data_ARY
# 
_chem_comp.id                                    ARY 
_chem_comp.name                                  "ARYLOMYCIN A2" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAD 
_chem_comp.formula                               "C42 H60 N6 O11" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         
N-METHYL-N-(10-METHYLUNDECANOYL)-D-SERYL-L-ALANYL-N~1~-[(7S,10S,13S)-13-CARBOXY-3,18-DIHYDROXY-10-METHYL-8,11-DIOXO-9,12-DIAZATRICYCLO[13.3.1.1~2,6~]ICOSA-1(19),2(20),3,5,15,17-HEXAEN-7-YL]-N~1~-METHYLGLYCINAMIDE 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2004-06-07 
_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                        824.959 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     ARY 
_chem_comp.pdbx_model_coordinates_details        ? 
_chem_comp.pdbx_model_coordinates_missing_flag   Y 
_chem_comp.pdbx_ideal_coordinates_details        ? 
_chem_comp.pdbx_ideal_coordinates_missing_flag   N 
_chem_comp.pdbx_model_coordinates_db_code        ? 
_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 
ARY C50  C50  C 0 1 N N N ?      ?      ?      1.630  -15.295 2.982  C50  ARY 1   
ARY C51  C51  C 0 1 N N N ?      ?      ?      1.221  -16.033 1.703  C51  ARY 2   
ARY C52  C52  C 0 1 N N N ?      ?      ?      1.452  -17.541 1.835  C52  ARY 3   
ARY C53  C53  C 0 1 N N N ?      ?      ?      1.008  -18.282 0.572  C53  ARY 4   
ARY C54  C54  C 0 1 N N N ?      ?      ?      1.134  -19.804 0.684  C54  ARY 5   
ARY C55  C55  C 0 1 N N N ?      ?      ?      0.658  -20.601 -0.535 C55  ARY 6   
ARY C56  C56  C 0 1 N N N ?      ?      ?      0.838  -22.121 -0.447 C56  ARY 7   
ARY C57  C57  C 0 1 N N N ?      ?      ?      0.413  -22.918 -1.695 C57  ARY 8   
ARY C58  C58  C 0 1 N N N ?      ?      ?      1.168  -22.479 -2.950 C58  ARY 9   
ARY C59  C59  C 0 1 N N N ?      ?      ?      -1.094 -22.763 -1.917 C59  ARY 10  
ARY C48  C48  C 0 1 N N N -2.375 59.171 3.829  1.442  -13.780 2.867  C48  ARY 11  
ARY C46  C46  C 0 1 N N N -2.146 58.077 4.875  1.837  -13.011 4.124  C46  ARY 12  
ARY O47  O47  O 0 1 N N N -1.496 58.330 5.886  2.271  -13.606 5.114  O47  ARY 13  
ARY N1   N1   N 0 1 N N N -2.656 56.872 4.625  1.677  -11.611 4.051  N1   ARY 14  
ARY C49  C49  C 0 1 N N N -3.370 56.694 3.353  1.156  -10.950 2.850  C49  ARY 15  
ARY C2   C2   C 0 1 N N R -2.458 55.783 5.592  2.014  -10.747 5.152  C2   ARY 16  
ARY C3   C3   C 0 1 N N N -1.179 55.005 5.278  0.804  -9.962  5.648  C3   ARY 17  
ARY O4   O4   O 0 1 N N N -1.271 54.552 3.925  -0.231 -10.853 6.048  O4   ARY 18  
ARY C5   C5   C 0 1 N N N -3.619 54.791 5.668  3.146  -9.827  4.707  C5   ARY 19  
ARY O6   O6   O 0 1 N N N -4.213 54.412 4.661  3.582  -9.810  3.557  O6   ARY 20  
