data_JMG
# 
_chem_comp.id                                    JMG 
_chem_comp.name                                  "5-phenylthiophene-2-carboxylic acid" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C11 H8 O2 S" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2018-09-11 
_chem_comp.pdbx_modified_date                    2018-10-05 
_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                        204.245 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     JMG 
_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        5QF0 
_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 
JMG C10  C1  C 0 1 Y N N -63.369 21.763 -10.586 -2.372 -1.181 0.004  C10  JMG 1  
JMG C13  C2  C 0 1 Y N N -62.755 22.214 -13.238 -4.087 0.999  -0.001 C13  JMG 2  
JMG O01  O1  O 0 1 N N N -68.780 19.465 -7.944  3.954  -1.362 -0.005 O01  JMG 3  
JMG C02  C3  C 0 1 N N N -69.134 19.925 -9.055  3.547  -0.075 -0.002 C02  JMG 4  
JMG O03  O2  O 0 1 N N N -70.310 19.922 -9.485  4.368  0.822  -0.003 O03  JMG 5  
JMG C04  C4  C 0 1 Y N N -68.005 20.554 -9.977  2.118  0.240  0.003  C04  JMG 6  
JMG C05  C5  C 0 1 Y N N -68.153 21.270 -11.125 1.590  1.502  0.001  C05  JMG 7  
JMG C06  C6  C 0 1 Y N N -66.935 21.718 -11.748 0.223  1.549  0.001  C06  JMG 8  
JMG C07  C7  C 0 1 Y N N -65.795 21.376 -11.130 -0.392 0.330  0.002  C07  JMG 9  
JMG S08  S1  S 0 1 Y N N -66.252 20.456 -9.698  0.819  -0.945 0.004  S08  JMG 10 
JMG C09  C8  C 0 1 Y N N -64.401 21.688 -11.522 -1.854 0.115  0.002  C09  JMG 11 
JMG C11  C9  C 0 1 Y N N -62.061 22.056 -10.962 -3.737 -1.375 -0.003 C11  JMG 12 
JMG C12  C10 C 0 1 Y N N -61.744 22.281 -12.290 -4.594 -0.288 -0.006 C12  JMG 13 
JMG C14  C11 C 0 1 Y N N -64.060 21.921 -12.860 -2.723 1.207  -0.000 C14  JMG 14 
JMG H101 H1  H 0 0 N N N -63.591 21.589 -9.543  -1.704 -2.031 0.005  H101 JMG 15 
JMG H131 H2  H 0 0 N N N -62.526 22.391 -14.278 -4.761 1.843  -0.003 H131 JMG 16 
JMG H1   H3  H 0 1 N N N -69.538 19.119 -7.488  4.914  -1.470 -0.008 H1   JMG 17 
JMG H051 H4  H 0 0 N N N -69.125 21.489 -11.543 2.204  2.390  0.000  H051 JMG 18 
JMG H061 H5  H 0 0 N N N -66.939 22.296 -12.660 -0.327 2.478  -0.001 H061 JMG 19 
JMG H111 H6  H 0 0 N N N -61.287 22.108 -10.211 -4.139 -2.378 -0.006 H111 JMG 20 
JMG H121 H7  H 0 0 N N N -60.729 22.505 -12.583 -5.662 -0.446 -0.006 H121 JMG 21 
JMG H141 H8  H 0 0 N N N -64.829 21.872 -13.616 -2.329 2.213  0.003  H141 JMG 22 
# 
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 
JMG C13 C14  DOUB Y N 1  
JMG C13 C12  SING Y N 2  
JMG C14 C09  SING Y N 3  
JMG C12 C11  DOUB Y N 4  
JMG C06 C07  DOUB Y N 5  
JMG C06 C05  SING Y N 6  
JMG C09 C07  SING N N 7  
JMG C09 C10  DOUB Y N 8  
JMG C07 S08  SING Y N 9  
JMG C05 C04  DOUB Y N 10 
JMG C11 C10  SING Y N 11 
JMG C04 S08  SING Y N 12 
JMG C04 C02  SING N N 13 
JMG O03 C02  DOUB N N 14 
JMG C02 O01  SING N N 15 
JMG C10 H101 SING N N 16 
JMG C13 H131 SING N N 17 
JMG O01 H1   SING N N 18 
JMG C05 H051 SING N N 19 
JMG C06 H061 SING N N 20 
JMG C11 H111 SING N N 21 
JMG C12 H121 SING N N 22 
JMG C14 H141 SING N N 23 
# 
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 
JMG SMILES           ACDLabs              12.01 "c2c(c1ccc(C(O)=O)s1)cccc2"                                                
JMG InChI            InChI                1.03  "InChI=1S/C11H8O2S/c12-11(13)10-7-6-9(14-10)8-4-2-1-3-5-8/h1-7H,(H,12,13)" 
JMG InChIKey         InChI                1.03  QGMFBCDNJUZQBZ-UHFFFAOYSA-N                                                
JMG SMILES_CANONICAL CACTVS               3.385 "OC(=O)c1sc(cc1)c2ccccc2"                                                  
JMG SMILES           CACTVS               3.385 "OC(=O)c1sc(cc1)c2ccccc2"                                                  
JMG SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "c1ccc(cc1)c2ccc(s2)C(=O)O"                                                
JMG SMILES           "OpenEye OEToolkits" 2.0.6 "c1ccc(cc1)c2ccc(s2)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 
JMG "SYSTEMATIC NAME" ACDLabs              12.01 "5-phenylthiophene-2-carboxylic acid" 
JMG "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "5-phenylthiophene-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 
JMG "Create component" 2018-09-11 RCSB 
JMG "Initial release"  2018-10-10 RCSB 
# 
