data_M4M # _chem_comp.id M4M _chem_comp.name "1-amino-9,10-dioxo-4-[(4-sulfamoylphenyl)amino]-9,10-dihydroanthracene-2-sulfonic acid" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C20 H15 N3 O7 S2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms "1-amino-4-(4-aminosulfonyl)phenylamino-anthraquinone-2-sulfonic acid" _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2011-10-06 _chem_comp.pdbx_modified_date 2021-03-01 _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 473.479 _chem_comp.one_letter_code ? _chem_comp.three_letter_code M4M _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag N _chem_comp.pdbx_ideal_coordinates_details Corina _chem_comp.pdbx_ideal_coordinates_missing_flag N _chem_comp.pdbx_model_coordinates_db_code 3VI5 _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site PDBJ # # 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 M4M C1 C1 C 0 1 Y N N 25.019 5.120 66.319 0.624 -3.089 0.445 C1 M4M 1 M4M N1 N1 N 0 1 N N N 25.985 0.135 67.503 4.327 0.130 -1.061 N1 M4M 2 M4M O1 O1 O 0 1 N N N 25.913 2.405 68.580 3.906 -2.378 -0.822 O1 M4M 3 M4M S1 S1 S 0 1 N N N 25.848 -1.748 65.201 3.750 2.971 -0.351 S1 M4M 4 M4M C2 C2 C 0 1 Y N N 24.787 6.504 66.301 -0.299 -4.125 0.539 C2 M4M 5 M4M N2 N2 N 0 1 N N N 24.759 2.592 62.706 -0.332 0.850 1.894 N2 M4M 6 M4M O2 O2 O 0 1 N N N 27.099 -2.143 65.947 3.170 3.525 -1.524 O2 M4M 7 M4M S2 S2 S 0 1 N N N 22.090 1.117 57.843 -5.609 0.762 -0.799 S2 M4M 8 M4M C3 C3 C 0 1 Y N N 24.859 7.256 67.474 -0.050 -5.328 -0.098 C3 M4M 9 M4M N3 N3 N 0 1 N N N 20.868 0.298 58.125 -6.023 2.333 -1.120 N3 M4M 10 M4M O3 O3 O 0 1 N N N 24.821 -2.529 65.915 5.104 2.545 -0.280 O3 M4M 11 M4M C4 C4 C 0 1 Y N N 25.222 6.639 68.680 1.110 -5.508 -0.828 C4 M4M 12 M4M O4 O4 O 0 1 N N N 25.796 -2.280 63.789 3.568 4.006 0.749 O4 M4M 13 M4M C5 C5 C 0 1 Y N N 25.466 5.252 68.687 2.040 -4.488 -0.932 C5 M4M 14 M4M C6 C6 C 0 1 Y N N 25.360 4.482 67.517 1.805 -3.272 -0.298 C6 M4M 15 M4M O6 O6 O 0 1 N N N 21.698 2.395 57.167 -6.543 0.289 0.162 O6 M4M 16 M4M C7 C7 C 0 1 N N N 25.609 3.003 67.532 2.784 -2.168 -0.401 C7 M4M 17 M4M O7 O7 O 0 1 N N N 24.646 5.012 64.005 -0.504 -1.694 1.951 O7 M4M 18 M4M C8 C8 C 0 1 Y N N 25.494 2.173 66.309 2.385 -0.813 0.014 C8 M4M 19 M4M O8 O8 O 0 1 N N N 22.993 0.369 56.919 -5.407 0.135 -2.059 O8 M4M 20 M4M C9 C9 C 0 1 Y N N 