data_G1N # _chem_comp.id G1N _chem_comp.name "5-(pyridin-3-ylsulfonylamino)-1,3-thiazole-4-carboxylic acid" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C9 H7 N3 O4 S2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2018-08-21 _chem_comp.pdbx_modified_date 2018-11-30 _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 285.300 _chem_comp.one_letter_code ? _chem_comp.three_letter_code G1N _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 6HF5 _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site EBI # 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 G1N O24 O1 O 0 1 N N N 8.499 22.494 6.627 -4.483 -0.313 1.342 O24 G1N 1 G1N C6 C1 C 0 1 N N N 7.352 22.683 6.072 -3.262 -0.641 0.872 C6 G1N 2 G1N O25 O2 O 0 1 N N N 7.375 23.364 4.980 -2.847 -1.778 0.996 O25 G1N 3 G1N C4 C2 C 0 1 Y N N 6.237 22.039 6.556 -2.436 0.370 0.213 C4 G1N 4 G1N N3 N1 N 0 1 Y N N 6.253 21.133 7.609 -2.834 1.636 0.046 N3 G1N 5 G1N C2 C3 C 0 1 Y N N 5.125 20.528 7.973 -2.024 2.436 -0.547 C2 G1N 6 G1N S1 S1 S 0 1 Y N N 3.937 21.031 6.818 -0.548 1.586 -0.990 S1 G1N 7 G1N C5 C4 C 0 1 Y N N 5.011 22.096 5.964 -1.180 0.101 -0.283 C5 G1N 8 G1N N9 N2 N 0 1 N N N 4.650 22.836 4.927 -0.532 -1.117 -0.238 N9 G1N 9 G1N S10 S2 S 0 1 N N N 3.080 22.783 4.306 0.984 -1.273 -0.884 S10 G1N 10 G1N O12 O3 O 0 1 N N N 2.996 23.986 3.413 1.384 -2.617 -0.651 O12 G1N 11 G1N O11 O4 O 0 1 N N N 2.041 23.020 5.402 0.930 -0.692 -2.180 O11 G1N 12 G1N C15 C5 C 0 1 Y N N 2.573 21.360 3.213 2.065 -0.260 0.070 C15 G1N 13 G1N C16 C6 C 0 1 Y N N 3.256 21.001 2.040 2.274 1.066 -0.278 C16 G1N 14 G1N C17 C7 C 0 1 Y N N 2.769 19.954 1.248 3.128 1.827 0.506 C17 G1N 15 G1N C18 C8 C 0 1 Y N N 1.586 19.276 1.584 3.739 1.243 1.599 C18 G1N 16 G1N N19 N3 N 0 1 Y N N 0.853 19.630 2.718 3.516 -0.022 1.901 N19 G1N 17 G1N C20 C9 C 0 1 Y N N 1.374 20.686 3.525 2.711 -0.775 1.179 C20 G1N 18 G1N H1 H1 H 0 1 N N N 9.176 22.909 6.106 -4.953 -1.046 1.761 H1 G1N 19 G1N H2 H2 H 0 1 N N N 4.981 19.863 8.812 -2.220 3.479 -0.746 H2 G1N 20 G1N H3 H3 H 0 1 N N N 5.259 22.584 4.175 -0.965 -1.882 0.173 H3 G1N 21 G1N H4 H4 H 0 1 N N N 4.152 21.530 1.750 1.783 1.495 -1.138 H4 G1N 22 G1N H5 H5 H 0 1 N N N 3.313 19.662 0.362 3.314 2.863 0.264 H5 G1N 23 G1N H6 H6 H 0 1 N N N 1.238 18.469 0.956 4.405 1.829 2.214 H6 G1N 24 G1N H7 H7 H 0 1 N N N 0.828 20.980 4.409 2.550 -1.806 1.459 H7 G1N 25 # 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 G1N C17 C18 DOUB Y N 1 G1N C17 C16 SING Y N 2 G1N C18 N19 SING Y N 3 G1N C16 C15 DOUB Y N 4 G1N N19 C20 DOUB Y N 5 G1N C15 C20 SING Y N 6 G1N C15 S10 SING N N 7 G1N O12 S10 DOUB N N 8 G1N S10 N9 SING N N 9 G1N S10 O11 DOUB N N 10 G1N N9 C5 SING N N 11 G1N O25 C6 DOUB N N 12 G1N C5 C4 DOUB Y N 13 G1N C5 S1 SING Y N 14 G1N C6 C4 SING N N 15 G1N C6 O24 SING N N 16 G1N C4 N3 SING Y N 17 G1N S1 C2 SING Y N 18 G1N N3 C2 DOUB Y N 19 G1N O24 H1 SING N N 20 G1N C2 H2 SING N N 21 G1N N9 H3 SING N N 22 G1N C16 H4 SING N N 23 G1N C17 H5 SING N N 24 G1N C18 H6 SING N N 25 G1N C20 H7 SING N N 26 # 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 G1N InChI InChI 1.03 "InChI=1S/C9H7N3O4S2/c13-9(14)7-8(17-5-11-7)12-18(15,16)6-2-1-3-10-4-6/h1-5,12H,(H,13,14)" G1N InChIKey InChI 1.03 OLGRJQGVXXCIMN-UHFFFAOYSA-N G1N SMILES_CANONICAL CACTVS 3.385 "OC(=O)c1ncsc1N[S](=O)(=O)c2cccnc2" G1N SMILES CACTVS 3.385 "OC(=O)c1ncsc1N[S](=O)(=O)c2cccnc2" G1N SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "c1cc(cnc1)S(=O)(=O)Nc2c(ncs2)C(=O)O" G1N SMILES "OpenEye OEToolkits" 2.0.6 "c1cc(cnc1)S(=O)(=O)Nc2c(ncs2)C(=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 G1N "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "5-(pyridin-3-ylsulfonylamino)-1,3-thiazole-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 G1N "Create component" 2018-08-21 EBI G1N "Initial release" 2018-12-05 RCSB #