data_M57 # _chem_comp.id M57 _chem_comp.name "2-[4-({5-amino-3-[(4-sulfamoylphenyl)amino]-1H-1,2,4-triazole-1-carbonyl}amino)phenyl]-1,3-oxazole-4-carboxylic acid" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C19 H16 N8 O6 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2019-03-25 _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 484.445 _chem_comp.one_letter_code ? _chem_comp.three_letter_code M57 _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 6OCC _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 M57 O3 O1 O 0 1 N N N -0.509 2.862 138.348 -9.992 -2.523 -0.743 O3 M57 1 M57 C4 C1 C 0 1 Y N N -13.124 8.465 136.662 7.308 1.375 -0.031 C4 M57 2 M57 C5 C2 C 0 1 Y N N -14.445 8.720 136.328 7.526 0.034 -0.291 C5 M57 3 M57 O4 O2 O 0 1 N N N -1.291 0.804 137.927 -11.413 -0.870 -0.316 O4 M57 4 M57 C6 C3 C 0 1 Y N N -14.772 9.733 135.445 6.464 -0.796 -0.597 C6 M57 5 M57 N1 N1 N 0 1 Y N N -9.331 11.842 133.859 2.671 -0.437 0.503 N1 M57 6 M57 C7 C4 C 0 1 Y N N -13.768 10.508 134.889 5.180 -0.289 -0.644 C7 M57 7 M57 C8 C5 C 0 1 N N N -7.156 9.203 134.763 -0.776 -0.019 0.479 C8 M57 8 M57 N2 N2 N 0 1 N N N -11.425 11.081 134.637 3.660 1.574 -0.430 N2 M57 9 M57 C9 C6 C 0 1 Y N N -6.634 7.063 135.713 -2.930 0.890 0.048 C9 M57 10 M57 O5 O3 O 0 1 Y N N -3.993 2.854 135.460 -8.035 1.518 0.250 O5 M57 11 M57 C10 C7 C 0 1 Y N N -6.094 6.864 136.978 -3.724 1.995 0.331 C10 M57 12 M57 C11 C8 C 0 1 Y N N -5.201 5.827 137.185 -5.097 1.880 0.315 C11 M57 13 M57 C12 C9 C 0 1 Y N N -4.847 4.996 136.120 -5.690 0.653 0.013 C12 M57 14 M57 N3 N3 N 0 1 N N N -15.279 7.492 138.560 9.431 -1.127 1.321 N3 M57 15 M57 C13 C10 C 0 1 Y N N -3.914 3.904 136.307 -7.163 0.527 -0.005 C13 M57 16 M57 C14 C11 C 0 1 Y N N -2.401 2.582 136.944 -9.156 -0.294 -0.193 C14 M57 17 M57 C15 C12 C 0 1 N N N -1.302 2.106 137.802 -10.260 -1.242 -0.420 C15 M57 18 M57 N4 N4 N 0 1 Y N N -9.465 9.813 134.911 1.318 1.126 -0.124 N4 M57 19 M57 N N5 N 0 1 N N N -6.966 11.825 133.426 1.167 -2.125 1.318 N M57 20 M57 C C13 C 0 1 Y N N -8.109 11.319 133.895 1.466 -0.898 0.762 C M57 21 M57 O O4 O 0 1 N N N -15.655 6.457 136.357 9.159 -1.785 -1.042 O M57 22 M57 C1 C14 C 0 1 Y N N -10.090 10.886 134.485 2.581 0.786 -0.032 C1 M57 23 M57 C16 C15 C 0 1 Y N N -3.002 2.003 135.888 -9.278 1.023 0.137 C16 M57 24 M57 C17 C16 C 0 1 Y N N -5.398 5.202 134.862 -4.890 -0.455 -0.271 C17 M57 25 M57 C18 C17 C 0 1 Y N N -6.285 6.234 134.657 -3.517 -0.334 -0.252 C18 M57 26 M57 C2 C18 C 0 1 Y N N -12.434 10.272 135.217 4.957 1.058 -0.384 C2 M57 27 M57 C3 C19 C 0 1 Y N N -12.118 9.238 136.106 6.026 1.888 -0.071 C3 M57 28 M57 N5 N6 N 0 1 Y N N -8.182 10.105 134.519 0.567 0.054 0.384 N5 M57 29 M57 N6 N7 N 0 1 N N N -7.539 8.082 135.411 -1.538 1.010 0.060 N6 M57 30 M57 N7 N8 N 0 1 Y N N -2.995 3.801 137.202 -7.828 -0.568 -0.273 N7 M57 31 M57 O1 O5 O 0 1 N N N -16.960 8.414 137.062 10.039 0.479 -0.452 O1 M57 32 M57 O2 O6 O 0 1 N N N -6.025 9.477 134.403 -1.299 -1.013 0.942 O2 M57 33 M57 S S1 S 0 1 N N N -15.714 7.716 137.045 9.162 -0.618 -0.232 S M57 34 M57 H1 H1 H 0 1 N N N 0.105 2.356 138.868 -10.749 -3.108 -0.882 H1 M57 35 M57 H2 H2 H 0 1 N N N -12.881 7.669 137.351 8.140 2.020 0.207 H2 M57 36 M57 H3 H3 H 0 1 N N N -15.805 9.919 135.190 6.638 -1.843 -0.800 H3 M57 37 M57 H4 H4 H 0 1 N N N -14.020 11.299 134.198 4.351 -0.937 -0.887 H4 M57 38 M57 H5 H5 H 0 1 N N N -11.756 11.952 134.274 3.510 2.482 -0.739 H5 M57 