25.692 0.691 66.330 3.164 0.296 -0.326 C9 M4M 21 M4M C10 C10 C 0 1 Y N N 25.590 -0.100 65.180 2.766 1.574 0.079 C10 M4M 22 M4M C11 C11 C 0 1 Y N N 25.261 0.570 63.984 1.624 1.750 0.803 C11 M4M 23 M4M C12 C12 C 0 1 Y N N 25.051 1.962 63.871 0.826 0.657 1.156 C12 M4M 24 M4M C13 C13 C 0 1 Y N N 24.179 2.119 61.588 -1.576 0.829 1.259 C13 M4M 25 M4M C14 C14 C 0 1 Y N N 23.486 3.095 60.864 -2.742 0.893 2.011 C14 M4M 26 M4M C15 C15 C 0 1 Y N N 22.827 2.775 59.687 -3.970 0.872 1.380 C15 M4M 27 M4M C16 C16 C 0 1 Y N N 22.872 1.449 59.222 -4.040 0.788 0.002 C16 M4M 28 M4M C17 C17 C 0 1 Y N N 23.583 0.458 59.955 -2.881 0.724 -0.750 C17 M4M 29 M4M C18 C18 C 0 1 Y N N 24.249 0.787 61.153 -1.649 0.751 -0.126 C18 M4M 30 M4M C19 C19 C 0 1 Y N N 25.169 2.856 65.052 1.201 -0.631 0.762 C19 M4M 31 M4M C20 C20 C 0 1 N N N 24.927 4.352 65.052 0.374 -1.794 1.115 C20 M4M 32 M4M HN1 HN1 H 0 1 N N N 26.092 -0.852 67.387 4.681 0.867 -1.583 HN1 M4M 33 M4M HN1A HN1A H 0 0 N N N 26.837 0.524 67.853 4.788 -0.724 -1.054 HN1A M4M 34 M4M H2 H2 H 0 1 N N N 24.550 6.993 65.368 -1.207 -3.991 1.108 H2 M4M 35 M4M HN2 HN2 H 0 1 N N N 25.015 3.558 62.673 -0.278 0.999 2.851 HN2 M4M 36 M4M H3 H3 H 0 1 N N N 24.635 8.312 67.453 -0.768 -6.132 -0.025 H3 M4M 37 M4M HN3 HN3 H 0 1 N N N 21.134 -0.554 58.576 -5.425 3.053 -0.864 HN3 M4M 38 M4M HN3A HN3A H 0 0 N N N 20.252 0.813 58.722 -6.862 2.533 -1.563 HN3A M4M 39 M4M H4 H4 H 0 1 N N N 25.313 7.217 69.588 1.293 -6.452 -1.320 H4 M4M 40 M4M H5 H5 H 0 1 N N N 25.741 4.769 69.613 2.944 -4.635 -1.504 H5 M4M 41 M4M H11 H11 H 0 1 N N N 25.162 -0.025 63.088 1.333 2.745 1.108 H11 M4M 42 M4M H14 H14 H 0 1 N N N 23.464 4.112 61.227 -2.688 0.958 3.088 H14 M4M 43 M4M H15 H15 H 0 1 N N N 22.288 3.532 59.136 -4.878 0.922 1.964 H15 M4M 44 M4M H17 H17 H 0 1 N N N 23.613 -0.558 59.589 -2.939 0.658 -1.826 H17 M4M 45 M4M H18 H18 H 0 1 N N N 24.793 0.042 61.715 -0.744 0.706 -0.714 H18 M4M 46 M4M HO4 HO4 H 0 1 N N N 25.135 -2.959 63.730 4.070 4.821 0.610 HO4 M4M 47 # # 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 M4M C1 C2 DOUB Y N 1 M4M C1 C6 SING Y N 2 M4M C1 C20 SING N N 3 M4M N1 C9 SING N N 4 M4M O1 C7 DOUB N N 5 M4M S1 O2 DOUB N N 6 M4M S1 O3 DOUB N N 7 M4M S1 O4 SING N N 8 M4M S1 C10 SING N N 9 M4M C2 C3 SING Y N 10 M4M N2 C12 SING N N 11 M4M N2 C13 SING N N 12 M4M S2 N3 SING N N 13 M4M S2 O6 DOUB N N 14 