ARY N7   N7   N 0 1 N N N -3.863 54.360 6.901  3.584  -8.996  5.731  N7   ARY 21  
ARY C8   C8   C 0 1 N N R -4.903 53.362 7.176  4.616  -8.008  5.552  C8   ARY 22  
ARY C9   C9   C 0 1 N N N -5.454 53.651 8.573  5.388  -7.774  6.840  C9   ARY 23  
ARY C10  C10  C 0 1 N N N -4.195 52.006 7.112  3.957  -6.722  5.071  C10  ARY 24  
ARY O11  O11  O 0 1 N N N -3.047 51.883 7.538  2.836  -6.367  5.431  O11  ARY 25  
ARY N12  N12  N 0 1 N N N -4.877 51.015 6.547  4.746  -6.031  4.155  N12  ARY 26  
ARY C13  C13  C 0 1 N N N -4.303 49.670 6.391  4.327  -4.811  3.526  C13  ARY 27  
ARY C14  C14  C 0 1 N N N -3.869 49.007 7.703  3.595  -5.120  2.232  C14  ARY 28  
ARY O15  O15  O 0 1 N N N -3.982 49.590 8.780  3.434  -6.285  1.860  O15  ARY 29  
ARY N16  N16  N 0 1 N N N -3.268 47.825 7.569  3.135  -3.992  1.519  N16  ARY 30  
ARY C17  C17  C 0 1 N N N -3.011 47.364 6.195  3.351  -2.625  2.004  C17  ARY 31  
ARY C18  C18  C 0 1 N N S -2.861 47.060 8.757  2.422  -4.114  0.269  C18  ARY 32  
ARY C26  C26  C 0 1 N N N -1.339 47.009 8.927  3.306  -3.482  -0.817 C26  ARY 33  
ARY O27  O27  O 0 1 N N N -0.561 47.416 8.067  4.228  -2.710  -0.555 O27  ARY 34  
ARY N28  N28  N 0 1 N N N -0.965 46.454 10.076 2.911  -3.823  -2.112 N28  ARY 35  
ARY C29  C29  C 0 1 N N S 0.426  46.234 10.495 3.500  -3.202  -3.293 C29  ARY 36  
ARY C30  C30  C 0 1 N N N 0.901  47.412 11.352 4.616  -4.075  -3.853 C30  ARY 37  
ARY C31  C31  C 0 1 N N N 0.431  44.935 11.304 2.404  -3.009  -4.346 C31  ARY 38  
ARY O32  O32  O 0 1 N N N -0.130 44.873 12.398 1.842  -3.959  -4.890 O32  ARY 39  
ARY N33  N33  N 0 1 N N N 1.036  43.905 10.717 2.117  -1.670  -4.591 N33  ARY 40  
ARY C34  C34  C 0 1 N N S 1.113  42.574 11.338 1.247  -1.206  -5.668 C34  ARY 41  
ARY C43  C43  C 0 1 N N N 2.250  42.501 12.361 1.541  0.253   -5.843 C43  ARY 42  
ARY O45  O45  O 0 1 N N N 2.297  41.568 13.161 1.460  0.605   -7.150 O45  ARY 43  
ARY O44  O44  O 0 1 N N N 3.115  43.375 12.391 1.815  1.028   -4.938 O44  ARY 44  
ARY C35  C35  C 0 1 N N N 1.308  41.503 10.261 -0.264 -1.437  -5.487 C35  ARY 45  
ARY C36  C36  C 0 1 Y N N 0.139  41.413 9.276  -0.850 -0.947  -4.186 C36  ARY 46  
ARY C38  C38  C 0 1 Y N N -0.897 42.340 9.310  -0.697 -1.731  -3.042 C38  ARY 47  
ARY C37  C37  C 0 1 Y N N 0.114  40.398 8.321  -1.522 0.270   -4.067 C37  ARY 48  
ARY C39  C39  C 0 1 Y N N -0.936 40.319 7.412  -2.012 0.686   -2.823 C39  ARY 49  
ARY C41  C41  C 0 1 Y N N -1.968 41.250 7.448  -1.810 -0.092  -1.676 C41  ARY 50  
ARY O42  O42  O 0 1 N N N -2.974 41.198 6.535  -2.381 0.334   -0.515 O42  ARY 51  
ARY C40  C40  C 0 1 Y N N -1.951 42.268 8.402  -1.124 -1.304  -1.769 C40  ARY 52  
