data_MLD
# 
_chem_comp.id                                    MLD 
_chem_comp.name                                  GLCNAC(BETA1-4)-MURNAC(1,6-ANHYDRO)-L-ALA-GAMMA-D-GLU-MESO-A2PM-D-ALA 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C37 H59 N7 O20" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         2-ACETAMIDO-2-DEOXY-BETA-D-GLUCOPYRANOSE(BETA1-4)-2-ACETAMIDO-1,6-ANHYDRO-3-O-[(R)-1-CARBOXYETHYL]-2-DEOXY-BETA-D-GLUCOPYRANOSE-L-ALANYL-GAMMA-D-GLUTAMYL-MESO-DIAMINOPIMELYL-D-ALANINE 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2005-11-18 
_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                        921.899 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     MLD 
_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        2F2L 
_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 
MLD CAA  CAA  C 0 1 N N N 30.514 17.557 8.212  10.748  -2.384 0.943  CAA  MLD 1   
MLD CAB  CAB  C 0 1 N N N 31.227 17.779 9.537  10.083  -1.446 -0.031 CAB  MLD 2   
MLD OAC  OAC  O 0 1 N N N 30.966 18.753 10.231 9.293   -1.876 -0.845 OAC  MLD 3   
MLD N2   N2   N 0 1 N N N 32.118 16.844 9.853  10.368  -0.128 0.001  N2   MLD 4   
MLD C2   C2   C 0 1 N N R 32.944 16.871 11.055 9.722   0.783  -0.947 C2   MLD 5   
MLD C3   C3   C 0 1 N N R 34.395 16.689 10.602 10.604  2.021  -1.150 C3   MLD 6   
MLD O3   O3   O 0 1 N N N 34.824 17.727 9.699  11.817  1.646  -1.806 O3   MLD 7   
MLD C4   C4   C 0 1 N N S 35.326 16.541 11.801 9.840   3.029  -2.017 C4   MLD 8   
MLD O4   O4   O 0 1 N N N 36.601 16.187 11.296 10.580  4.249  -2.098 O4   MLD 9   
MLD C5   C5   C 0 1 N N R 34.816 15.416 12.708 8.475   3.299  -1.381 C5   MLD 10  
MLD C6   C6   C 0 1 N N N 35.579 15.222 14.031 7.718   4.330  -2.222 C6   MLD 11  
MLD O6   O6   O 0 1 N N N 35.119 13.981 14.642 6.497   4.676  -1.566 O6   MLD 12  
MLD O5   O5   O 0 1 N N N 33.491 15.756 13.108 7.721   2.090  -1.322 O5   MLD 13  
MLD C1   C1   C 0 1 N N S 32.559 15.749 12.002 8.366   1.224  -0.391 C1   MLD 14  
MLD O1   O1   O 0 1 N N N 31.274 16.009 12.504 7.548   0.073  -0.167 O1   MLD 15  
MLD CA4  CA4  C 0 1 N N S 30.743 14.880 13.238 6.350   0.534  0.462  CA4  MLD 16  
MLD CA5  CA5  C 0 1 N N R 30.279 13.687 12.402 6.530   0.518  1.991  CA5  MLD 17  
MLD OA5  OA5  O 0 1 N N N 28.856 13.363 12.557 6.940   -0.850 2.339  OA5  MLD 18  
MLD CA6  CA6  C 0 1 N N N 30.916 12.560 13.139 5.143   0.645  2.665  CA6  MLD 19  
