data_B9A
# 
_chem_comp.id                                    B9A 
_chem_comp.name                                  MACROCYCLIC-BIS-9-AMINO-ACRIDINE 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C46 H58 N8 O2 S2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2000-08-02 
_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                        819.135 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     B9A 
_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        1FD5 
_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 
B9A C1A  AC1  C 0 1 Y N N 9.731  5.425 13.040 -2.606 0.540  -4.326 C1A  B9A 1   
B9A C2A  AC2  C 0 1 Y N N 10.521 5.458 14.186 -1.353 0.112  -3.902 C2A  B9A 2   
B9A C3A  AC3  C 0 1 Y N N 11.606 4.618 14.398 -1.094 -1.245 -3.807 C3A  B9A 3   
B9A C4A  AC4  C 0 1 Y N N 12.032 3.711 13.420 -2.088 -2.181 -4.130 C4A  B9A 4   
B9A C5A  AC5  C 0 1 Y N N 11.354 1.578 9.349  -6.470 -3.309 -5.484 C5A  B9A 5   
B9A C6A  AC6  C 0 1 Y N N 10.571 1.452 8.213  -7.756 -3.012 -5.931 C6A  B9A 6   
B9A C7A  AC7  C 0 1 Y N N 9.455  2.240 7.981  -8.126 -1.691 -6.125 C7A  B9A 7   
B9A C8A  AC8  C 0 1 Y N N 9.074  3.316 8.750  -7.205 -0.679 -5.866 C8A  B9A 8   
B9A C9A  AC9  C 0 1 Y N N 9.386  4.370 10.914 -4.916 0.017  -5.111 C9A  B9A 9   
B9A N9A  AN9  N 0 1 N N N 8.252  5.324 10.622 -5.235 1.383  -5.244 N9A  B9A 10  
B9A NAA  AN10 N 0 1 Y N N 11.632 2.669 11.360 -4.314 -2.675 -4.803 NAA  B9A 11  
B9A CBA  AC11 C 0 1 Y N N 10.901 2.563 10.237 -5.534 -2.313 -5.223 CBA  B9A 12  
B9A CCA  AC12 C 0 1 Y N N 9.804  3.430 9.951  -5.895 -0.969 -5.408 CCA  B9A 13  
B9A CDA  AC13 C 0 1 Y N N 10.083 4.428 12.123 -3.634 -0.379 -4.641 CDA  B9A 14  
B9A CEA  AC14 C 0 1 Y N N 11.190 3.567 12.308 -3.370 -1.758 -4.525 CEA  B9A 15  
B9A C15  C15  C 0 1 N N N 8.198  5.520 9.082  -5.673 2.069  -4.035 C15  B9A 16  
B9A C16  C16  C 0 1 N N N ?      ?     ?      -5.978 3.537  -4.339 C16  B9A 17  
B9A C17  C17  C 0 1 N N N ?      ?     ?      -4.757 4.395  -4.693 C17  B9A 18  
B9A N18  N18  N 0 1 N N N ?      ?     ?      -3.870 4.547  -3.539 N18  B9A 19  
B9A C19  C19  C 0 1 N N N ?      ?     ?      -2.754 5.457  -3.794 C19  B9A 20  
B9A C20  C20  C 0 1 N N N ?      ?     ?      -3.141 6.937  -3.925 C20  B9A 21  
B9A C21  C21  C 0 1 N N N ?      ?     ?      -4.115 7.500  -2.879 C21  B9A 22  
B9A C22  C22  C 0 1 N N N ?      ?     ?      -3.532 7.822  -1.498 C22  B9A 23  
B9A N23  N23  N 0 1 N N N ?      ?     ?      -3.098 6.626  -0.786 N23  B9A 24  