ARY C22  C22  C 0 1 Y N N -2.916 43.260 8.409  -0.751 -2.130  -0.614 C22  ARY 53  
ARY C20  C20  C 0 1 Y N N -2.485 44.578 8.519  0.597  -2.518  -0.501 C20  ARY 54  
ARY C19  C19  C 0 1 Y N N -3.389 45.629 8.626  1.021  -3.533  0.360  C19  ARY 55  
ARY C21  C21  C 0 1 Y N N -4.752 45.354 8.604  0.072  -4.067  1.240  C21  ARY 56  
ARY C23  C23  C 0 1 Y N N -5.195 44.037 8.481  -1.253 -3.613  1.225  C23  ARY 57  
ARY C24  C24  C 0 1 Y N N -4.285 42.992 8.385  -1.671 -2.661  0.290  C24  ARY 58  
ARY O25  O25  O 0 1 N N N -4.730 41.714 8.251  -2.959 -2.224  0.359  O25  ARY 59  
ARY H501 1H50 H 0 0 N N N ?      ?      ?      2.689  -15.498 3.181  H501 ARY 60  
ARY H502 2H50 H 0 0 N N N ?      ?      ?      1.065  -15.686 3.837  H502 ARY 61  
ARY H511 1H51 H 0 0 N N N ?      ?      ?      0.164  -15.846 1.480  H511 ARY 62  
ARY H512 2H51 H 0 0 N N N ?      ?      ?      1.802  -15.647 0.856  H512 ARY 63  
ARY H521 1H52 H 0 0 N N N ?      ?      ?      2.516  -17.724 2.024  H521 ARY 64  
ARY H522 2H52 H 0 0 N N N ?      ?      ?      0.897  -17.923 2.700  H522 ARY 65  
ARY H531 1H53 H 0 0 N N N ?      ?      ?      1.577  -17.918 -0.291 H531 ARY 66  
ARY H532 2H53 H 0 0 N N N ?      ?      ?      -0.043 -18.043 0.369  H532 ARY 67  
ARY H541 1H54 H 0 0 N N N ?      ?      ?      2.184  -20.059 0.872  H541 ARY 68  
ARY H542 2H54 H 0 0 N N N ?      ?      ?      0.583  -20.135 1.572  H542 ARY 69  
ARY H551 1H55 H 0 0 N N N ?      ?      ?      -0.404 -20.389 -0.713 H551 ARY 70  
ARY H552 2H55 H 0 0 N N N ?      ?      ?      1.180  -20.223 -1.422 H552 ARY 71  
ARY H561 1H56 H 0 0 N N N ?      ?      ?      0.265  -22.479 0.419  H561 ARY 72  
ARY H562 2H56 H 0 0 N N N ?      ?      ?      1.889  -22.342 -0.220 H562 ARY 73  
ARY H57  H57  H 0 1 N N N ?      ?      ?      0.611  -23.983 -1.529 H57  ARY 74  
ARY H581 1H58 H 0 0 N N N ?      ?      ?      2.238  -22.688 -2.865 H581 ARY 75  
ARY H582 2H58 H 0 0 N N N ?      ?      ?      0.801  -23.017 -3.831 H582 ARY 76  
ARY H583 3H58 H 0 0 N N N ?      ?      ?      1.043  -21.406 -3.134 H583 ARY 77  
ARY H591 1H59 H 0 0 N N N ?      ?      ?      -1.423 -23.353 -2.779 H591 ARY 78  
ARY H592 2H59 H 0 0 N N N ?      ?      ?      -1.364 -21.717 -2.100 H592 ARY 79  
ARY H593 3H59 H 0 0 N N N ?      ?      ?      -1.654 -23.110 -1.043 H593 ARY 80  
ARY H481 1H48 H 0 0 N N N -1.848 60.046 3.421  2.081  -13.419 2.052  H481 ARY 81  
ARY H482 2H48 H 0 0 N N N -3.009 60.039 3.594  0.399  -13.561 2.617  H482 ARY 82  
ARY H491 1H49 H 0 0 N N N -4.453 56.650 3.543  0.079  -10.791 2.945  H491 ARY 83  
ARY H492 2H49 H 0 0 N N N -3.149 57.541 2.687  1.344  -11.567 1.967  H492 ARY 84  
ARY H493 3H49 H 0 0 N N N -3.043 55.758 2.877  1.643  -9.981  2.711  H493 ARY 85  
