data_6XI
# 
_chem_comp.id                                    6XI 
_chem_comp.name                                  "3-pyrrol-1-ylthiophene-2-carboxylic acid" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C9 H7 N O2 S" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2016-07-08 
_chem_comp.pdbx_modified_date                    2016-09-23 
_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                        193.222 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     6XI 
_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        5KRS 
_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 
6XI C11  C1 C 0 1 Y N N 25.658 139.407 14.351 3.465  0.512  -0.479 C11  6XI 1  
6XI C12  C2 C 0 1 Y N N 24.896 140.476 14.808 2.262  1.055  -0.756 C12  6XI 2  
6XI O01  O1 O 0 1 N N N 23.425 140.890 17.401 0.344  -2.043 -0.153 O01  6XI 3  
6XI C02  C3 C 0 1 N N N 23.232 142.136 17.377 -0.793 -1.609 -0.127 C02  6XI 4  
6XI C03  C4 C 0 1 Y N N 24.236 143.062 16.742 -1.017 -0.215 -0.022 C03  6XI 5  
6XI C04  C5 C 0 1 Y N N 25.370 142.674 15.945 -0.038 0.747  0.058  C04  6XI 6  
6XI C05  C6 C 0 1 Y N N 26.152 143.975 15.543 -0.546 2.027  0.153  C05  6XI 7  
6XI C06  C7 C 0 1 Y N N 25.508 145.131 16.137 -1.880 2.109  0.151  C06  6XI 8  
6XI S07  S1 S 0 1 Y N N 24.244 144.631 16.908 -2.592 0.565  0.020  S07  6XI 9  
6XI N08  N1 N 0 1 Y N N 25.774 141.393 15.420 1.330  0.458  0.045  N08  6XI 10 
6XI C09  C8 C 0 1 Y N N 27.089 140.904 15.327 1.957  -0.467 0.831  C09  6XI 11 
6XI C10  C9 C 0 1 Y N N 27.020 139.669 14.677 3.271  -0.454 0.529  C10  6XI 12 
6XI O13  O2 O 0 1 N N N 22.258 142.666 17.944 -1.840 -2.458 -0.199 O13  6XI 13 
6XI H111 H1 H 0 0 N N N 25.284 138.533 13.839 4.404  0.767  -0.947 H111 6XI 14 
6XI H121 H2 H 0 0 N N N 23.826 140.584 14.712 2.069  1.828  -1.485 H121 6XI 15 
6XI H051 H3 H 0 0 N N N 27.034 144.005 14.920 0.088  2.898  0.224  H051 6XI 16 
6XI H061 H4 H 0 0 N N N 25.842 146.155 16.060 -2.434 3.033  0.218  H061 6XI 17 
6XI H091 H5 H 0 0 N N N 27.983 141.391 15.689 1.482  -1.099 1.567  H091 6XI 18 
6XI H101 H6 H 0 0 N N N 27.857 139.023 14.459 4.035  -1.072 0.977  H101 6XI 19 
6XI H1   H7 H 0 1 N N N 21.732 141.996 18.364 -1.588 -3.389 -0.268 H1   6XI 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 
6XI C11 C12  DOUB Y N 1  
6XI C11 C10  SING Y N 2  
6XI C12 N08  SING Y N 3  
6XI O01 C02  DOUB N N 4  
6XI C02 C03  SING N N 5  
6XI C02 O13  SING N N 6  
6XI C03 C04  DOUB Y N 7  
6XI C03 S07  SING Y N 8  
6XI C04 C05  SING Y N 9  
6XI C04 N08  SING N N 10 
6XI C05 C06  DOUB Y N 11 
6XI C06 S07  SING Y N 12 
6XI N08 C09  SING Y N 13 
6XI C09 C10  DOUB Y N 14 
6XI C11 H111 SING N N 15 
6XI C12 H121 SING N N 16 
6XI C05 H051 SING N N 17 
6XI C06 H061 SING N N 18 
6XI C09 H091 SING N N 19 
6XI C10 H101 SING N N 20 
6XI O13 H1   SING N N 21 
# 
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 
6XI InChI            InChI                1.03  "InChI=1S/C9H7NO2S/c11-9(12)8-7(3-6-13-8)10-4-1-2-5-10/h1-6H,(H,11,12)" 
6XI InChIKey         InChI                1.03  WSCYUZJLJQNLSQ-UHFFFAOYSA-N                                             
6XI SMILES_CANONICAL CACTVS               3.385 "OC(=O)c1sccc1n2cccc2"                                                  
6XI SMILES           CACTVS               3.385 "OC(=O)c1sccc1n2cccc2"                                                  
6XI SMILES_CANONICAL "OpenEye OEToolkits" 2.0.5 "c1ccn(c1)c2ccsc2C(=O)O"                                                
6XI SMILES           "OpenEye OEToolkits" 2.0.5 "c1ccn(c1)c2ccsc2C(=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 
6XI "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.5 "3-pyrrol-1-ylthiophene-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 
6XI "Create component" 2016-07-08 RCSB 
6XI "Initial release"  2016-09-28 RCSB 
# 
