data_M4G # _chem_comp.id M4G _chem_comp.name "[4-({5-amino-3-[(4-sulfamoylphenyl)amino]-1H-1,2,4-triazole-1-carbonyl}amino)phenoxy]acetic acid" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C17 H17 N7 O6 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2019-03-21 _chem_comp.pdbx_modified_date 2020-03-20 _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 447.425 _chem_comp.one_letter_code ? _chem_comp.three_letter_code M4G _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 6OBF _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 M4G O3 O1 O 0 1 N N N 3.634 -11.747 -21.801 7.884 0.312 0.102 O3 M4G 1 M4G C4 C1 C 0 1 Y N N 14.492 -6.320 -20.393 -6.389 -1.415 0.709 C4 M4G 2 M4G C5 C2 C 0 1 Y N N 14.098 -7.379 -21.185 -6.688 -0.379 -0.158 C5 M4G 3 M4G O4 O2 O 0 1 N N N 1.971 -14.637 -22.006 11.017 -1.192 -1.023 O4 M4G 4 M4G C6 C3 C 0 1 Y N N 12.768 -7.696 -21.383 -5.674 0.280 -0.828 C6 M4G 5 M4G N1 N1 N 0 1 Y N N 9.196 -4.281 -18.511 -1.886 0.749 0.165 N1 M4G 6 M4G C7 C4 C 0 1 Y N N 11.806 -6.932 -20.771 -4.358 -0.094 -0.634 C7 M4G 7 M4G C8 C5 C 0 1 N N N 6.906 -6.870 -19.383 1.581 0.603 0.278 C8 M4G 8 M4G N2 N2 N 0 1 N N N 11.235 -5.047 -19.303 -2.725 -1.514 0.435 N2 M4G 9 M4G C9 C6 C 0 1 Y N N 6.351 -8.986 -20.399 3.802 -0.252 0.352 C9 M4G 10 M4G O5 O3 O 0 1 N N N 1.162 -12.592 -22.355 10.455 0.705 -0.037 O5 M4G 11 M4G C10 C7 C 0 1 Y N N 5.744 -9.820 -19.474 4.373 0.915 0.841 C10 M4G 12 M4G C11 C8 C 0 1 Y N N 4.824 -10.762 -19.905 5.738 1.103 0.758 C11 M4G 13 M4G C12 C9 C 0 1 Y N N 4.518 -10.863 -21.253 6.539 0.126 0.185 C12 M4G 14 M4G N3 N3 N 0 1 N N N 14.537 -9.104 -23.190 -8.714 1.266 0.714 N3 M4G 15 M4G C13 C10 C 0 1 N N N 3.032 -12.741 -20.975 8.648 -0.734 -0.500 C13 M4G 16 M4G C14 C11 C 0 1 N N N 2.004 -13.439 -21.821 10.106 -0.354 -0.503 C14 M4G 17 M4G C15 C12 C 0 1 Y N N 5.117 -10.023 -22.181 5.969 -1.040 -0.305 C15 M4G 18 M4G N4 N4 N 0 1 Y N N 9.222 -6.306 -19.536 -0.423 -0.821 0.408 N4 M4G 19 M4G N N5 N 0 1 N N N 6.872 -4.179 -18.001 -0.511 2.707 -0.050 N M4G 20 M4G C C13 C 0 1 Y N N 7.960 -4.762 -18.505 -0.719 1.354 0.119 C M4G 21 M4G O O4 O 0 1 N N N 15.696 -9.397 -21.050 -8.413 0.738 -1.678 O M4G 22 M4G C1 C14 C 0 1 Y N N 9.905 -5.247 -19.140 -1.707 -0.566 0.340 C1 M4G 23 M4G C16 C15 C 0 1 Y N N 6.023 -9.081 -21.746 4.605 -1.231 -0.217 C16 M4G 24 M4G C2 C16 C 0 1 Y N N 12.177 -5.861 -19.971 -4.054 -1.133 0.236 C2 M4G 25 M4G C3 C17 C 0 1 Y N N 13.521 -5.550 -19.783 -5.076 -1.793 0.908 C3 M4G 26 M4G N5 N6 N 0 1 Y N N 7.959 -5.982 -19.139 0.248 0.405 0.268 N5 M4G 27 M4G N6 N7 N 0 1 N N N 7.273 -8.000 -20.027 2.416 -0.443 0.436 N6 M4G 28 M4G O1 O5 O 0 1 N N N 16.291 -7.503 -22.520 -9.159 -1.029 -0.076 O1 M4G 29 M4G O2 O6 O 0 1 N N N 5.780 -6.595 -19.015 2.029 1.724 0.146 O2 M4G 30 M4G S S1 S 0 1 N N N 15.304 -8.385 -21.988 -8.364 0.101 -0.409 S M4G 31 M4G H1 H1 H 0 1 N N N 15.539 -6.097 -20.253 -7.182 -1.925 1.234 H1 M4G 32 M4G H2 H2 H 0 1 N N N 1.250 -14.848 -22.588 11.940 -0.904 -1.003 H2 M4G 33 M4G H3 H3 H 0 1 N N N 12.490 -8.531 -22.009 -5.910 1.088 -1.505 H3 M4G 34 M4G H4 H4 H 0 1 N N N 10.761 -7.164 -20.912 -3.567 0.422 -1.158 H4 M4G 35 M4G H5 H5 H 0 1 N N N 11.599 -4.210 -18.895 -2.510 -2.437 0.639 H5 M4G 36 M4G H6 H6 H 0 1 N N N 5.986 -9.736 -18.425 3.749 1.676 