ARY H2   H2   H 0 1 N N N -2.388 56.283 6.569  2.381  -11.398 5.954  H2   ARY 86  
ARY H31  1H3  H 0 1 N N N -0.301 55.656 5.400  0.407  -9.313  4.861  H31  ARY 87  
ARY H32  2H3  H 0 1 N N N -1.068 54.152 5.964  1.073  -9.343  6.511  H32  ARY 88  
ARY HO4  HO4  H 0 1 N N N -1.291 55.301 3.341  -0.371 -11.466 5.310  HO4  ARY 89  
ARY HN7  HN7  H 0 1 N N N -3.324 54.725 7.660  3.139  -9.061  6.645  HN7  ARY 90  
ARY H8   H8   H 0 1 N N N -5.744 53.379 6.467  5.286  -8.389  4.773  H8   ARY 91  
ARY H91  1H9  H 0 1 N N N -4.622 53.720 9.289  5.305  -6.732  7.170  H91  ARY 92  
ARY H92  2H9  H 0 1 N N N -6.006 54.602 8.560  5.011  -8.408  7.650  H92  ARY 93  
ARY H93  3H9  H 0 1 N N N -6.131 52.838 8.875  6.452  -7.995  6.703  H93  ARY 94  
ARY H12  H12  H 0 1 N N N -5.806 51.189 6.219  5.681  -6.385  3.949  H12  ARY 95  
ARY H131 1H13 H 0 0 N N N -5.068 49.030 5.927  5.223  -4.219  3.323  H131 ARY 96  
ARY H132 2H13 H 0 0 N N N -3.396 49.783 5.780  3.665  -4.291  4.223  H132 ARY 97  
ARY H171 1H17 H 0 0 N N N -2.947 48.232 5.522  4.398  -2.341  1.872  H171 ARY 98  
ARY H172 2H17 H 0 0 N N N -2.063 46.807 6.167  3.098  -2.556  3.065  H172 ARY 99  
ARY H173 3H17 H 0 0 N N N -3.832 46.708 5.869  2.723  -1.923  1.448  H173 ARY 100 
ARY H18  H18  H 0 1 N N N -3.280 47.565 9.640  2.347  -5.187  0.053  H18  ARY 101 
ARY H28  H28  H 0 1 N N N -1.687 46.164 10.704 2.163  -4.498  -2.243 H28  ARY 102 
ARY H29  H29  H 0 1 N N N 1.106  46.159 9.633  3.929  -2.236  -3.008 H29  ARY 103 
ARY H301 1H30 H 0 0 N N N 1.015  47.084 12.396 5.400  -4.223  -3.104 H301 ARY 104 
ARY H302 2H30 H 0 0 N N N 1.869  47.774 10.974 4.228  -5.055  -4.144 H302 ARY 105 
ARY H303 3H30 H 0 0 N N N 0.160  48.224 11.302 5.065  -3.607  -4.734 H303 ARY 106 
ARY H33  H33  H 0 1 N N N 1.454  44.041 9.819  2.583  -0.966  -4.025 H33  ARY 107 
ARY H34  H34  H 0 1 N N N 0.166  42.391 11.868 1.571  -1.708  -6.587 H34  ARY 108 
ARY H45  H45  H 0 1 N N N 3.054  41.672 13.725 1.648  1.558   -7.285 H45  ARY 109 
ARY H351 1H35 H 0 0 N N N 2.218  41.748 9.693  -0.477 -2.510  -5.574 H351 ARY 110 
ARY H352 2H35 H 0 0 N N N 1.380  40.532 10.774 -0.806 -0.965  -6.318 H352 ARY 111 
ARY H38  H38  H 0 1 N N N -0.884 43.126 10.050 -0.195 -2.693  -3.139 H38  ARY 112 
ARY H37  H37  H 0 1 N N N 0.912  39.671 8.287  -1.669 0.906   -4.936 H37  ARY 113 
ARY H39  H39  H 0 1 N N N -0.950 39.530 6.674  -2.539 1.632   -2.739 H39  ARY 114 
ARY H42  H42  H 0 1 N N N -3.810 41.186 6.985  -1.775 0.926   -0.043 H42  ARY 115 
ARY H20  H20  H 0 1 N N N -1.426 44.789 8.521  1.310  -2.049  -1.177 H20  ARY 116 
ARY H21  H21  H 0 1 N N N -5.467 46.160 8.682  0.350  -4.856  1.934  H21  ARY 117 
