data_1U1
# 
_chem_comp.id                                    1U1 
_chem_comp.name                                  "5-chloro-3-sulfamoylthiophene-2-carboxylic acid" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C5 H4 Cl N O4 S2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2013-06-05 
_chem_comp.pdbx_modified_date                    2014-05-16 
_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                        241.673 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     1U1 
_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        4KZ3 
_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 
1U1 C01 C01  C  0 1 Y N N 23.332 6.257 10.256 -1.058 1.051  -0.041 C01  1U1 1  
1U1 C02 C02  C  0 1 Y N N 22.248 5.821 9.418  0.155  0.407  -0.046 C02  1U1 2  
1U1 C03 C03  C  0 1 Y N N 21.522 4.839 10.082 0.045  -0.956 -0.012 C03  1U1 3  
1U1 S04 S04  S  0 1 Y N N 22.148 4.487 11.635 -1.657 -1.395 0.027  S04  1U1 4  
1U1 C05 C05  C  0 1 Y N N 23.412 5.644 11.453 -2.129 0.245  -0.003 C05  1U1 5  
1U1 CL6 CL06 CL 0 0 N N N 24.521 5.844 12.708 -3.775 0.795  0.019  CL06 1U1 6  
1U1 C07 C07  C  0 1 N N N 20.294 3.978 9.556  1.164  -1.898 -0.010 C07  1U1 7  
1U1 O08 O08  O  0 1 N N N 19.690 3.415 10.490 0.928  -3.226 0.025  O08  1U1 8  
1U1 O09 O09  O  0 1 N N N 19.992 4.042 8.365  2.308  -1.484 -0.040 O09  1U1 9  
1U1 S10 S10  S  0 1 N N N 21.956 6.489 7.924  1.700  1.253  -0.093 S10  1U1 10 
1U1 O11 O11  O  0 1 N N N 22.951 7.479 7.659  2.468  0.631  -1.114 O11  1U1 11 
1U1 O12 O12  O  0 1 N N N 20.598 6.884 7.801  1.397  2.642  -0.086 O12  1U1 12 
1U1 N13 N13  N  0 1 N N N 22.286 5.318 6.787  2.476  0.936  1.335  N13  1U1 13 
1U1 H1  H1   H  0 1 N N N 24.031 7.020 9.948  -1.143 2.127  -0.060 H1   1U1 14 
1U1 H2  H2   H  0 1 N N N 18.902 3.004 10.156 1.729  -3.767 0.024  H2   1U1 15 
1U1 H3  H3   H  0 1 N N N 21.636 4.565 6.885  2.054  0.371  2.001  H3   1U1 16 
1U1 H4  H4   H  0 1 N N N 22.205 5.711 5.871  3.352  1.316  1.506  H4   1U1 17 
# 
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 
1U1 N13 S10 SING N N 1  
1U1 O11 S10 DOUB N N 2  
1U1 O12 S10 DOUB N N 3  
1U1 S10 C02 SING N N 4  
1U1 O09 C07 DOUB N N 5  
1U1 C02 C03 DOUB Y N 6  
1U1 C02 C01 SING Y N 7  
1U1 C07 C03 SING N N 8  
1U1 C07 O08 SING N N 9  
1U1 C03 S04 SING Y N 10 
1U1 C01 C05 DOUB Y N 11 
1U1 C05 S04 SING Y N 12 
1U1 C05 CL6 SING N N 13 
1U1 C01 H1  SING N N 14 
1U1 O08 H2  SING N N 15 
1U1 N13 H3  SING N N 16 
1U1 N13 H4  SING N N 17 
# 
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 
1U1 SMILES           ACDLabs              12.01 "O=S(=O)(c1c(sc(Cl)c1)C(=O)O)N"                                                 
1U1 InChI            InChI                1.03  "InChI=1S/C5H4ClNO4S2/c6-3-1-2(13(7,10)11)4(12-3)5(8)9/h1H,(H,8,9)(H2,7,10,11)" 
1U1 InChIKey         InChI                1.03  DLCJPZJBDWBNQJ-UHFFFAOYSA-N                                                     
1U1 SMILES_CANONICAL CACTVS               3.370 "N[S](=O)(=O)c1cc(Cl)sc1C(O)=O"                                                 
1U1 SMILES           CACTVS               3.370 "N[S](=O)(=O)c1cc(Cl)sc1C(O)=O"                                                 
1U1 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "c1c(c(sc1Cl)C(=O)O)S(=O)(=O)N"                                                 
1U1 SMILES           "OpenEye OEToolkits" 1.7.6 "c1c(c(sc1Cl)C(=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 
1U1 "SYSTEMATIC NAME" ACDLabs              12.01 "5-chloro-3-sulfamoylthiophene-2-carboxylic acid"     
1U1 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "5-chloranyl-3-sulfamoyl-thiophene-2-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 
1U1 "Create component" 2013-06-05 RCSB 
1U1 "Initial release"  2014-05-21 RCSB 
# 
