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 
# 