ARY H23  H23  H 0 1 N N N -6.254 43.828 8.460  -1.975 -4.033  1.920  H23  ARY 118 
ARY H25  H25  H 0 1 N N N -4.834 41.509 7.329  -3.256 -2.207  1.282  H25  ARY 119 
# 
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 
ARY C50 C51  SING N N 1   
ARY C50 C48  SING N N 2   
ARY C50 H501 SING N N 3   
ARY C50 H502 SING N N 4   
ARY C51 C52  SING N N 5   
ARY C51 H511 SING N N 6   
ARY C51 H512 SING N N 7   
ARY C52 C53  SING N N 8   
ARY C52 H521 SING N N 9   
ARY C52 H522 SING N N 10  
ARY C53 C54  SING N N 11  
ARY C53 H531 SING N N 12  
ARY C53 H532 SING N N 13  
ARY C54 C55  SING N N 14  
ARY C54 H541 SING N N 15  
ARY C54 H542 SING N N 16  
ARY C55 C56  SING N N 17  
ARY C55 H551 SING N N 18  
ARY C55 H552 SING N N 19  
ARY C56 C57  SING N N 20  
ARY C56 H561 SING N N 21  
ARY C56 H562 SING N N 22  
ARY C57 C58  SING N N 23  
ARY C57 C59  SING N N 24  
ARY C57 H57  SING N N 25  
ARY C58 H581 SING N N 26  
ARY C58 H582 SING N N 27  
ARY C58 H583 SING N N 28  
ARY C59 H591 SING N N 29  
ARY C59 H592 SING N N 30  
ARY C59 H593 SING N N 31  
ARY C48 C46  SING N N 32  
ARY C48 H481 SING N N 33  
ARY C48 H482 SING N N 34  
ARY C46 O47  DOUB N N 35  
ARY C46 N1   SING N N 36  
ARY N1  C49  SING N N 37  
ARY N1  C2   SING N N 38  
ARY C49 H491 SING N N 39  
ARY C49 H492 SING N N 40  
ARY C49 H493 SING N N 41  
ARY C2  C3   SING N N 42  
ARY C2  C5   SING N N 43  
ARY C2  H2   SING N N 44  
ARY C3  O4   SING N N 45  
ARY C3  H31  SING N N 46  
ARY C3  H32  SING N N 47  
ARY O4  HO4  SING N N 48  
ARY C5  O6   DOUB N N 49  
ARY C5  N7   SING N N 50  
ARY N7  C8   SING N N 51  
ARY N7  HN7  SING N N 52  
ARY C8  C9   SING N N 53  
ARY C8  C10  SING N N 54  
ARY C8  H8   SING N N 55  
ARY C9  H91  SING N N 56  
ARY C9  H92  SING N N 57  
ARY C9  H93  SING N N 58  
ARY C10 O11  DOUB N N 59  
ARY C10 N12  SING N N 60  
ARY N12 C13  SING N N 61  
ARY N12 H12  SING N N 62  
ARY C13 C14  SING N N 63  
ARY C13 H131 SING N N 64  
ARY C13 H132 SING N N 65  
ARY C14 O15  DOUB N N 66  
ARY C14 N16  SING N N 67  
ARY N16 C17  SING N N 68  
ARY N16 C18  SING N N 69  
ARY C17 H171 SING N N 70  
ARY C17 H172 SING N N 71  
ARY C17 H173 SING N N 72  
ARY C18 C26  SING N N 73  
ARY C18 C19  SING N N 74  
ARY C18 H18  SING N N 75  
ARY C26 O27  DOUB N N 76  
ARY C26 N28  SING N N 77  
ARY N28 C29  SING N N 78  
ARY N28 H28  SING N N 79  
ARY C29 C30  SING N N 80  
ARY C29 C31  SING N N 81  
ARY C29 H29  SING N N 82  
ARY C30 H301 SING N N 83  
ARY C30 H302 SING N N 84  
ARY C30 H303 SING N N 85  
ARY C31 O32  DOUB N N 86  
ARY C31 N33  SING N N 87  
ARY N33 C34  SING N N 88  
ARY N33 H33  SING N N 89  
ARY C34 C43  SING N N 90  
ARY C34 C35  SING N N 91  
ARY C34 H34  SING N N 92  