1.288 H6 M4G 37 M4G H7 H7 H 0 1 N N N 4.346 -11.417 -19.191 6.183 2.011 1.139 H7 M4G 38 M4G H8 H8 H 0 1 N N N 13.844 -9.723 -22.821 -8.035 1.551 1.345 H8 M4G 39 M4G H9 H9 H 0 1 N N N 14.096 -8.414 -23.764 -9.598 1.664 0.741 H9 M4G 40 M4G H10 H10 H 0 1 N N N 2.551 -12.271 -20.105 8.514 -1.655 0.068 H10 M4G 41 M4G H11 H11 H 0 1 N N N 3.791 -13.459 -20.631 8.310 -0.887 -1.525 H11 M4G 42 M4G H12 H12 H 0 1 N N N 4.876 -10.107 -23.230 6.594 -1.801 -0.747 H12 M4G 43 M4G H13 H13 H 0 1 N N N 7.119 -3.292 -17.610 -1.268 3.306 -0.148 H13 M4G 44 M4G H14 H14 H 0 1 N N N 6.198 -4.047 -18.728 0.393 3.060 -0.071 H14 M4G 45 M4G H15 H15 H 0 1 N N N 6.482 -8.411 -22.458 4.161 -2.139 -0.598 H15 M4G 46 M4G H16 H16 H 0 1 N N N 13.803 -4.711 -19.164 -4.842 -2.599 1.588 H16 M4G 47 M4G H17 H17 H 0 1 N N N 8.239 -8.137 -20.246 2.058 -1.328 0.608 H17 M4G 48 # # 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 M4G N3 S SING N N 1 M4G O1 S DOUB N N 2 M4G O5 C14 DOUB N N 3 M4G C15 C16 DOUB Y N 4 M4G C15 C12 SING Y N 5 M4G O4 C14 SING N N 6 M4G S C5 SING N N 7 M4G S O DOUB N N 8 M4G C14 C13 SING N N 9 M4G O3 C12 SING N N 10 M4G O3 C13 SING N N 11 M4G C16 C9 SING Y N 12 M4G C6 C5 DOUB Y N 13 M4G C6 C7 SING Y N 14 M4G C12 C11 DOUB Y N 15 M4G C5 C4 SING Y N 16 M4G C7 C2 DOUB Y N 17 M4G C9 N6 SING N N 18 M4G C9 C10 DOUB Y N 19 M4G C4 C3 DOUB Y N 20 M4G N6 C8 SING N N 21 M4G C2 C3 SING Y N 22 M4G C2 N2 SING N N 23 M4G C11 C10 SING Y N 24 M4G N4 C1 DOUB Y N 25 M4G N4 N5 SING Y N 26 M4G C8 N5 SING N N 27 M4G C8 O2 DOUB N N 28 M4G N2 C1 SING N N 29 M4G C1 N1 SING Y N 30 M4G N5 C SING Y N 31 M4G N1 C DOUB Y N 32 M4G C N SING N N 33 M4G C4 H1 SING N N 34 M4G O4 H2 SING N N 35 M4G C6 H3 SING N N 36 M4G C7 H4 SING N N 37 M4G N2 H5 SING N N 38 M4G C10 H6 SING N N 39 M4G C11 H7 SING N N 40 M4G N3 H8 SING N N 41 M4G N3 H9 SING N N 42 M4G C13 H10 SING N N 43 M4G C13 H11 SING N N 44 M4G C15 H12 SING N N 45 M4G N H13 SING N N 46 M4G N H14 SING N N 47 M4G C16 H15 SING N N 48 M4G C3 H16 SING N N 49 M4G N6 H17 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 M4G SMILES ACDLabs 12.01 "O(c3ccc(NC(n1nc(nc1N)Nc2ccc(cc2)S(N)(=O)=O)=O)cc3)CC(O)=O" M4G InChI InChI 1.03 "InChI=1S/C17H17N7O6S/c18-15-22-16(20-10-3-7-13(8-4-10)31(19,28)29)23-24(15)17(27)21-11-1-5-12(6-2-11)30-9-14(25)26/h1-8H,9H2,(H,21,27)(H,25,26)(H2,19,28,29)(H3,18,20,22,23)" M4G InChIKey InChI 1.03 QQXWNIAQCDPFCH-UHFFFAOYSA-N M4G SMILES_CANONICAL CACTVS 3.385 "Nc1nc(Nc2ccc(cc2)[S](N)(=O)=O)nn1C(=O)Nc3ccc(OCC(O)=O)cc3" M4G SMILES CACTVS 3.385 "Nc1nc(Nc2ccc(cc2)[S](N)(=O)=O)nn1C(=O)Nc3ccc(OCC(O)=O)cc3" M4G SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "c1cc(ccc1NC(=O)n2c(nc(n2)Nc3ccc(cc3)S(=O)(=O)N)N)OCC(=O)O" M4G SMILES "OpenEye OEToolkits" 2.0.7 "c1cc(ccc1NC(=O)n2c(nc(n2)Nc3ccc(cc3)S(=O)(=O)N)N)OCC(=O)O" # # 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 M4G "SYSTEMATIC NAME" ACDLabs 12.01 "[4-({5-amino-3-[(4-sulfamoylphenyl)amino]-1H-1,2,4-triazole-1-carbonyl}amino)phenoxy]acetic acid" M4G "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "2-[4-[[5-azanyl-3-[(4-sulfamoylphenyl)amino]-1,2,4-triazol-1-yl]carbonylamino]phenoxy]ethanoic 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 M4G "Create component" 2019-03-21 RCSB M4G "Initial release" 2020-03-25 RCSB ##