 78.681 74.253 55.558 4.915   0.498  4.207  H131 ALB 82  
ALB H142 2H14 H  0 0 N N N 83.493 75.746 56.313 8.553   2.460  -1.460 H142 ALB 83  
ALB H141 1H14 H  0 0 N N N 83.843 74.368 57.230 9.765   3.427  -0.585 H141 ALB 84  
ALB H152 2H15 H  0 0 N N N 82.916 69.071 50.540 3.187   -0.928 -3.633 H152 ALB 85  
ALB H151 1H15 H  0 0 N N N 81.250 68.981 50.195 3.282   -2.424 -2.688 H151 ALB 86  
ALB H162 2H16 H  0 0 N N N 76.818 73.158 53.313 5.145   -1.897 3.531  H162 ALB 87  
ALB H161 1H16 H  0 0 N N N 76.922 74.803 53.720 6.664   -0.990 3.627  H161 ALB 88  
ALB H172 2H17 H  0 0 N N N 85.078 74.403 54.979 10.820  1.340  -0.865 H172 ALB 89  
ALB H171 1H17 H  0 0 N N N 84.252 72.944 55.254 10.199  1.276  0.795  H171 ALB 90  
ALB H183 3H18 H  0 0 N N N 77.927 76.311 50.468 7.948   -3.831 2.776  H183 ALB 91  
ALB H182 2H18 H  0 0 N N N 76.871 75.044 51.232 6.497   -4.629 2.123  H182 ALB 92  
ALB H181 1H18 H  0 0 N N N 77.494 76.297 52.233 6.338   -3.408 3.409  H181 ALB 93  
ALB H193 3H19 H  0 0 N N N 82.732 71.927 47.710 5.404   1.933  -3.575 H193 ALB 94  
ALB H192 2H19 H  0 0 N N N 83.422 70.579 48.697 4.039   0.853  -3.946 H192 ALB 95  
ALB H191 1H19 H  0 0 N N N 81.763 70.489 48.218 5.637   0.548  -4.668 H191 ALB 96  
ALB H203 3H20 H  0 0 N N N 84.530 76.938 52.063 10.539  -0.622 -3.289 H203 ALB 97  
ALB H202 2H20 H  0 0 N N N 84.313 76.734 53.843 11.090  -1.819 -2.092 H202 ALB 98  
ALB H201 1H20 H  0 0 N N N 85.422 75.693 53.017 11.349  -0.082 -1.798 H201 ALB 99  
ALB H22  H22  H  0 1 N N N 84.724 69.184 58.535 -0.670  -1.097 1.254  H22  ALB 100 
ALB H232 2H23 H  0 0 N N N 81.855 68.946 57.736 -1.094  1.139  2.318  H232 ALB 101 
ALB H231 1H23 H  0 0 N N N 82.239 68.365 59.302 -2.439  -0.004 2.546  H231 ALB 102 
ALB H25  H25  H  0 1 N N N 82.139 65.227 57.389 -4.672  -1.784 -0.950 H25  ALB 103 
ALB H27  H27  H  0 1 N N N 81.099 63.482 59.483 -6.335  -3.197 0.227  H27  ALB 104 
ALB H28  H28  H  0 1 N N N 80.550 66.927 58.144 -7.705  -2.597 2.047  H28  ALB 105 
ALB H29  H29  H  0 1 N N N 77.632 66.153 57.203 -8.521  -0.095 3.105  H29  ALB 106 
ALB H30  H30  H  0 1 N N N 76.841 67.577 59.289 -7.595  1.408  1.585  H30  ALB 107 
ALB H31  H31  H  0 1 N N N 79.636 63.898 58.174 -5.258  -0.866 1.902  H31  ALB 108 
ALB H33  H33  H  0 1 N N N 79.804 66.660 60.891 -9.650  -1.115 -0.194 H33  ALB 109 