M4M S2 O8 DOUB N N 15 M4M S2 C16 SING N N 16 M4M C3 C4 DOUB Y N 17 M4M C4 C5 SING Y N 18 M4M C5 C6 DOUB Y N 19 M4M C6 C7 SING N N 20 M4M C7 C8 SING N N 21 M4M O7 C20 DOUB N N 22 M4M C8 C9 DOUB Y N 23 M4M C8 C19 SING Y N 24 M4M C9 C10 SING Y N 25 M4M C10 C11 DOUB Y N 26 M4M C11 C12 SING Y N 27 M4M C12 C19 DOUB Y N 28 M4M C13 C14 DOUB Y N 29 M4M C13 C18 SING Y N 30 M4M C14 C15 SING Y N 31 M4M C15 C16 DOUB Y N 32 M4M C16 C17 SING Y N 33 M4M C17 C18 DOUB Y N 34 M4M C19 C20 SING N N 35 M4M N1 HN1 SING N N 36 M4M N1 HN1A SING N N 37 M4M C2 H2 SING N N 38 M4M N2 HN2 SING N N 39 M4M C3 H3 SING N N 40 M4M N3 HN3 SING N N 41 M4M N3 HN3A SING N N 42 M4M C4 H4 SING N N 43 M4M C5 H5 SING N N 44 M4M C11 H11 SING N N 45 M4M C14 H14 SING N N 46 M4M C15 H15 SING N N 47 M4M C17 H17 SING N N 48 M4M C18 H18 SING N N 49 M4M O4 HO4 SING N N 50 # # 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 M4M SMILES ACDLabs 12.01 "O=S(=O)(N)c1ccc(cc1)Nc4c3C(=O)c2ccccc2C(=O)c3c(c(c4)S(=O)(=O)O)N" M4M InChI InChI 1.03 "InChI=1S/C20H15N3O7S2/c21-18-15(32(28,29)30)9-14(23-10-5-7-11(8-6-10)31(22,26)27)16-17(18)20(25)13-4-2-1-3-12(13)19(16)24/h1-9,23H,21H2,(H2,22,26,27)(H,28,29,30)" M4M InChIKey InChI 1.03 RRARWTAYDLOASH-UHFFFAOYSA-N M4M SMILES_CANONICAL CACTVS 3.370 "Nc1c2C(=O)c3ccccc3C(=O)c2c(Nc4ccc(cc4)[S](N)(=O)=O)cc1[S](O)(=O)=O" M4M SMILES CACTVS 3.370 "Nc1c2C(=O)c3ccccc3C(=O)c2c(Nc4ccc(cc4)[S](N)(=O)=O)cc1[S](O)(=O)=O" M4M SMILES_CANONICAL "OpenEye OEToolkits" 1.7.2 "c1ccc2c(c1)C(=O)c3c(cc(c(c3C2=O)N)S(=O)(=O)O)Nc4ccc(cc4)S(=O)(=O)N" M4M SMILES "OpenEye OEToolkits" 1.7.2 "c1ccc2c(c1)C(=O)c3c(cc(c(c3C2=O)N)S(=O)(=O)O)Nc4ccc(cc4)S(=O)(=O)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 M4M "SYSTEMATIC NAME" ACDLabs 12.01 "1-amino-9,10-dioxo-4-[(4-sulfamoylphenyl)amino]-9,10-dihydroanthracene-2-sulfonic acid" M4M "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.2 "1-azanyl-9,10-bis(oxidanylidene)-4-[(4-sulfamoylphenyl)amino]anthracene-2-sulfonic acid" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site M4M "Create component" 2011-10-06 PDBJ M4M "Modify synonyms" 2021-03-01 PDBE # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id M4M _pdbx_chem_comp_synonyms.name "1-amino-4-(4-aminosulfonyl)phenylamino-anthraquinone-2-sulfonic acid" _pdbx_chem_comp_synonyms.provenance ? _pdbx_chem_comp_synonyms.type ? ##