data_60P
# 
_chem_comp.id                                    60P 
_chem_comp.name                                  "3-methylthiophene-2-carboxylic acid" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C6 H6 O2 S" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2016-01-12 
_chem_comp.pdbx_modified_date                    2016-04-22 
_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                        142.176 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     60P 
_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        5HIS 
_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 
60P S01  S1 S 0 1 Y N N -16.288 3.291  -11.504 1.011  1.409  -0.000 S01  60P 1  
60P C02  C1 C 0 1 Y N N -17.163 2.165  -12.447 -0.127 0.069  -0.000 C02  60P 2  
60P C03  C2 C 0 1 Y N N -17.170 2.659  -13.747 0.569  -1.108 -0.000 C03  60P 3  
60P C04  C3 C 0 1 Y N N -16.513 3.875  -13.937 1.932  -0.934 0.000  C04  60P 4  
60P C05  C4 C 0 1 Y N N -15.931 4.370  -12.793 2.341  0.341  0.000  C05  60P 5  
60P C06  C5 C 0 1 N N N -17.846 1.970  -14.880 -0.093 -2.462 -0.000 C06  60P 6  
60P C07  C6 C 0 1 N N N -17.742 0.902  -11.878 -1.586 0.193  -0.000 C07  60P 7  
60P O08  O1 O 0 1 N N N -18.553 0.188  -12.547 -2.281 -0.804 0.000  O08  60P 8  
60P O09  O2 O 0 1 N N N -17.361 0.521  -10.728 -2.158 1.415  0.000  O09  60P 9  
60P H041 H1 H 0 0 N N N -16.466 4.379  -14.891 2.622  -1.764 0.001  H041 60P 10 
60P H051 H2 H 0 0 N N N -15.351 5.278  -12.718 3.376  0.651  0.000  H051 60P 11 
60P H061 H3 H 0 0 N N N -17.137 1.285  -15.369 -0.253 -2.789 -1.028 H061 60P 12 
60P H062 H4 H 0 0 N N N -18.706 1.398  -14.501 0.547  -3.179 0.514  H062 60P 13 
60P H063 H5 H 0 0 N N N -18.195 2.717  -15.608 -1.052 -2.397 0.514  H063 60P 14 
60P H1   H6 H 0 1 N N N -17.771 -0.310 -10.517 -3.125 1.446  0.000  H1   60P 15 
# 
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 
60P C06 C03  SING N N 1  
60P C04 C03  SING Y N 2  
60P C04 C05  DOUB Y N 3  
60P C03 C02  DOUB Y N 4  
60P C05 S01  SING Y N 5  
60P O08 C07  DOUB N N 6  
60P C02 C07  SING N N 7  
60P C02 S01  SING Y N 8  
60P C07 O09  SING N N 9  
60P C04 H041 SING N N 10 
60P C05 H051 SING N N 11 
60P C06 H061 SING N N 12 
60P C06 H062 SING N N 13 
60P C06 H063 SING N N 14 
60P O09 H1   SING N N 15 
# 
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 
60P InChI            InChI                1.03  "InChI=1S/C6H6O2S/c1-4-2-3-9-5(4)6(7)8/h2-3H,1H3,(H,7,8)" 
60P InChIKey         InChI                1.03  IFLKEBSJTZGCJG-UHFFFAOYSA-N                               
60P SMILES_CANONICAL CACTVS               3.385 "Cc1ccsc1C(O)=O"                                          
60P SMILES           CACTVS               3.385 "Cc1ccsc1C(O)=O"                                          
60P SMILES_CANONICAL "OpenEye OEToolkits" 2.0.4 "Cc1ccsc1C(=O)O"                                          
60P SMILES           "OpenEye OEToolkits" 2.0.4 "Cc1ccsc1C(=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 
60P "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.4 "3-methylthiophene-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 
60P "Create component" 2016-01-12 EBI  
60P "Initial release"  2016-04-27 RCSB 
#