MLD OA6  OA6  O 0 1 N N N 30.035 12.314 14.217 4.681   -0.709 2.818  OA6  MLD 20  
MLD CA1  CA1  C 0 1 N N R 28.808 13.060 13.961 5.687   -1.564 2.246  CA1  MLD 21  
MLD CA2  CA2  C 0 1 N N R 28.863 14.359 14.781 5.369   -1.748 0.754  CA2  MLD 22  
MLD NAD  NAD  N 0 1 N N N 27.489 14.808 15.093 6.485   -2.428 0.091  NAD  MLD 23  
MLD CAE  CAE  C 0 1 N N N 27.070 15.029 16.326 6.552   -3.774 0.096  CAE  MLD 24  
MLD CAF  CAF  C 0 1 N N N 25.623 15.468 16.426 7.699   -4.474 -0.585 CAF  MLD 25  
MLD OAG  OAG  O 0 1 N N N 27.774 14.915 17.330 5.688   -4.422 0.649  OAG  MLD 26  
MLD CA3  CA3  C 0 1 N N R 29.573 15.470 14.010 5.160   -0.369 0.119  CA3  MLD 27  
MLD OAH  OAH  O 0 1 N N N 30.096 16.514 14.904 3.958   0.213  0.628  OAH  MLD 28  
MLD CAI  CAI  C 0 1 N N R 29.266 17.698 14.988 2.901   -0.194 -0.243 CAI  MLD 29  
MLD CAJ  CAJ  C 0 1 N N N 29.639 18.743 13.962 2.744   0.831  -1.368 CAJ  MLD 30  
MLD CAL  CAL  C 0 1 N N N 29.418 18.320 16.392 1.614   -0.284 0.537  CAL  MLD 31  
MLD OAM  OAM  O 0 1 N N N 28.831 19.375 16.605 1.584   0.061  1.699  OAM  MLD 32  
MLD N    N    N 0 1 N N N 30.154 17.688 17.306 0.497   -0.748 -0.058 N    MLD 33  
MLD CA   CA   C 0 1 N N S 30.339 18.164 18.683 -0.754  -0.836 0.700  CA   MLD 34  
MLD CB   CB   C 0 1 N N N 29.195 17.547 19.495 -1.470  0.516  0.660  CB   MLD 35  
MLD C    C    C 0 1 N N N 31.676 17.591 19.186 -1.638  -1.892 0.088  C    MLD 36  
MLD O    O    O 0 1 N N N 31.904 16.382 19.096 -1.261  -2.510 -0.884 O    MLD 37  
MLD NAN  NAN  N 0 1 N N N 32.521 18.497 19.671 -2.849  -2.149 0.623  NAN  MLD 38  
MLD CAO  CAO  C 0 1 N N R 33.859 18.208 20.211 -3.708  -3.175 0.029  CAO  MLD 39  
MLD CAP  CAP  C 0 1 N N N 34.931 19.177 19.615 -3.336  -4.526 0.584  CAP  MLD 40  
MLD OBA  OBA  O 0 1 N N N 35.972 19.288 20.268 -3.996  -5.623 0.180  OBA  MLD 41  
MLD OAQ  OAQ  O 0 1 N N N 34.697 19.814 18.559 -2.444  -4.621 1.394  OAQ  MLD 42  
MLD CBB  CBB  C 0 1 N N N 33.861 18.503 21.707 -5.170  -2.872 0.362  CBB  MLD 43  
MLD CBC  CBC  C 0 1 N N N 33.024 17.556 22.550 -5.584  -1.560 -0.307 CBC  MLD 44  
MLD CBD  CBD  C 0 1 N N N 33.199 17.928 24.033 -7.024  -1.260 0.022  CBD  MLD 45  
MLD OBE  OBE  O 0 1 N N N 33.512 19.068 24.379 -7.657  -2.022 0.722  OBE  MLD 46  
MLD NBF  NBF  N 0 1 N N N 32.995 16.946 24.885 -7.609  -0.147 -0.463 NBF  MLD 47  
MLD CBG  CBG  C 0 1 N N S 33.120 17.134 26.336 -9.009  0.144  -0.144 CBG  MLD 48  