ALB H35  H35  H  0 1 N N N 80.894 67.994 62.443 -11.625 -0.523 -1.497 H35  ALB 110 
ALB H363 3H36 H  0 0 N N N 78.916 72.148 61.354 -10.693 4.499  0.303  H363 ALB 111 
ALB H362 2H36 H  0 0 N N N 78.466 71.722 59.568 -12.091 4.066  -0.709 H362 ALB 112 
ALB H361 1H36 H  0 0 N N N 77.323 71.379 60.687 -10.519 4.415  -1.466 H361 ALB 113 
ALB H1   H1   H  0 1 N N N 81.008 70.935 53.824 3.012   3.095  -0.300 H1   ALB 114 
ALB H2   H2   H  0 1 N N N 79.547 71.547 58.056 4.106   4.215  1.316  H2   ALB 115 
ALB H6N  H6N  H  0 1 N N N 84.244 67.766 55.997 -0.810  0.770  -0.987 H6N  ALB 116 
ALB H7N1 1H7N H  0 0 N N N 82.833 66.809 59.716 -3.217  -1.914 1.579  H7N1 ALB 117 
ALB H1N3 3H1N H  0 0 N N N 78.561 73.347 63.207 -14.704 -0.352 -1.925 H1N3 ALB 118 
ALB H1N2 2H1N H  0 0 N N N 79.173 72.781 61.789 -14.159 0.520  -0.597 H1N2 ALB 119 
ALB H1N4 4H1N H  0 0 N N N 82.799 75.197 58.465 5.519   3.856  -1.171 H1N4 ALB 120 
ALB H1N5 5H1N H  0 0 N N N 82.112 73.997 59.398 6.858   3.128  -1.718 H1N5 ALB 121 
ALB H10  H10  H  0 1 N N N 81.780 70.716 59.349 -3.141  2.073  1.878  H10  ALB 122 
ALB H12  H12  H  0 1 N N N 84.263 62.616 57.280 -4.338  -5.344 -1.807 H12  ALB 123 
ALB H14  H14  H  0 1 N N N 80.478 64.996 61.146 -4.414  -3.103 2.328  H14  ALB 124 
ALB H17  H17  H  0 1 N N N 77.601 68.470 57.113 -9.807  -1.827 2.442  H17  ALB 125 
ALB H18  H18  H  0 1 N N N 80.941 65.346 56.496 -7.621  -1.780 4.187  H18  ALB 126 
# 
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 
ALB C1  C19  SING N N 1   
ALB C1  N3   SING N N 2   
ALB C1  O1   DOUB N N 3   
ALB C2  C7   SING N N 4   
ALB C2  N1   SING N N 5   
ALB C2  O2   DOUB N N 6   
ALB C3  C18  SING N N 7   
ALB C3  N4   SING N N 8   
ALB C3  O3   DOUB N N 9   
ALB C4  C8   SING N N 10  
ALB C4  N2   SING N N 11  
ALB C4  O4   DOUB N N 12  
ALB C5  C20  SING N N 13  
ALB C5  N5   SING N N 14  
ALB C5  O5   DOUB N N 15  
ALB C6  C9   SING N N 16  
ALB C6  C21  SING N N 17  
ALB C6  N1   SING N N 18  
ALB C6  H6   SING N N 19  
ALB C7  C10  SING N N 20  
ALB C7  N2   SING N N 21  
ALB C7  H7   SING N N 22  
ALB C8  C11  SING N N 23  
ALB C8  N12  SING N N 24  
ALB C8  H8   SING N N 25  
ALB C9  C12  SING N N 26  
ALB C9  H92  SING N N 27  
ALB C9  H91  SING N N 28  
ALB C10 C13  SING N N 29  
ALB C10 H102 SING N N 30  
ALB C10 H101 SING N N 31  
