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 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 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 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+]" AQS InChI InChI 1.03 "InChI=1S/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" AQS InChIKey InChI 1.03 HUHBNNVFLMYFIE-UHFFFAOYSA-P # 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" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site AQS "Create component" 1999-07-08 RCSB AQS "Modify descriptor" 2011-06-04 RCSB #