MLD CBH  CBH  C 0 1 N N N 34.596 17.385 26.705 -9.906  -0.577 -1.116 CBH  MLD 49  
MLD OBI  OBI  O 0 1 N N N 35.497 16.707 26.214 -9.424  -1.265 -1.991 OBI  MLD 50  
MLD NBJ  NBJ  N 0 1 N N N 34.803 18.398 27.544 -11.245 -0.456 -1.015 NBJ  MLD 51  
MLD CBK  CBK  C 0 1 N N R 36.138 18.795 28.045 -12.117 -1.156 -1.961 CBK  MLD 52  
MLD CBL  CBL  C 0 1 N N N 36.101 18.766 29.577 -12.284 -0.310 -3.224 CBL  MLD 53  
MLD CBM  CBM  C 0 1 N N N 36.578 20.208 27.605 -13.466 -1.383 -1.327 CBM  MLD 54  
MLD OBO  OBO  O 0 1 N N N 35.687 21.051 27.322 -13.676 -0.999 -0.201 OBO  MLD 55  
MLD OBN  OBN  O 0 1 N N N 37.817 20.416 27.584 -14.433 -2.012 -2.014 OBN  MLD 56  
MLD CBP  CBP  C 0 1 N N N 32.548 15.892 27.040 -9.253  1.651  -0.245 CBP  MLD 57  
MLD CBQ  CBQ  C 0 1 N N N 32.276 16.149 28.533 -8.434  2.373  0.827  CBQ  MLD 58  
MLD CBR  CBR  C 0 1 N N N 31.566 14.956 29.178 -8.678  3.880  0.726  CBR  MLD 59  
MLD CBS  CBS  C 0 1 N N R 30.795 15.329 30.446 -7.860  4.602  1.799  CBS  MLD 60  
MLD CBT  CBT  C 0 1 N N N 29.536 16.119 30.063 -8.193  6.072  1.780  CBT  MLD 61  
MLD OBV  OBV  O 0 1 N N N 28.609 15.473 29.547 -7.455  6.851  1.224  OBV  MLD 62  
MLD OBU  OBU  O 0 1 N N N 29.525 17.344 30.300 -9.308  6.515  2.380  OBU  MLD 63  
MLD NBW  NBW  N 0 1 N N N 31.648 16.137 31.326 -6.428  4.421  1.526  NBW  MLD 64  
MLD HAA1 1HAA H 0 0 N N N 30.861 16.615 7.763  11.419  -1.819 1.590  HAA1 MLD 65  
MLD HAA2 2HAA H 0 0 N N N 30.737 18.392 7.532  9.987   -2.875 1.550  HAA2 MLD 66  
MLD HAA3 3HAA H 0 0 N N N 29.429 17.503 8.383  11.316  -3.134 0.395  HAA3 MLD 67  
MLD HN2  HN2  H 0 1 N N N 32.229 16.073 9.226  11.000  0.216  0.651  HN2  MLD 68  
MLD H2   H2   H 0 1 N N N 32.805 17.821 11.592 9.579   0.277  -1.901 H2   MLD 69  
MLD H3   H3   H 0 1 N N N 34.445 15.752 10.027 10.834  2.470  -0.184 H3   MLD 70  
MLD HO3  HO3  H 0 1 N N N 34.918 18.543 10.176 12.332  2.456  -1.924 HO3  MLD 71  
MLD H4   H4   H 0 1 N N N 35.371 17.475 12.381 9.702   2.619  -3.017 H4   MLD 72  
MLD HO4  HO4  H 0 1 N N N 36.557 16.108 10.350 10.061  4.854  -2.645 HO4  MLD 73  
MLD H5   H5   H 0 1 N N N 34.926 14.497 12.113 8.615   3.688  -0.372 H5   MLD 74  
MLD H61  1H6  H 0 1 N N N 35.392 16.070 14.706 8.333   5.222  -2.341 H61  MLD 75  
MLD H62  2H6  H 0 1 N N N 36.660 15.165 13.835 7.497   3.907  -3.202 H62  MLD 76  
MLD HO6  HO6  H 0 1 N N N 35.019 13.315 13.972 6.053   5.326  -2.128 HO6  MLD 77  
MLD H1   H1   H 0 1 N N N 32.577 14.780 11.482 8.515   1.751  0.552  H1   MLD 78  