ARY C43 O45  SING N N 93  
ARY C43 O44  DOUB N N 94  
ARY O45 H45  SING N N 95  
ARY C35 C36  SING N N 96  
ARY C35 H351 SING N N 97  
ARY C35 H352 SING N N 98  
ARY C36 C38  SING Y N 99  
ARY C36 C37  DOUB Y N 100 
ARY C38 C40  DOUB Y N 101 
ARY C38 H38  SING N N 102 
ARY C37 C39  SING Y N 103 
ARY C37 H37  SING N N 104 
ARY C39 C41  DOUB Y N 105 
ARY C39 H39  SING N N 106 
ARY C41 O42  SING N N 107 
ARY C41 C40  SING Y N 108 
ARY O42 H42  SING N N 109 
ARY C40 C22  SING N N 110 
ARY C22 C20  SING Y N 111 
ARY C22 C24  DOUB Y N 112 
ARY C20 C19  DOUB Y N 113 
ARY C20 H20  SING N N 114 
ARY C19 C21  SING Y N 115 
ARY C21 C23  DOUB Y N 116 
ARY C21 H21  SING N N 117 
ARY C23 C24  SING Y N 118 
ARY C23 H23  SING N N 119 
ARY C24 O25  SING N N 120 
ARY O25 H25  SING N N 121 
# 
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 
ARY SMILES           ACDLabs              10.04 O=C(N(C)C(C(=O)NC(C(=O)NCC(=O)N(C2c3cc(c1c(O)ccc(c1)CC(C(=O)O)NC(=O)C(NC2=O)C)c(O)cc3)C)C)CO)CCCCCCCCC(C)C 
ARY InChI            InChI                1.02b 
;InChI=1/C42H60N6O11/c1-24(2)13-11-9-7-8-10-12-14-35(52)47(5)32(23-49)40(56)44-25(3)38(54)43-22-36(53)48(6)37-28-16-18-34(51)30(21-28)29-19-27(15-17-33(29)50)20-31(42(58)59)46-39(55)26(4)45-41(37)57/h15-19,21,24-26,31-32,37,49-51H,7-14,20,22-23H2,1-6H3,(H,43,54)(H,44,56)(H,45,57)(H,46,55)(H,58,59)/t25-,26+,31+,32-,37+/m1/s1/f/h43-46,58H
;
ARY InChIKey         InChI                1.02b YFSXYWAZCKMYJN-OOTDSKJEDK 
ARY SMILES_CANONICAL CACTVS               3.341 CC(C)CCCCCCCCC(=O)N(C)[C@H](CO)C(=O)N[C@H](C)C(=O)NCC(=O)N(C)[C@@H]1C(=O)N[C@@H](C)C(=O)N[C@@H](Cc2ccc(O)c(c2)c3cc1ccc3O)C(O)=O 
ARY SMILES           CACTVS               3.341 CC(C)CCCCCCCCC(=O)N(C)[CH](CO)C(=O)N[CH](C)C(=O)NCC(=O)N(C)[CH]1C(=O)N[CH](C)C(=O)N[CH](Cc2ccc(O)c(c2)c3cc1ccc3O)C(O)=O 
ARY SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 C[C@H]1C(=O)N[C@@H](Cc2ccc(c(c2)-c3cc(ccc3O)[C@@H](C(=O)N1)N(C)C(=O)CNC(=O)[C@@H](C)NC(=O)[C@@H](CO)N(C)C(=O)CCCCCCCCC(C)C)O)C(=O)O 
ARY SMILES           "OpenEye OEToolkits" 1.5.0 CC1C(=O)NC(Cc2ccc(c(c2)-c3cc(ccc3O)C(C(=O)N1)N(C)C(=O)CNC(=O)C(C)NC(=O)C(CO)N(C)C(=O)CCCCCCCCC(C)C)O)C(=O)O 
# 
_pdbx_chem_comp_identifier.comp_id           ARY 
_pdbx_chem_comp_identifier.type              "SYSTEMATIC NAME" 
_pdbx_chem_comp_identifier.program           ACDLabs 
_pdbx_chem_comp_identifier.program_version   10.04 
_pdbx_chem_comp_identifier.identifier        N-methyl-N-(10-methylundecanoyl)-D-seryl-D-alanyl-N-[(7S,10S,13S)-13-carboxy-3,18-dihydroxy-10-methyl-8,11-dioxo-9,12-diazatricyclo[13.3.1.1~2,6~]icosa-1(19),2(20),3,5,15,17-hexaen-7-yl]-N-methylglycinamide 
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