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 2011-06-04 _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 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" B9A InChI InChI 1.03 ;InChI=1S/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) ; B9A InChIKey InChI 1.03 AZXQEXOKCCCKTN-UHFFFAOYSA-N # 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 B9A "SYSTEMATIC NAME" ACDLabs 10.04 "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)" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site B9A "Create component" 2000-08-02 RCSB B9A "Modify descriptor" 2011-06-04 RCSB #