data_7NF
# 
_chem_comp.id                                    7NF 
_chem_comp.name                                  "2-ethoxycarbonyl-1,3-thiazole-4-carboxylic acid" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C7 H7 N O4 S" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2016-11-27 
_chem_comp.pdbx_modified_date                    2023-11-03 
_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                        201.200 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     7NF 
_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        5MHN 
_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.pdbx_backbone_atom_flag 
_chem_comp_atom.pdbx_n_terminal_atom_flag 
_chem_comp_atom.pdbx_c_terminal_atom_flag 
_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 
7NF O11 O1  O 0 1 N N N Y N Y 51.751 72.771 13.654 4.266  0.352  0.006  O11 7NF 1  
7NF C47 C1  C 0 1 N N N Y N Y 50.955 72.615 12.739 3.310  -0.399 0.002  C47 7NF 2  
7NF C48 C2  C 0 1 Y N N N N N 49.495 72.809 12.956 1.942  0.149  -0.000 C48 7NF 3  
7NF N9  N1  N 0 1 Y N N N N N 48.561 72.312 12.056 0.870  -0.618 0.001  N9  7NF 4  
7NF C50 C3  C 0 1 Y N N N N N 47.345 72.565 12.490 -0.273 -0.001 -0.000 C50 7NF 5  
7NF C51 C4  C 0 1 N N N N N N 46.321 71.949 11.604 -1.593 -0.658 0.001  C51 7NF 6  
7NF O10 O2  O 0 1 N N N N N N 45.220 72.416 11.431 -1.668 -1.871 0.004  O10 7NF 7  
7NF O9  O3  O 0 1 N N N N N N 46.744 70.810 11.049 -2.716 0.086  -0.000 O9  7NF 8  
7NF C52 C5  C 0 1 N N N N N N 45.924 70.265 9.974  -3.980 -0.628 0.001  C52 7NF 9  
7NF C53 C6  C 0 1 N N N N N N 44.979 69.391 10.437 -5.134 0.377  -0.001 C53 7NF 10 
7NF S   S1  S 0 1 Y N N N N N 47.264 73.444 13.976 -0.006 1.738  -0.003 S   7NF 11 
7NF C49 C7  C 0 1 Y N N N N N 48.984 73.442 14.041 1.687  1.495  0.003  C49 7NF 12 
7NF H2  H2  H 0 1 N N N N N N 46.577 69.737 9.263  -4.044 -1.256 -0.887 H2  7NF 13 
7NF H3  H3  H 0 1 N N N N N N 45.417 71.095 9.460  -4.044 -1.252 0.892  H3  7NF 14 
7NF H4  H4  H 0 1 N N N N N N 44.388 69.008 9.592  -5.070 1.005  0.888  H4  7NF 15 
7NF H5  H5  H 0 1 N N N N N N 45.474 68.552 10.948 -5.070 1.001  -0.892 H5  7NF 16 
7NF H6  H6  H 0 1 N N N N N N 44.315 69.910 11.144 -6.083 -0.159 0.000  H6  7NF 17 
7NF H7  H7  H 0 1 N N N N N N 49.572 73.882 14.833 2.434  2.276  0.007  H7  7NF 18 
7NF OXT OXT O 0 1 N Y N Y N Y 51.334 72.286 11.492 3.501  -1.733 -0.007 O1  7NF 19 
7NF H1  H1  H 0 1 N Y N Y N Y 52.280 72.203 11.460 4.416  -2.045 -0.006 H1  7NF 20 
# 
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 
7NF C52 C53 SING N N 1  
7NF C52 O9  SING N N 2  
7NF O9  C51 SING N N 3  
7NF O10 C51 DOUB N N 4  
7NF C51 C50 SING N N 5  
7NF N9  C50 DOUB Y N 6  
7NF N9  C48 SING Y N 7  
7NF C50 S   SING Y N 8  
7NF C47 C48 SING N N 9  
7NF C47 O11 DOUB N N 10 
7NF C48 C49 DOUB Y N 11 
7NF S   C49 SING Y N 12 
7NF C52 H2  SING N N 13 
7NF C52 H3  SING N N 14 
7NF C53 H4  SING N N 15 
7NF C53 H5  SING N N 16 
7NF C53 H6  SING N N 17 
7NF C49 H7  SING N N 18 
7NF C47 OXT SING N N 19 
7NF OXT H1  SING N N 20 
# 
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 
7NF InChI            InChI                1.03  "InChI=1S/C7H7NO4S/c1-2-12-7(11)5-8-4(3-13-5)6(9)10/h3H,2H2,1H3,(H,9,10)" 
7NF InChIKey         InChI                1.03  CDZCZDWBECKRKA-UHFFFAOYSA-N                                               
7NF SMILES_CANONICAL CACTVS               3.385 "CCOC(=O)c1scc(n1)C(O)=O"                                                 
7NF SMILES           CACTVS               3.385 "CCOC(=O)c1scc(n1)C(O)=O"                                                 
7NF SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "CCOC(=O)c1nc(cs1)C(=O)O"                                                 
7NF SMILES           "OpenEye OEToolkits" 2.0.6 "CCOC(=O)c1nc(cs1)C(=O)O"                                                 
# 
_pdbx_chem_comp_identifier.comp_id           7NF 
_pdbx_chem_comp_identifier.type              "SYSTEMATIC NAME" 
_pdbx_chem_comp_identifier.program           "OpenEye OEToolkits" 
_pdbx_chem_comp_identifier.program_version   2.0.6 
_pdbx_chem_comp_identifier.identifier        "2-ethoxycarbonyl-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 
7NF "Create component"   2016-11-27 EBI  
7NF "Other modification" 2016-11-27 EBI  
7NF "Initial release"    2017-12-20 RCSB 
7NF "Modify backbone"    2023-11-03 PDBE 
# 
