data_AQS
# 
_chem_comp.id                                    AQS 
_chem_comp.name                                  N,N-BIS(3-AMINOPROPYL)-2-ANTHRAQUINONESULFONAMIDE 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAD 
_chem_comp.formula                               "C20 H25 N3 O4 S" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    2 
_chem_comp.pdbx_initial_date                     1999-07-08 
_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                        403.495 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     AQS 
_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        386D 
_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 
AQS C1   C1   C 0 1 Y N N 9.719  8.942  22.465 -0.973 -2.309 -0.552 C1   AQS 1  
AQS C2   C2   C 0 1 Y N N 10.220 7.693  22.858 0.288  -2.102 -0.022 C2   AQS 2  
AQS C3   C3   C 0 1 Y N N 11.355 7.634  23.675 0.547  -0.990 0.758  C3   AQS 3  
AQS C4   C4   C 0 1 Y N N 12.015 8.806  24.087 -0.454 -0.071 1.021  C4   AQS 4  
AQS C5   C5   C 0 1 Y N N 11.530 10.057 23.675 -1.727 -0.260 0.491  C5   AQS 5  
AQS C6   C6   C 0 1 N N N 12.219 11.319 24.116 -2.800 0.719  0.763  C6   AQS 6  
AQS O6   O6   O 0 1 N N N 13.206 11.264 24.826 -2.573 1.697  1.447  O6   AQS 7  
AQS C7   C7   C 0 1 Y N N 11.662 12.657 23.671 -4.150 0.507  0.200  C7   AQS 8  
AQS C8   C8   C 0 1 Y N N 12.290 13.849 24.083 -5.167 1.425  0.451  C8   AQS 9  
AQS C9   C9   C 0 1 Y N N 11.779 15.085 23.646 -6.428 1.218  -0.080 C9   AQS 10 
AQS C16  C16  C 0 1 Y N N 10.649 15.148 22.810 -6.687 0.105  -0.859 C16  AQS 11 
AQS C17  C17  C 0 1 Y N N 10.002 13.963 22.422 -5.688 -0.816 -1.118 C17  AQS 12 
AQS C18  C18  C 0 1 Y N N 10.506 12.717 22.850 -4.413 -0.624 -0.592 C18  AQS 13 
AQS C19  C19  C 0 1 N N N 9.806  11.448 22.429 -3.340 -1.603 -0.864 C19  AQS 14 
AQS O19  O19  O 0 1 N N N 8.816  11.479 21.720 -3.568 -2.581 -1.548 O19  AQS 15 
AQS C20  C20  C 0 1 Y N N 10.374 10.121 22.863 -1.990 -1.392 -0.301 C20  AQS 16 
AQS S1   S1   S 0 1 N N N 11.959 6.054  24.175 2.159  -0.744 1.425  S1   AQS 17 
AQS O1S  O1S  O 0 1 N N N 12.567 6.182  25.473 1.986  0.110  2.547  O1S  AQS 18 
AQS O2S  O2S  O 0 1 N N N 10.888 5.091  24.169 2.764  -2.029 1.455  O2S  AQS 19 
AQS N1   N1   N 0 1 N N N 13.190 5.602  23.005 3.024  0.135  0.319  N1   AQS 20 
AQS C1A  C1A  C 0 1 N N N 12.886 4.698  21.885 3.015  1.598  0.379  C1A  AQS 21 
AQS C2A  C2A  C 0 1 N N N 12.995 3.182  22.111 1.946  2.141  -0.571 C2A  AQS 22 
AQS C3A  C3A  C 0 1 N N N 11.918 2.223  21.589 1.937  3.670  -0.509 C3A  AQS 23 
AQS N3A  N3A  N 1 1 N N N 12.256 1.247  20.541 0.911  4.192  -1.421 N3A  AQS 24 
AQS C1B  C1B  C 0 1 N N N 14.462 6.333  22.815 3.797  -0.552 -0.718 C1B  AQS 25 
AQS C2B  C2B  C 0 1 N N N 15.789 5.790  23.395 5.275  -0.179 -0.583 C2B  AQS 26 