B9A C24  C24  C 0 1 N N N ?      ?     ?      -2.905 6.875  0.640  C24  B9A 25  
B9A C25  C25  C 0 1 N N N ?      ?     ?      -2.300 5.657  1.352  C25  B9A 26  
B9A C26  C26  C 0 1 N N N ?      ?     ?      -3.179 4.400  1.330  C26  B9A 27  
B9A C28  C28  C 0 1 N N N ?      ?     ?      -1.742 -3.654 -4.056 C28  B9A 28  
B9A S29  S29  S 0 1 N N N ?      ?     ?      -2.182 -4.379 -2.450 S29  B9A 29  
B9A C30  C30  C 0 1 N N N ?      ?     ?      -2.000 -6.140 -2.882 C30  B9A 30  
B9A C31  C31  C 0 1 N N N ?      ?     ?      -2.182 -7.048 -1.669 C31  B9A 31  
B9A N32  N32  N 0 1 N N N ?      ?     ?      -3.545 -7.042 -1.164 N32  B9A 32  
B9A C33  C33  C 0 1 N N N ?      ?     ?      -3.902 -6.467 0.043  C33  B9A 33  
B9A O34  O34  O 0 1 N N N ?      ?     ?      -3.135 -5.897 0.817  O34  B9A 34  
B9A C35  C35  C 0 1 N N N ?      ?     ?      -5.381 -6.595 0.351  C35  B9A 35  
B9A C36  C36  C 0 1 N N N ?      ?     ?      -6.266 -5.725 -0.547 C36  B9A 36  
B9A C37  C37  C 0 1 N N N ?      ?     ?      -5.918 -4.227 -0.513 C37  B9A 37  
B9A O38  O38  O 0 1 N N N ?      ?     ?      -5.957 -3.723 0.820  O38  B9A 38  
B9A N39  N39  N 0 1 N N N ?      ?     ?      -6.747 -3.443 -1.438 N39  B9A 39  
B9A C40  C40  C 0 1 N N N ?      ?     ?      -8.137 -3.289 -1.003 C40  B9A 40  
B9A C41  C41  C 0 1 N N N ?      ?     ?      -8.910 -2.320 -1.903 C41  B9A 41  
B9A S42  S42  S 0 1 N N N ?      ?     ?      -8.126 -0.689 -2.151 S42  B9A 42  
B9A C43  C43  C 0 1 N N N ?      ?     ?      -8.071 -0.077 -0.437 C43  B9A 43  
B9A C1B  BC1  C 0 1 Y N N ?      ?     ?      -1.738 1.271  -0.071 C1B  B9A 44  
B9A C2B  BC2  C 0 1 Y N N ?      ?     ?      -1.083 0.042  -0.066 C2B  B9A 45  
B9A C3B  BC3  C 0 1 Y N N ?      ?     ?      -1.825 -1.123 -0.143 C3B  B9A 46  
B9A C4B  BC4  C 0 1 Y N N ?      ?     ?      -3.215 -1.050 -0.229 C4B  B9A 47  
B9A C5B  BC5  C 0 1 Y N N ?      ?     ?      -7.342 1.251  -0.356 C5B  B9A 48  
B9A C6B  BC6  C 0 1 Y N N ?      ?     ?      -8.101 2.430  -0.388 C6B  B9A 49  
B9A C7B  BC7  C 0 1 Y N N ?      ?     ?      -7.476 3.665  -0.341 C7B  B9A 50  
B9A C8B  BC8  C 0 1 Y N N ?      ?     ?      -6.090 3.727  -0.259 C8B  B9A 51  
B9A C9B  BC9  C 0 1 Y N N ?      ?     ?      -3.876 2.578  -0.146 C9B  B9A 52  
B9A NAB  BN10 N 0 1 Y N N ?      ?     ?      -5.229 0.158  -0.292 NAB  B9A 53  
B9A CBB  BC11 C 0 1 Y N N ?      ?     ?      -5.937 1.302  -0.284 CBB  B9A 54  