MLD HA4  HA4  H 0 1 N N N 31.541 14.442 13.855 6.129   1.548  0.130  HA4  MLD 79  
MLD HA5  HA5  H 0 1 N N N 30.500 13.869 11.340 7.238   1.271  2.339  HA5  MLD 80  
MLD HA61 1HA6 H 0 0 N N N 31.936 12.800 13.475 4.462   1.208  2.027  HA61 MLD 81  
MLD HA62 2HA6 H 0 0 N N N 31.022 11.672 12.498 5.238   1.126  3.638  HA62 MLD 82  
MLD HA1  HA1  H 0 1 N N N 27.893 12.513 14.230 5.736   -2.522 2.762  HA1  MLD 83  
MLD HA2  HA2  H 0 1 N N N 29.422 14.151 15.705 4.462   -2.342 0.644  HA2  MLD 84  
MLD HNAD HNAD H 0 0 N N N 26.849 14.950 14.338 7.176   -1.910 -0.351 HNAD MLD 85  
MLD HAF1 1HAF H 0 0 N N N 24.978 14.714 15.951 8.369   -3.733 -1.022 HAF1 MLD 86  
MLD HAF2 2HAF H 0 0 N N N 25.497 16.434 15.915 8.245   -5.072 0.145  HAF2 MLD 87  
MLD HAF3 3HAF H 0 0 N N N 25.344 15.574 17.485 7.314   -5.124 -1.371 HAF3 MLD 88  
MLD HA3  HA3  H 0 1 N N N 28.834 15.924 13.333 5.083   -0.474 -0.963 HA3  MLD 89  
MLD HAI  HAI  H 0 1 N N N 28.230 17.385 14.793 3.136   -1.169 -0.670 HAI  MLD 90  
MLD HAJ1 1HAJ H 0 0 N N N 28.859 18.791 13.188 3.675   0.897  -1.932 HAJ1 MLD 91  
MLD HAJ2 2HAJ H 0 0 N N N 30.600 18.475 13.498 1.938   0.521  -2.033 HAJ2 MLD 92  
MLD HAJ3 3HAJ H 0 0 N N N 29.730 19.723 14.453 2.509   1.806  -0.941 HAJ3 MLD 93  
MLD HN   HN   H 0 1 N N N 30.608 16.838 17.038 0.521   -1.024 -0.988 HN   MLD 94  
MLD HA   HA   H 0 1 N N N 30.343 19.261 18.764 -0.534  -1.100 1.734  HA   MLD 95  
MLD HB1  1HB  H 0 1 N N N 28.916 16.577 19.057 -2.401  0.450  1.223  HB1  MLD 96  
MLD HB2  2HB  H 0 1 N N N 28.326 18.222 19.476 -0.830  1.279  1.102  HB2  MLD 97  
MLD HB3  3HB  H 0 1 N N N 29.521 17.399 20.535 -1.690  0.780  -0.375 HB3  MLD 98  
MLD HNAN HNAN H 0 0 N N N 32.223 19.451 19.668 -3.150  -1.654 1.401  HNAN MLD 99  
MLD HAO  HAO  H 0 1 N N N 34.090 17.160 19.969 -3.576  -3.179 -1.053 HAO  MLD 100 
MLD HOBA HOBA H 0 0 N N N 36.545 19.918 19.847 -3.757  -6.489 0.537  HOBA MLD 101 
MLD HBB1 1HBB H 0 0 N N N 33.415 19.501 21.827 -5.285  -2.780 1.442  HBB1 MLD 102 
MLD HBB2 2HBB H 0 0 N N N 34.901 18.433 22.059 -5.802  -3.681 -0.003 HBB2 MLD 103 
MLD HBC1 1HBC H 0 0 N N N 33.351 16.519 22.384 -5.470  -1.651 -1.387 HBC1 MLD 104 
MLD HBC2 2HBC H 0 0 N N N 31.965 17.646 22.268 -4.953  -0.750 0.058  HBC2 MLD 105 
MLD HNBF HNBF H 0 0 N N N 32.747 16.043 24.533 -7.103  0.462  -1.023 HNBF MLD 106 
MLD HBG  HBG  H 0 1 N N N 32.550 18.015 26.668 -9.228  -0.192 0.870  HBG  MLD 107 