39 M57 H6 H6 H 0 1 N N N -6.370 7.515 137.795 -3.265 2.944 0.564 H6 M57 40 M57 H7 H7 H 0 1 N N N -4.780 5.661 138.166 -5.714 2.739 0.535 H7 M57 41 M57 H8 H8 H 0 1 N N N -15.962 6.927 139.023 10.033 -1.869 1.491 H8 M57 42 M57 H9 H9 H 0 1 N N N -14.392 7.032 138.587 8.988 -0.683 2.061 H9 M57 43 M57 H10 H10 H 0 1 N N N -7.142 12.716 133.009 1.881 -2.737 1.556 H10 M57 44 M57 H11 H11 H 0 1 N N N -6.316 11.932 134.178 0.243 -2.375 1.472 H11 M57 45 M57 H12 H12 H 0 1 N N N -2.752 1.045 135.456 -10.200 1.566 0.282 H12 M57 46 M57 H13 H13 H 0 1 N N N -5.130 4.551 134.043 -5.345 -1.406 -0.504 H13 M57 47 M57 H14 H14 H 0 1 N N N -6.708 6.398 133.677 -2.897 -1.191 -0.472 H14 M57 48 M57 H15 H15 H 0 1 N N N -11.087 9.042 136.359 5.857 2.935 0.132 H15 M57 49 M57 H16 H16 H 0 1 N N N -8.496 7.979 135.682 -1.120 1.835 -0.234 H16 M57 50 # # 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 M57 N C SING N N 1 M57 N1 C DOUB Y N 2 M57 N1 C1 SING Y N 3 M57 C N5 SING Y N 4 M57 O2 C8 DOUB N N 5 M57 C1 N2 SING N N 6 M57 C1 N4 DOUB Y N 7 M57 N5 C8 SING N N 8 M57 N5 N4 SING Y N 9 M57 N2 C2 SING N N 10 M57 C18 C17 DOUB Y N 11 M57 C18 C9 SING Y N 12 M57 C8 N6 SING N N 13 M57 C17 C12 SING Y N 14 M57 C7 C2 DOUB Y N 15 M57 C7 C6 SING Y N 16 M57 C2 C3 SING Y N 17 M57 N6 C9 SING N N 18 M57 C6 C5 DOUB Y N 19 M57 O5 C16 SING Y N 20 M57 O5 C13 SING Y N 21 M57 C9 C10 DOUB Y N 22 M57 C16 C14 DOUB Y N 23 M57 C3 C4 DOUB Y N 24 M57 C12 C13 SING N N 25 M57 C12 C11 DOUB Y N 26 M57 C13 N7 DOUB Y N 27 M57 C5 C4 SING Y N 28 M57 C5 S SING N N 29 M57 O S DOUB N N 30 M57 C14 N7 SING Y N 31 M57 C14 C15 SING N N 32 M57 C10 C11 SING Y N 33 M57 S O1 DOUB N N 34 M57 S N3 SING N N 35 M57 C15 O4 DOUB N N 36 M57 C15 O3 SING N N 37 M57 O3 H1 SING N N 38 M57 C4 H2 SING N N 39 M57 C6 H3 SING N N 40 M57 C7 H4 SING N N 41 M57 N2 H5 SING N N 42 M57 C10 H6 SING N N 43 M57 C11 H7 SING N N 44 M57 N3 H8 SING N N 45 M57 N3 H9 SING N N 46 M57 N H10 SING N N 47 M57 N H11 SING N N 48 M57 C16 H12 SING N N 49 M57 C17 H13 SING N N 50 M57 C18 H14 SING N N 51 M57 C3 H15 SING N N 52 M57 N6 H16 SING N N 53 # # 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 M57 SMILES ACDLabs 12.01 "OC(=O)c1nc(oc1)c2ccc(cc2)NC(n3nc(nc3N)Nc4ccc(cc4)S(N)(=O)=O)=O" M57 InChI InChI 1.03 "InChI=1S/C19H16N8O6S/c20-17-25-18(22-11-5-7-13(8-6-11)34(21,31)32)26-27(17)19(30)23-12-3-1-10(2-4-12)15-24-14(9-33-15)16(28)29/h1-9H,(H,23,30)(H,28,29)(H2,21,31,32)(H3,20,22,25,26)" M57 InChIKey InChI 1.03 SCZCTYREODBPFV-UHFFFAOYSA-N M57 SMILES_CANONICAL CACTVS 3.385 "Nc1nc(Nc2ccc(cc2)[S](N)(=O)=O)nn1C(=O)Nc3ccc(cc3)c4occ(n4)C(O)=O" M57 SMILES CACTVS 3.385 "Nc1nc(Nc2ccc(cc2)[S](N)(=O)=O)nn1C(=O)Nc3ccc(cc3)c4occ(n4)C(O)=O" M57 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "c1cc(ccc1c2nc(co2)C(=O)O)NC(=O)n3c(nc(n3)Nc4ccc(cc4)S(=O)(=O)N)N" M57 SMILES "OpenEye OEToolkits" 2.0.7 "c1cc(ccc1c2nc(co2)C(=O)O)NC(=O)n3c(nc(n3)Nc4ccc(cc4)S(=O)(=O)N)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 M57 "SYSTEMATIC NAME" ACDLabs 12.01 "2-[4-({5-amino-3-[(4-sulfamoylphenyl)amino]-1H-1,2,4-triazole-1-carbonyl}amino)phenyl]-1,3-oxazole-4-carboxylic acid" M57 "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "2-[4-[[5-azanyl-3-[(4-sulfamoylphenyl)amino]-1,2,4-triazol-1-yl]carbonylamino]phenyl]-1,3-oxazole-4-carboxylic 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 M57 "Create component" 2019-03-25 RCSB M57 "Initial release" 2020-03-25 RCSB ##