B9A CCB  BC12 C 0 1 Y N N ?      ?     ?      -5.297 2.556  -0.216 CCB  B9A 55  
B9A CDB  BC13 C 0 1 Y N N ?      ?     ?      -3.150 1.357  -0.154 CDB  B9A 56  
B9A CEB  BC14 C 0 1 Y N N ?      ?     ?      -3.890 0.167  -0.231 CEB  B9A 57  
B9A N9B  BN9  N 0 1 N N N ?      ?     ?      -3.184 3.794  0.003  N9B  B9A 58  
B9A H1A  AH1  H 0 1 N N N 8.914  6.112 12.873 -2.765 1.612  -4.413 H1A  B9A 59  
B9A H2A  AH2  H 0 1 N N N 10.276 6.178 14.953 -0.582 0.836  -3.660 H2A  B9A 60  
B9A H3A  AH3  H 0 1 N N N 12.134 4.665 15.339 -0.108 -1.576 -3.490 H3A  B9A 61  
B9A H5A  AH5  H 0 1 N N N 12.230 0.974 9.533  -6.200 -4.355 -5.339 H5A  B9A 62  
B9A H6A  AH6  H 0 1 N N N 10.842 0.709 7.478  -8.464 -3.812 -6.126 H6A  B9A 63  
B9A H7A  AH7  H 0 1 N N N 8.837  1.991 7.131  -9.124 -1.446 -6.473 H7A  B9A 64  
B9A H8A  AH8  H 0 1 N N N 8.293  4.005 8.462  -7.521 0.351  -6.024 H8A  B9A 65  
B9A H9A  AH9  H 0 1 N N N 7.388  4.944 10.952 -4.585 1.895  -5.833 H9A  B9A 66  
B9A H151 1H15 H 0 0 N N N 8.004  6.597 8.973  -4.930 1.982  -3.238 H151 B9A 67  
B9A H152 2H15 H 0 0 N N N 9.119  4.979 8.818  -6.596 1.603  -3.673 H152 B9A 68  
B9A H161 1H16 H 0 0 N N N ?      ?     ?      -6.689 3.589  -5.175 H161 B9A 69  
B9A H162 2H16 H 0 0 N N N ?      ?     ?      -6.488 3.980  -3.474 H162 B9A 70  
B9A H171 1H17 H 0 0 N N N ?      ?     ?      -4.212 3.970  -5.542 H171 B9A 71  
B9A H172 2H17 H 0 0 N N N ?      ?     ?      -5.134 5.374  -5.007 H172 B9A 72  
B9A H18  H18  H 0 1 N N N ?      ?     ?      -3.497 3.635  -3.279 H18  B9A 73  
B9A H191 1H19 H 0 0 N N N ?      ?     ?      -2.200 5.140  -4.686 H191 B9A 74  
B9A H192 2H19 H 0 0 N N N ?      ?     ?      -2.049 5.358  -2.960 H192 B9A 75  
B9A H201 1H20 H 0 0 N N N ?      ?     ?      -3.598 7.083  -4.913 H201 B9A 76  
B9A H202 2H20 H 0 0 N N N ?      ?     ?      -2.226 7.542  -3.930 H202 B9A 77  
B9A H211 1H21 H 0 0 N N N ?      ?     ?      -4.506 8.445  -3.282 H211 B9A 78  
B9A H212 2H21 H 0 0 N N N ?      ?     ?      -4.989 6.847  -2.773 H212 B9A 79  
B9A H221 1H22 H 0 0 N N N ?      ?     ?      -2.690 8.515  -1.605 H221 B9A 80  
B9A H222 2H22 H 0 0 N N N ?      ?     ?      -4.314 8.337  -0.926 H222 B9A 81  
B9A H23  H23  H 0 1 N N N ?      ?     ?      -3.783 5.882  -0.909 H23  B9A 82  
B9A H241 1H24 H 0 0 N N N ?      ?     ?      -3.860 7.135  1.112  H241 B9A 83  
B9A H242 2H24 H 0 0 N N N ?      ?     ?      -2.223 7.723  0.779  H242 B9A 84  
