data_0S0 # _chem_comp.id 0S0 _chem_comp.name "4-[(E)-(6-hydroxy-2-oxo-1,2-dihydropyridin-3-yl)diazenyl]benzenesulfonamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C11 H10 N4 O4 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2012-05-14 _chem_comp.pdbx_modified_date 2012-08-17 _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 294.287 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 0S0 _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 4EZ3 _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 0S0 O01 O01 O 0 1 N N N -1.676 -4.023 29.048 3.496 -2.302 -0.015 O01 0S0 1 0S0 C02 C02 C 0 1 N N N -0.836 -4.298 28.194 3.932 -1.163 -0.001 C02 0S0 2 0S0 N03 N03 N 0 1 N N N 0.016 -3.349 27.825 5.261 -0.951 0.014 N03 0S0 3 0S0 C04 C04 C 0 1 N N N 0.985 -3.570 26.874 5.768 0.310 0.030 C04 0S0 4 0S0 O05 O05 O 0 1 N N N 1.832 -2.569 26.541 7.107 0.489 0.044 O05 0S0 5 0S0 C06 C06 C 0 1 N N N 1.099 -4.810 26.248 4.935 1.410 0.031 C06 0S0 6 0S0 C07 C07 C 0 1 N N N 0.218 -5.834 26.587 3.558 1.236 0.016 C07 0S0 7 0S0 C08 C08 C 0 1 N N N -0.771 -5.585 27.576 3.038 -0.062 -0.007 C08 0S0 8 0S0 N09 N09 N 0 1 N N N -1.669 -6.676 27.885 1.696 -0.265 -0.022 N09 0S0 9 0S0 N10 N10 N 0 1 N N N -2.579 -6.635 28.702 0.891 0.743 -0.015 N10 0S0 10 0S0 C11 C11 C 0 1 Y N N -3.641 -7.640 28.573 -0.461 0.538 -0.031 C11 0S0 11 0S0 C12 C12 C 0 1 Y N N -3.557 -8.579 27.518 -0.974 -0.762 -0.047 C12 0S0 12 0S0 C13 C13 C 0 1 Y N N -4.512 -9.516 27.398 -2.339 -0.961 -0.062 C13 0S0 13 0S0 C14 C14 C 0 1 Y N N -5.592 -9.532 28.328 -3.200 0.123 -0.061 C14 0S0 14 0S0 S15 S15 S 0 1 N N N -6.865 -10.748 28.175 -4.942 -0.141 -0.079 S15 0S0 15 0S0 O16 O16 O 0 1 N N N -6.472 -11.871 27.368 -5.146 -1.432 -0.636 O16 0S0 16 0S0 N17 N17 N 0 1 N N N -7.332 -11.220 29.636 -5.441 -0.228 1.497 N17 0S0 17 0S0 O18 O18 O 0 1 N N N -7.945 -10.157 27.337 -5.521 1.039 -0.619 O18 0S0 18 0S0 C19 C19 C 0 1 Y N N -5.682 -8.597 29.365 -2.699 1.413 -0.045 C19 0S0 19 0S0 C20 C20 C 0 1 Y N N -4.714 -7.651 29.499 -1.336 1.627 -0.024 C20 0S0 20 0S0 H1 H1 H 0 1 N N N -0.049 -2.447 28.251 5.866 -1.709 0.014 H1 0S0 21 0S0 H2 H2 H 0 1 N N N 1.865 -4.976 25.505 5.353 2.405 0.048 H2 0S0 22 0S0 H3 H3 H 0 1 N N N 0.285 -6.799 26.107 2.898 2.090 0.017 H3 0S0 23 0S0 H5 H5 H 0 1 N N N -2.735 -8.543 26.818 -0.304 -1.609 -0.048 H5 0S0 24 0S0 H6 H6 H 0 1 N N N -4.462 -10.249 26.606 -2.737 -1.964 -0.075 H6 0S0 25 0S0 H7 H7 H 0 1 N N N -6.550 -11.602 30.129 -6.335 0.060 1.740 H7 0S0 26 0S0 H8 H8 H 0 1 N N N -7.692 -10.435 30.140 -4.839 -0.566 2.179 H8 0S0 27 0S0 H9 H9 H 0 1 N N N -6.514 -8.626 30.054 -3.376 2.254 -0.044 H9 0S0 28 0S0 H10 H10 H 0 1 N N N -4.762 -6.923 30.295 -0.947 2.634 -0.007 H10 0S0 29 0S0 H11 H11 H 0 1 N N N 1.625 -1.796 27.052 7.379 1.417 0.054 H11 0S0 30 # 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 0S0 C06 C07 SING N N 1 0S0 C06 C04 DOUB N N 2 0S0 O05 C04 SING N N 3 0S0 C07 C08 DOUB N N 4 0S0 C04 N03 SING N N 5 0S0 O18 S15 DOUB N N 6 0S0 O16 S15 DOUB N N 7 0S0 C13 C12 DOUB Y N 8 0S0 C13 C14 SING Y N 9 0S0 C12 C11 SING Y N 10 0S0 C08 N09 SING N N 11 0S0 C08 C02 SING N N 12 0S0 N03 C02 SING N N 13 0S0 N09 N10 DOUB N N 14 0S0 S15 C14 SING N N 15 0S0 S15 N17 SING N N 16 0S0 C02 O01 DOUB N N 17 0S0 C14 C19 DOUB Y N 18 0S0 C11 N10 SING N N 19 0S0 C11 C20 DOUB Y N 20 0S0 C19 C20 SING Y N 21 0S0 N03 H1 SING N N 22 0S0 C06 H2 SING N N 23 0S0 C07 H3 SING N N 24 0S0 C12 H5 SING N N 25 0S0 C13 H6 SING N N 26 0S0 N17 H7 SING N N 27 0S0 N17 H8 SING N N 28 0S0 C19 H9 SING N N 29 0S0 C20 H10 SING N N 30 0S0 O05 H11 SING N N 31 # 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 0S0 SMILES ACDLabs 12.01 "O=C2C(/N=N/c1ccc(cc1)S(=O)(=O)N)=CC=C(O)N2" 0S0 InChI InChI 1.03 "InChI=1S/C11H10N4O4S/c12-20(18,19)8-3-1-7(2-4-8)14-15-9-5-6-10(16)13-11(9)17/h1-6H,(H2,12,18,19)(H2,13,16,17)/b15-14+" 0S0 InChIKey InChI 1.03 NVVKOBSVOCFOEN-CCEZHUSRSA-N 0S0 SMILES_CANONICAL CACTVS 3.370 "N[S](=O)(=O)c1ccc(cc1)N=NC2=CC=C(O)NC2=O" 0S0 SMILES CACTVS 3.370 "N[S](=O)(=O)c1ccc(cc1)N=NC2=CC=C(O)NC2=O" 0S0 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "c1cc(ccc1/N=N/C2=CC=C(NC2=O)O)S(=O)(=O)N" 0S0 SMILES "OpenEye OEToolkits" 1.7.6 "c1cc(ccc1N=NC2=CC=C(NC2=O)O)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 0S0 "SYSTEMATIC NAME" ACDLabs 12.01 "4-[(E)-(6-hydroxy-2-oxo-1,2-dihydropyridin-3-yl)diazenyl]benzenesulfonamide" 0S0 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "4-[(E)-(6-oxidanyl-2-oxidanylidene-1H-pyridin-3-yl)diazenyl]benzenesulfonamide" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 0S0 "Create component" 2012-05-14 RCSB #