MLD HNBJ HNBJ H 0 0 N N N 34.009 18.922 27.854 -11.630 0.095  -0.316 HNBJ MLD 108 
MLD HBK  HBK  H 0 1 N N N 36.863 18.085 27.620 -11.673 -2.116 -2.223 HBK  MLD 109 
MLD HBL1 1HBL H 0 0 N N N 35.574 17.861 29.914 -11.308 -0.145 -3.683 HBL1 MLD 110 
MLD HBL2 2HBL H 0 0 N N N 35.573 19.657 29.948 -12.933 -0.831 -3.928 HBL2 MLD 111 
MLD HBL3 3HBL H 0 0 N N N 37.129 18.759 29.969 -12.728 0.651  -2.962 HBL3 MLD 112 
MLD HOBN HOBN H 0 0 N N N 37.983 21.313 27.320 -15.298 -2.158 -1.607 HOBN MLD 113 
MLD HBP1 1HBP H 0 0 N N N 33.291 15.084 26.963 -8.950  2.002  -1.231 HBP1 MLD 114 
MLD HBP2 2HBP H 0 0 N N N 31.601 15.617 26.553 -10.312 1.858  -0.094 HBP2 MLD 115 
MLD HBQ1 1HBQ H 0 0 N N N 31.627 17.033 28.623 -8.737  2.021  1.814  HBQ1 MLD 116 
MLD HBQ2 2HBQ H 0 0 N N N 33.234 16.314 29.047 -7.375  2.165  0.677  HBQ2 MLD 117 
MLD HBR1 1HBR H 0 0 N N N 32.339 14.228 29.465 -8.375  4.232  -0.260 HBR1 MLD 118 
MLD HBR2 2HBR H 0 0 N N N 30.852 14.544 28.449 -9.737  4.088  0.877  HBR2 MLD 119 
MLD HBS  HBS  H 0 1 N N N 30.500 14.413 30.980 -8.098  4.188  2.778  HBS  MLD 120 
MLD HOBU HOBU H 0 0 N N N 28.694 17.713 30.024 -9.522  7.458  2.368  HOBU MLD 121 
MLD HBW1 1HBW H 0 0 N N N 31.190 17.002 31.531 -6.271  3.427  1.446  HBW1 MLD 122 
MLD HBW2 2HBW H 0 0 N N N 32.519 16.321 30.870 -6.253  4.817  0.615  HBW2 MLD 123 
# 
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 
MLD CAA CAB  SING N N 1   
MLD CAA HAA1 SING N N 2   
MLD CAA HAA2 SING N N 3   
MLD CAA HAA3 SING N N 4   
MLD CAB OAC  DOUB N N 5   
MLD CAB N2   SING N N 6   
MLD N2  C2   SING N N 7   
MLD N2  HN2  SING N N 8   
MLD C2  C3   SING N N 9   
MLD C2  C1   SING N N 10  
MLD C2  H2   SING N N 11  
MLD C3  O3   SING N N 12  
MLD C3  C4   SING N N 13  
MLD C3  H3   SING N N 14  
MLD O3  HO3  SING N N 15  
MLD C4  O4   SING N N 16  
MLD C4  C5   SING N N 17  
MLD C4  H4   SING N N 18  
MLD O4  HO4  SING N N 19  
MLD C5  C6   SING N N 20  
MLD C5  O5   SING N N 21  
MLD C5  H5   SING N N 22  
MLD C6  O6   SING N N 23  
MLD C6  H61  SING N N 24  
MLD C6  H62  SING N N 25  
MLD O6  HO6  SING N N 26  
MLD O5  C1   SING N N 27  
MLD C1  O1   SING N N 28  
MLD C1  H1   SING N N 29  
MLD O1  CA4  SING N N 30  
MLD CA4 CA5  SING N N 31  
MLD CA4 CA3  SING N N 32  
MLD CA4 HA4  SING N N 33  
MLD CA5 OA5  SING N N 34  
MLD CA5 CA6  SING N N 35  
MLD CA5 HA5  SING N N 36  
MLD OA5 CA1  SING N N 37  
MLD CA6 OA6  SING N N 38  