B9A H251 1H25 H 0 0 N N N ?      ?     ?      -2.132 5.935  2.399  H251 B9A 85  
B9A H252 2H25 H 0 0 N N N ?      ?     ?      -1.314 5.433  0.926  H252 B9A 86  
B9A H261 1H26 H 0 0 N N N ?      ?     ?      -2.768 3.682  2.050  H261 B9A 87  
B9A H262 2H26 H 0 0 N N N ?      ?     ?      -4.192 4.653  1.662  H262 B9A 88  
B9A H281 1H28 H 0 0 N N N ?      ?     ?      -2.250 -4.196 -4.861 H281 B9A 89  
B9A H282 2H28 H 0 0 N N N ?      ?     ?      -0.668 -3.794 -4.220 H282 B9A 90  
B9A H301 1H30 H 0 0 N N N ?      ?     ?      -0.997 -6.292 -3.295 H301 B9A 91  
B9A H302 2H30 H 0 0 N N N ?      ?     ?      -2.736 -6.389 -3.654 H302 B9A 92  
B9A H311 1H31 H 0 0 N N N ?      ?     ?      -1.972 -8.082 -1.963 H311 B9A 93  
B9A H312 2H31 H 0 0 N N N ?      ?     ?      -1.481 -6.785 -0.869 H312 B9A 94  
B9A H32  H32  H 0 1 N N N ?      ?     ?      -4.256 -7.506 -1.723 H32  B9A 95  
B9A H351 1H35 H 0 0 N N N ?      ?     ?      -5.669 -7.648 0.242  H351 B9A 96  
B9A H352 2H35 H 0 0 N N N ?      ?     ?      -5.535 -6.334 1.404  H352 B9A 97  
B9A H361 1H36 H 0 0 N N N ?      ?     ?      -6.208 -6.089 -1.580 H361 B9A 98  
B9A H362 2H36 H 0 0 N N N ?      ?     ?      -7.298 -5.876 -0.209 H362 B9A 99  
B9A HC37 HC37 H 0 0 N N N ?      ?     ?      -4.886 -4.103 -0.851 HC37 B9A 100 
B9A HO38 HO38 H 0 0 N N N ?      ?     ?      -6.012 -2.758 0.747  HO38 B9A 101 
B9A H39  H39  H 0 1 N N N ?      ?     ?      -6.721 -3.858 -2.368 H39  B9A 102 
B9A H401 1H40 H 0 0 N N N ?      ?     ?      -8.190 -2.934 0.031  H401 B9A 103 
B9A H402 2H40 H 0 0 N N N ?      ?     ?      -8.651 -4.257 -1.031 H402 B9A 104 
B9A H411 1H41 H 0 0 N N N ?      ?     ?      -9.031 -2.767 -2.897 H411 B9A 105 
B9A H412 2H41 H 0 0 N N N ?      ?     ?      -9.917 -2.163 -1.502 H412 B9A 106 
B9A H431 1H43 H 0 0 N N N ?      ?     ?      -7.573 -0.797 0.218  H431 B9A 107 
B9A H432 2H43 H 0 0 N N N ?      ?     ?      -9.097 0.032  -0.066 H432 B9A 108 
B9A H1B  BH1  H 0 1 N N N ?      ?     ?      -1.125 2.167  -0.003 H1B  B9A 109 
B9A H2B  BH2  H 0 1 N N N ?      ?     ?      0.000  -0.000 -0.000 H2B  B9A 110 
B9A H3B  BH3  H 0 1 N N N ?      ?     ?      -1.329 -2.088 -0.135 H3B  B9A 111 
B9A H4B  BH4  H 0 1 N N N ?      ?     ?      -3.778 -1.979 -0.287 H4B  B9A 112 
B9A H6B  BH6  H 0 1 N N N ?      ?     ?      -9.185 2.386  -0.456 H6B  B9A 113 
B9A H7B  BH7  H 0 1 N N N ?      ?     ?      -8.063 4.578  -0.375 H7B  B9A 114 
B9A H8B  BH8  H 0 1 N N N ?      ?     ?      -5.634 4.713  -0.241 H8B  B9A 115 