AQS C3B  C3B  C 0 1 N N N 15.776 4.696  24.500 6.083  -0.896 -1.667 C3B  AQS 27 
AQS N3B  N3B  N 1 1 N N N 17.002 4.021  24.966 7.502  -0.537 -1.538 N3B  AQS 28 
AQS H1   H1   H 0 1 N N N 8.809  8.997  21.842 -1.169 -3.180 -1.160 H1   AQS 29 
AQS H2   H2   H 0 1 N N N 9.725  6.764  22.527 1.076  -2.815 -0.218 H2   AQS 30 
AQS H4   H4   H 0 1 N N N 12.908 8.744  24.730 -0.246 0.794  1.634  H4   AQS 31 
AQS H8   H8   H 0 1 N N N 13.173 13.814 24.741 -4.971 2.296  1.059  H8   AQS 32 
AQS H9   H9   H 0 1 N N N 12.272 16.019 23.963 -7.216 1.931  0.116  H9   AQS 33 
AQS H16  H16  H 0 1 N N N 10.271 16.123 22.459 -7.675 -0.045 -1.267 H16  AQS 34 
AQS H17  H17  H 0 1 N N N 9.103  14.010 21.784 -5.897 -1.683 -1.728 H17  AQS 35 
AQS HA11 1HA1 H 0 0 N N N 11.867 4.933  21.497 3.993  1.980  0.082  HA11 AQS 36 
AQS HA12 2HA1 H 0 0 N N N 13.519 4.979  21.011 2.794  1.919  1.397  HA12 AQS 37 
AQS HA21 1HA2 H 0 0 N N N 13.980 2.843  21.714 0.969  1.760  -0.274 HA21 AQS 38 
AQS HA22 2HA2 H 0 0 N N N 13.115 3.003  23.205 2.168  1.821  -1.589 HA22 AQS 39 
AQS HA31 1HA3 H 0 0 N N N 11.481 1.674  22.456 2.914  4.052  -0.805 HA31 AQS 40 
AQS HA32 2HA3 H 0 0 N N N 11.044 2.824  21.244 1.716  3.991  0.509  HA32 AQS 41 
AQS HNA1 1HNA H 0 0 N N N 11.539 0.609  20.193 1.116  3.895  -2.363 HNA1 AQS 42 
AQS HNA2 2HNA H 0 0 N N N 12.655 1.748  19.747 0.905  5.200  -1.380 HNA2 AQS 43 
AQS HNA3 3HNA H 0 0 N N N 13.054 0.696  20.856 0.006  3.839  -1.146 HNA3 AQS 44 
AQS HB11 1HB1 H 0 0 N N N 14.605 6.499  21.721 3.683  -1.630 -0.604 HB11 AQS 45 
AQS HB12 2HB1 H 0 0 N N N 14.321 7.374  23.188 3.435  -0.250 -1.701 HB12 AQS 46 
AQS HB21 1HB2 H 0 0 N N N 16.417 5.425  22.549 5.390  0.899  -0.698 HB21 AQS 47 
AQS HB22 2HB2 H 0 0 N N N 16.388 6.654  23.765 5.638  -0.480 0.399  HB22 AQS 48 
AQS HB31 1HB3 H 0 0 N N N 15.270 5.128  25.394 5.968  -1.973 -1.553 HB31 AQS 49 
AQS HB32 2HB3 H 0 0 N N N 15.057 3.905  24.180 5.720  -0.594 -2.650 HB32 AQS 50 
AQS HNB1 1HNB H 0 0 N N N 16.993 3.303  25.690 7.608  0.460  -1.644 HNB1 AQS 51 
AQS HNB2 2HNB H 0 0 N N N 17.464 3.625  24.147 7.837  -0.817 -0.628 HNB2 AQS 52 
AQS HNB3 3HNB H 0 0 N N N 17.659 4.744  25.257 8.034  -1.010 -2.253 HNB3 AQS 53 
# 
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 
AQS C1  C2   DOUB Y N 1  
AQS C1  C20  SING Y N 2  
AQS C1  H1   SING N N 3  
AQS C2  C3   SING Y N 4  
AQS C2  H2   SING N N 5  
AQS C3  C4   DOUB Y N 6  
AQS C3  S1   SING N N 7  
AQS C4  C5   SING Y N 8  
AQS C4  H4   SING N N 9  
AQS C5  C6   SING N N 10 
AQS C5  C20  DOUB Y N 11 
AQS C6  O6   DOUB N N 12 
AQS C6  C7   SING N N 13 
AQS C7  C8   DOUB Y N 14 
AQS C7  C18  SING Y N 15 
AQS C8  C9   SING Y N 16 
AQS C8  H8   SING N N 17 
AQS C9  C16  DOUB Y N 18 
AQS C9  H9   SING N N 19 
AQS C16 C17  SING Y N 20 
AQS C16 H16  SING N N 21 