MLD CA6 HA61 SING N N 39  
MLD CA6 HA62 SING N N 40  
MLD OA6 CA1  SING N N 41  
MLD CA1 CA2  SING N N 42  
MLD CA1 HA1  SING N N 43  
MLD CA2 NAD  SING N N 44  
MLD CA2 CA3  SING N N 45  
MLD CA2 HA2  SING N N 46  
MLD NAD CAE  SING N N 47  
MLD NAD HNAD SING N N 48  
MLD CAE CAF  SING N N 49  
MLD CAE OAG  DOUB N N 50  
MLD CAF HAF1 SING N N 51  
MLD CAF HAF2 SING N N 52  
MLD CAF HAF3 SING N N 53  
MLD CA3 OAH  SING N N 54  
MLD CA3 HA3  SING N N 55  
MLD OAH CAI  SING N N 56  
MLD CAI CAJ  SING N N 57  
MLD CAI CAL  SING N N 58  
MLD CAI HAI  SING N N 59  
MLD CAJ HAJ1 SING N N 60  
MLD CAJ HAJ2 SING N N 61  
MLD CAJ HAJ3 SING N N 62  
MLD CAL OAM  DOUB N N 63  
MLD CAL N    SING N N 64  
MLD N   CA   SING N N 65  
MLD N   HN   SING N N 66  
MLD CA  CB   SING N N 67  
MLD CA  C    SING N N 68  
MLD CA  HA   SING N N 69  
MLD CB  HB1  SING N N 70  
MLD CB  HB2  SING N N 71  
MLD CB  HB3  SING N N 72  
MLD C   O    DOUB N N 73  
MLD C   NAN  SING N N 74  
MLD NAN CAO  SING N N 75  
MLD NAN HNAN SING N N 76  
MLD CAO CAP  SING N N 77  
MLD CAO CBB  SING N N 78  
MLD CAO HAO  SING N N 79  
MLD CAP OBA  SING N N 80  
MLD CAP OAQ  DOUB N N 81  
MLD OBA HOBA SING N N 82  
MLD CBB CBC  SING N N 83  
MLD CBB HBB1 SING N N 84  
MLD CBB HBB2 SING N N 85  
MLD CBC CBD  SING N N 86  
MLD CBC HBC1 SING N N 87  
MLD CBC HBC2 SING N N 88  
MLD CBD OBE  DOUB N N 89  
MLD CBD NBF  SING N N 90  
MLD NBF CBG  SING N N 91  
MLD NBF HNBF SING N N 92  
MLD CBG CBH  SING N N 93  
MLD CBG CBP  SING N N 94  
MLD CBG HBG  SING N N 95  
MLD CBH OBI  DOUB N N 96  
MLD CBH NBJ  SING N N 97  
MLD NBJ CBK  SING N N 98  
MLD NBJ HNBJ SING N N 99  
MLD CBK CBL  SING N N 100 
MLD CBK CBM  SING N N 101 
MLD CBK HBK  SING N N 102 
MLD CBL HBL1 SING N N 103 
MLD CBL HBL2 SING N N 104 
MLD CBL HBL3 SING N N 105 
MLD CBM OBO  DOUB N N 106 
MLD CBM OBN  SING N N 107 
MLD OBN HOBN SING N N 108 
MLD CBP CBQ  SING N N 109 
MLD CBP HBP1 SING N N 110 
MLD CBP HBP2 SING N N 111 
MLD CBQ CBR  SING N N 112 
MLD CBQ HBQ1 SING N N 113 
MLD CBQ HBQ2 SING N N 114 
MLD CBR CBS  SING N N 115 
MLD CBR HBR1 SING N N 116 
MLD CBR HBR2 SING N N 117 
MLD CBS CBT  SING N N 118 
MLD CBS NBW  SING N N 119 
MLD CBS HBS  SING N N 120 
MLD CBT OBV  DOUB N N 121 
MLD CBT OBU  SING N N 122 
MLD OBU HOBU SING N N 123 
MLD NBW HBW1 SING N N 124 
MLD NBW HBW2 SING N N 125 
# 
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 