ALB C11 C14  SING N N 32  
ALB C11 H112 SING N N 33  
ALB C11 H111 SING N N 34  
ALB C12 C15  SING N N 35  
ALB C12 H122 SING N N 36  
ALB C12 H121 SING N N 37  
ALB C13 C16  SING N N 38  
ALB C13 H132 SING N N 39  
ALB C13 H131 SING N N 40  
ALB C14 C17  SING N N 41  
ALB C14 H142 SING N N 42  
ALB C14 H141 SING N N 43  
ALB C15 N3   SING N N 44  
ALB C15 H152 SING N N 45  
ALB C15 H151 SING N N 46  
ALB C16 N4   SING N N 47  
ALB C16 H162 SING N N 48  
ALB C16 H161 SING N N 49  
ALB C17 N5   SING N N 50  
ALB C17 H172 SING N N 51  
ALB C17 H171 SING N N 52  
ALB C18 H183 SING N N 53  
ALB C18 H182 SING N N 54  
ALB C18 H181 SING N N 55  
ALB C19 H193 SING N N 56  
ALB C19 H192 SING N N 57  
ALB C19 H191 SING N N 58  
ALB C20 H203 SING N N 59  
ALB C20 H202 SING N N 60  
ALB C20 H201 SING N N 61  
ALB C21 N6   SING N N 62  
ALB C21 O9   DOUB N N 63  
ALB C22 C23  SING N N 64  
ALB C22 C24  SING N N 65  
ALB C22 N6   SING N N 66  
ALB C22 H22  SING N N 67  
ALB C23 O10  SING N N 68  
ALB C23 H232 SING N N 69  
ALB C23 H231 SING N N 70  
ALB C24 N7   SING N N 71  
ALB C24 O11  DOUB N N 72  
ALB C25 C26  SING N N 73  
ALB C25 C27  SING N N 74  
ALB C25 N7   SING N N 75  
ALB C25 H25  SING N N 76  
ALB C26 O12  SING N N 77  
ALB C26 O13  DOUB N N 78  
ALB C27 C31  SING N N 79  
ALB C27 O14  SING N N 80  
ALB C27 H27  SING N N 81  
ALB C28 C29  SING N N 82  
ALB C28 C31  SING N N 83  
ALB C28 O18  SING N N 84  
ALB C28 H28  SING N N 85  
ALB C29 C30  SING N N 86  
ALB C29 O17  SING N N 87  
ALB C29 H29  SING N N 88  
ALB C30 S    SING N N 89  
ALB C30 N9   SING N N 90  
ALB C30 H30  SING N N 91  
ALB C31 S    SING N N 92  
ALB C31 H31  SING N N 93  
ALB C32 N8   SING Y N 94  
ALB C32 N9   SING Y N 95  
ALB C32 O15  DOUB N N 96  
ALB C33 C35  DOUB Y N 97  
ALB C33 N9   SING Y N 98  
ALB C33 H33  SING N N 99  
ALB C34 C35  SING Y N 100 
ALB C34 N8   SING Y N 101 
ALB C34 N11  DOUB N N 102 
ALB C35 H35  SING N N 103 
ALB C36 N8   SING N N 104 
ALB C36 H363 SING N N 105 
ALB C36 H362 SING N N 106 
ALB C36 H361 SING N N 107 
ALB C37 N10  SING N N 108 
ALB C37 N11  SING N N 109 
ALB C37 O16  DOUB N N 110 
ALB FE  O1   SING N N 111 
ALB FE  O3   SING N N 112 
ALB FE  O5   SING N N 113 
ALB FE  O6   SING N N 114 
ALB FE  O7   SING N N 115 
ALB FE  O8   SING N N 116 
ALB N1  H1   SING N N 117 