B9A H9B  BH9  H 0 1 N N N ?      ?     ?      -2.316 3.867  -0.519 H9B  B9A 116 
# 
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 
B9A C1A C2A  DOUB Y N 1   
B9A C1A CDA  SING Y N 2   
B9A C1A H1A  SING N N 3   
B9A C2A C3A  SING Y N 4   
B9A C2A H2A  SING N N 5   
B9A C3A C4A  DOUB Y N 6   
B9A C3A H3A  SING N N 7   
B9A C4A CEA  SING Y N 8   
B9A C4A C28  SING N N 9   
B9A C5A C6A  DOUB Y N 10  
B9A C5A CBA  SING Y N 11  
B9A C5A H5A  SING N N 12  
B9A C6A C7A  SING Y N 13  
B9A C6A H6A  SING N N 14  
B9A C7A C8A  DOUB Y N 15  
B9A C7A H7A  SING N N 16  
B9A C8A CCA  SING Y N 17  
B9A C8A H8A  SING N N 18  
B9A C9A N9A  SING N N 19  
B9A C9A CCA  DOUB Y N 20  
B9A C9A CDA  SING Y N 21  
B9A N9A C15  SING N N 22  
B9A N9A H9A  SING N N 23  
B9A NAA CBA  DOUB Y N 24  
B9A NAA CEA  SING Y N 25  
B9A CBA CCA  SING Y N 26  
B9A CDA CEA  DOUB Y N 27  
B9A C15 C16  SING N N 28  
B9A C15 H151 SING N N 29  
B9A C15 H152 SING N N 30  
B9A C16 C17  SING N N 31  
B9A C16 H161 SING N N 32  
B9A C16 H162 SING N N 33  
B9A C17 N18  SING N N 34  
B9A C17 H171 SING N N 35  
B9A C17 H172 SING N N 36  
B9A N18 C19  SING N N 37  
B9A N18 H18  SING N N 38  
B9A C19 C20  SING N N 39  
B9A C19 H191 SING N N 40  
B9A C19 H192 SING N N 41  
B9A C20 C21  SING N N 42  
B9A C20 H201 SING N N 43  
B9A C20 H202 SING N N 44  
B9A C21 C22  SING N N 45  
B9A C21 H211 SING N N 46  
B9A C21 H212 SING N N 47  
B9A C22 N23  SING N N 48  
B9A C22 H221 SING N N 49  
B9A C22 H222 SING N N 50  
B9A N23 C24  SING N N 51  
B9A N23 H23  SING N N 52  
B9A C24 C25  SING N N 53  
B9A C24 H241 SING N N 54  
B9A C24 H242 SING N N 55  
B9A C25 C26  SING N N 56  
B9A C25 H251 SING N N 57  
B9A C25 H252 SING N N 58  
B9A C26 N9B  SING N N 59  
B9A C26 H261 SING N N 60  
B9A C26 H262 SING N N 61  
B9A C28 S29  SING N N 62  
B9A C28 H281 SING N N 63  
B9A C28 H282 SING N N 64  
B9A S29 C30  SING N N 65  
B9A C30 C31  SING N N 66  
B9A C30 H301 SING N N 67  
B9A C30 H302 SING N N 68  
B9A C31 N32  SING N N 69  
B9A C31 H311 SING N N 70  
B9A C31 H312 SING N N 71  
B9A N32 C33  SING N N 72  
B9A N32 H32  SING N N 73  
B9A C33 O34  DOUB N N 74  
B9A C33 C35  SING N N 75  
B9A C35 C36  SING N N 76  
B9A C35 H351 SING N N 77  
B9A C35 H352 SING N N 78  
B9A C36 C37  SING N N 79  
B9A C36 H361 SING N N 80  
B9A C36 H362 SING N N 81  
B9A C37 O38  SING N N 82  
B9A C37 N39  SING N N 83  
B9A C37 HC37 SING N N 84  
B9A O38 HO38 SING N N 85  