MLD SMILES           ACDLabs              10.04 O=C(O)C(NC(=O)C(NC(=O)CCC(C(=O)O)NC(=O)C(NC(=O)C(OC3C(OC1OC(CO)C(O)C(O)C1NC(=O)C)C2OC(OC2)C3NC(=O)C)C)C)CCCC(C(=O)O)N)C 
MLD InChI            InChI                1.02b 
;InChI=1/C37H59N7O20/c1-13(30(51)44-20(35(58)59)9-10-23(48)43-19(8-6-7-18(38)34(56)57)32(53)40-14(2)33(54)55)39-31(52)15(3)61-29-25(42-17(5)47)36-60-12-22(63-36)28(29)64-37-24(41-16(4)46)27(50)26(49)21(11-45)62-37/h13-15,18-22,24-29,36-37,45,49-50H,6-12,38H2,1-5H3,(H,39,52)(H,40,53)(H,41,46)(H,42,47)(H,43,48)(H,44,51)(H,54,55)(H,56,57)(H,58,59)/t13-,14+,15+,18+,19-,20+,21+,22+,24+,25+,26+,27+,28+,29+,36+,37-/m0/s1/f/h39-44,54,56,58H
;
MLD InChIKey         InChI                1.02b UPFMKPIBAIPLHT-AAOXQRJCDV 
MLD SMILES_CANONICAL CACTVS               3.341 C[C@@H](NC(=O)[C@H](CCC[C@@H](N)C(O)=O)NC(=O)CC[C@@H](NC(=O)[C@H](C)NC(=O)[C@@H](C)O[C@@H]1[C@@H](NC(C)=O)[C@@H]2OC[C@@H](O2)[C@H]1O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3NC(C)=O)C(O)=O)C(O)=O 
MLD SMILES           CACTVS               3.341 C[CH](NC(=O)[CH](CCC[CH](N)C(O)=O)NC(=O)CC[CH](NC(=O)[CH](C)NC(=O)[CH](C)O[CH]1[CH](NC(C)=O)[CH]2OC[CH](O2)[CH]1O[CH]3O[CH](CO)[CH](O)[CH](O)[CH]3NC(C)=O)C(O)=O)C(O)=O 
MLD SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 C[C@@H](C(=O)N[C@H](CCC(=O)N[C@@H](CCC[C@H](C(=O)O)N)C(=O)N[C@H](C)C(=O)O)C(=O)O)NC(=O)[C@@H](C)O[C@@H]1[C@H]([C@@H]2OC[C@H]([C@H]1O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)NC(=O)C)O2)NC(=O)C 
MLD SMILES           "OpenEye OEToolkits" 1.5.0 CC(C(=O)NC(CCC(=O)NC(CCCC(C(=O)O)N)C(=O)NC(C)C(=O)O)C(=O)O)NC(=O)C(C)OC1C(C2OCC(C1OC3C(C(C(C(O3)CO)O)O)NC(=O)C)O2)NC(=O)C 
# 
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 
MLD "SYSTEMATIC NAME" ACDLabs              10.04 
;(2R,5S,10R,13S,16R)-16-{[(1R,2S,3R,4R,5R)-4-(acetylamino)-2-{[(2S,3R,4R,5S,6R)-3-(acetylamino)-4,5-dihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl]oxy}-6,8-dioxabicyclo[3.2.1]oct-3-yl]oxy}-5-[(4R)-4-amino-4-carboxybutyl]-10-carboxy-2,13-dimethyl-4,7,12,15-tetraoxo-3,6,11,14-tetraazaheptadecan-1-oic acid (non-preferred name)
;
MLD "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 
;(2R,6S)-6-[[(4R)-4-[[(2S)-2-[[(2R)-2-[[(1R,2S,3R,4R,5R)-4-acetamido-2-[(2S,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6,8-dioxabicyclo[3.2.1]octan-3-yl]oxy]propanoyl]amino]propanoyl]amino]-5-hydroxy-5-oxo-pentanoyl]amino]-2-amino-7-[[(2R)-1-hydroxy-1-oxo-propan-2-yl]amino]-7-oxo-heptanoic acid
;
# 