ALB N2  H2   SING N N 118 
ALB N3  O6   SING N N 119 
ALB N4  O7   SING N N 120 
ALB N5  O8   SING N N 121 
ALB N6  H6N  SING N N 122 
ALB N7  H7N1 SING N N 123 
ALB N10 H1N3 SING N N 124 
ALB N10 H1N2 SING N N 125 
ALB N12 H1N4 SING N N 126 
ALB N12 H1N5 SING N N 127 
ALB O10 H10  SING N N 128 
ALB O12 H12  SING N N 129 
ALB O14 H14  SING N N 130 
ALB O17 H17  SING N N 131 
ALB O18 H18  SING N N 132 
# 
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 
ALB InChI            InChI                1.02b 
;InChI=1/C37H57N12O18S.Fe/c1-17(51)47(65)12-5-8-20(38)30(57)40-21(9-6-13-48(66)18(2)52)31(58)41-22(10-7-14-49(67)19(3)53)32(59)42-23(16-50)33(60)44-25(35(61)62)26(54)29-27(55)28(56)34(68-29)46-15-11-24(43-36(39)63)45(4)37(46)64;/h11,15,20-23,25-29,34,50,54-56H,5-10,12-14,16,38H2,1-4H3,(H2,39,63)(H,40,57)(H,41,58)(H,42,59)(H,44,60)(H,61,62);/q-3;+3/b43-24-;/t20-,21-,22+,23+,25-,26-,27+,28+,29-,34-;/m1./s1/f/h40-42,44,61H,39H2;/rC37H57FeN12O18S/c1-17-48-12-5-8-20(39)30(55)41-21-9-6-13-49-18(2)64-38(63-17,66-48,67-49)65-19(3)50(68-38)14-7-10-22(42-31(21)56)32(57)43-23(16-51)33(58)45-25(35(59)60)26(52)29-27(53)28(54)34(69-29)47-15-11-24(44-36(40)61)46(4)37(47)62/h11,15,20-23,25-29,34,51-54H,5-10,12-14,16,39H2,1-4H3,(H2,40,61)(H,41,55)(H,42,56)(H,43,57)(H,45,58)(H,59,60)/b44-24-/t20-,21-,22+,23+,25-,26-,27+,28+,29-,34-/m1/s1/f/h41-43,45,59H,40H2
;
ALB InChIKey         InChI                1.02b RQZRKFJHRUDTLB-BMLDZKGGDD 
ALB SMILES_CANONICAL CACTVS               3.341 Cn1c(=O)n(ccc1=NC(N)=O)[C@@H]2S[C@@H]([C@@H](O)[C@@H]2O)[C@H](O)[C@@H](NC(=O)[C@H](CO)NC(=O)[C@@H]3CCCN4O[Fe]5|67(|O=C(C)N(CCC[C@@H](N)C(=O)N[C@H](CCCN(O5)C(=O|6)C)C(=O)N3)O7)|O=C4C)C(O)=O 
ALB SMILES           CACTVS               3.341 Cn1c(=O)n(ccc1=NC(N)=O)[CH]2S[CH]([CH](O)[CH]2O)[CH](O)[CH](NC(=O)[CH](CO)NC(=O)[CH]3CCCN4O[Fe]5|67(|O=C(C)N(CCC[CH](N)C(=O)N[CH](CCCN(O5)C(=O|6)C)C(=O)N3)O7)|O=C4C)C(O)=O 
ALB SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 CC1=O[Fe]2345O=C(N(O2)CCC[C@H](C(=O)N[C@@H](CCCN(O3)C(=O4)C)C(=O)N[C@@H](CO)C(=O)N[C@H]([C@H]([C@@H]6[C@H]([C@@H]([C@@H](S6)N7C=CC(=NC(=O)N)N(C7=O)C)O)O)O)C(=O)O)NC(=O)C(CCCN1O5)N)C 
ALB SMILES           "OpenEye OEToolkits" 1.5.0 CC1=O[Fe]2345O=C(N(O2)CCCC(C(=O)NC(CCCN(O3)C(=O4)C)C(=O)NC(CO)C(=O)NC(C(C6C(C(C(S6)N7C=CC(=NC(=O)N)N(C7=O)C)O)O)O)C(=O)O)NC(=O)C(CCCN1O5)N)C 
# 