B9A N39 C40  SING N N 86  
B9A N39 H39  SING N N 87  
B9A C40 C41  SING N N 88  
B9A C40 H401 SING N N 89  
B9A C40 H402 SING N N 90  
B9A C41 S42  SING N N 91  
B9A C41 H411 SING N N 92  
B9A C41 H412 SING N N 93  
B9A S42 C43  SING N N 94  
B9A C43 C5B  SING N N 95  
B9A C43 H431 SING N N 96  
B9A C43 H432 SING N N 97  
B9A C1B C2B  DOUB Y N 98  
B9A C1B CDB  SING Y N 99  
B9A C1B H1B  SING N N 100 
B9A C2B C3B  SING Y N 101 
B9A C2B H2B  SING N N 102 
B9A C3B C4B  DOUB Y N 103 
B9A C3B H3B  SING N N 104 
B9A C4B CEB  SING Y N 105 
B9A C4B H4B  SING N N 106 
B9A C5B C6B  DOUB Y N 107 
B9A C5B CBB  SING Y N 108 
B9A C6B C7B  SING Y N 109 
B9A C6B H6B  SING N N 110 
B9A C7B C8B  DOUB Y N 111 
B9A C7B H7B  SING N N 112 
B9A C8B CCB  SING Y N 113 
B9A C8B H8B  SING N N 114 
B9A C9B CCB  DOUB Y N 115 
B9A C9B CDB  SING Y N 116 
B9A C9B N9B  SING N N 117 
B9A NAB CBB  DOUB Y N 118 
B9A NAB CEB  SING Y N 119 
B9A CBB CCB  SING Y N 120 
B9A CDB CEB  DOUB Y N 121 
B9A N9B H9B  SING N N 122 
# 
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 
B9A SMILES           ACDLabs              10.04 O=C4NCCSCc7c6nc1c(cccc1)c(NCCCNCCCCNCCCNc3c5c(nc2c(cccc23)CSCCNC(O)CC4)cccc5)c6ccc7 
B9A InChI            InChI                1.02b 
;InChI=1/C46H58N8O2S2/c55-41-19-20-42(56)50-28-30-58-32-34-12-8-16-38-44(34)54-40-18-4-2-14-36(40)46(38)52-26-10-24-48-22-6-5-21-47-23-9-25-51-45-35-13-1-3-17-39(35)53-43-33(11-7-15-37(43)45)31-57-29-27-49-41/h1-4,7-8,11-18,41,47-49,51-52,55H,5-6,9-10,19-32H2,(H,50,56)/f/h50H
;
B9A InChIKey         InChI                1.02b AZXQEXOKCCCKTN-VQOIMOGQCH 
B9A SMILES_CANONICAL CACTVS               3.341 OC1CCC(=O)NCCSCc2cccc3c(NCCCNCCCCNCCCNc4c5ccccc5nc6c(CSCCN1)cccc46)c7ccccc7nc23 
B9A SMILES           CACTVS               3.341 OC1CCC(=O)NCCSCc2cccc3c(NCCCNCCCCNCCCNc4c5ccccc5nc6c(CSCCN1)cccc46)c7ccccc7nc23 
B9A SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 c1ccc2c(c1)c3c4cccc(c4n2)CSCCN[C@H](CCC(=O)NCCSCc5cccc6c5nc7ccccc7c6NCCCNCCCCNCCCN3)O 
B9A SMILES           "OpenEye OEToolkits" 1.5.0 c1ccc2c(c1)c3c4cccc(c4n2)CSCCNC(CCC(=O)NCCSCc5cccc6c5nc7ccccc7c6NCCCNCCCCNCCCN3)O 
# 
_pdbx_chem_comp_identifier.comp_id           B9A 
_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        
"14-hydroxy-7,18-dithia-10,15,26,34,38,43,47,55-octaazaheptacyclo[46.8.0.0~5,56~.0~20,25~.0~24,33~.0~27,32~.0~49,54~]hexapentaconta-1(56),2,4,20,22,24,26,27,29,31,32,48,50,52,54-pentadecaen-11-one (non-preferred name)" 
# 