AQS C17 C18  DOUB Y N 22 
AQS C17 H17  SING N N 23 
AQS C18 C19  SING N N 24 
AQS C19 O19  DOUB N N 25 
AQS C19 C20  SING N N 26 
AQS S1  O1S  DOUB N N 27 
AQS S1  O2S  DOUB N N 28 
AQS S1  N1   SING N N 29 
AQS N1  C1A  SING N N 30 
AQS N1  C1B  SING N N 31 
AQS C1A C2A  SING N N 32 
AQS C1A HA11 SING N N 33 
AQS C1A HA12 SING N N 34 
AQS C2A C3A  SING N N 35 
AQS C2A HA21 SING N N 36 
AQS C2A HA22 SING N N 37 
AQS C3A N3A  SING N N 38 
AQS C3A HA31 SING N N 39 
AQS C3A HA32 SING N N 40 
AQS N3A HNA1 SING N N 41 
AQS N3A HNA2 SING N N 42 
AQS N3A HNA3 SING N N 43 
AQS C1B C2B  SING N N 44 
AQS C1B HB11 SING N N 45 
AQS C1B HB12 SING N N 46 
AQS C2B C3B  SING N N 47 
AQS C2B HB21 SING N N 48 
AQS C2B HB22 SING N N 49 
AQS C3B N3B  SING N N 50 
AQS C3B HB31 SING N N 51 
AQS C3B HB32 SING N N 52 
AQS N3B HNB1 SING N N 53 
AQS N3B HNB2 SING N N 54 
AQS N3B HNB3 SING N N 55 
# 
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 
AQS SMILES           ACDLabs              10.04 O=S(=O)(N(CCC[NH3+])CCC[NH3+])c3ccc2C(=O)c1c(cccc1)C(=O)c2c3                                                                                                        
AQS InChI            InChI                1.02b InChI=1/C20H23N3O4S/c21-9-3-11-23(12-4-10-22)28(26,27)14-7-8-17-18(13-14)20(25)16-6-2-1-5-15(16)19(17)24/h1-2,5-8,13H,3-4,9-12,21-22H2/p+2/fC20H25N3O4S/h21-22H/q+2 
AQS InChIKey         InChI                1.02b HUHBNNVFLMYFIE-RLEZTVNZCZ                                                                                                                                           
AQS SMILES_CANONICAL CACTVS               3.341 [NH3+]CCCN(CCC[NH3+])[S](=O)(=O)c1ccc2C(=O)c3ccccc3C(=O)c2c1                                                                                                        
AQS SMILES           CACTVS               3.341 [NH3+]CCCN(CCC[NH3+])[S](=O)(=O)c1ccc2C(=O)c3ccccc3C(=O)c2c1                                                                                                        
AQS SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 c1ccc2c(c1)C(=O)c3ccc(cc3C2=O)S(=O)(=O)N(CCC[NH3+])CCC[NH3+]                                                                                                        
AQS SMILES           "OpenEye OEToolkits" 1.5.0 c1ccc2c(c1)C(=O)c3ccc(cc3C2=O)S(=O)(=O)N(CCC[NH3+])CCC[NH3+]                                                                                                        
# 
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 
AQS "SYSTEMATIC NAME" ACDLabs              10.04 "3,3'-{[(9,10-dioxo-9,10-dihydroanthracen-2-yl)sulfonyl]imino}dipropan-1-aminium" 
AQS "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 3-[3-azaniumylpropyl-(9,10-dioxoanthracen-2-yl)sulfonyl-amino]propylazanium       
# 
