data_PKN
# 
_chem_comp.id                                    PKN 
_chem_comp.name                                  "1H-pyrrole-3-carboxylic acid" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C5 H5 N O2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2022-05-26 
_chem_comp.pdbx_modified_date                    2022-12-02 
_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                        111.099 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     PKN 
_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        8CZN 
_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 
PKN N  N1 N 0 1 Y N N 16.975 -8.214 5.577 2.129  0.719  -0.000 N  PKN 1  
PKN C  C1 C 0 1 N N N 19.167 -6.608 8.087 -1.419 -0.079 -0.001 C  PKN 2  
PKN O  O1 O 0 1 N N N 20.341 -6.090 7.845 -1.988 -1.154 0.002  O  PKN 3  
PKN C1 C2 C 0 1 Y N N 18.521 -7.272 6.908 0.051  -0.024 -0.002 C1 PKN 4  
PKN C2 C3 C 0 1 Y N N 19.160 -7.759 5.727 0.977  -1.163 0.000  C2 PKN 5  
PKN C3 C4 C 0 1 Y N N 18.190 -8.328 4.946 2.217  -0.642 -0.002 C3 PKN 6  
PKN C4 C5 C 0 1 Y N N 17.177 -7.573 6.767 0.839  1.106  0.004  C4 PKN 7  
PKN O1 O2 O 0 1 N N N 18.626 -6.569 9.194 -2.136 1.062  -0.003 O1 PKN 8  
PKN H1 H1 H 0 1 N N N 16.098 -8.542 5.227 2.888  1.323  0.002  H1 PKN 9  
PKN H2 H2 H 0 1 N N N 20.212 -7.691 5.494 0.715  -2.210 0.004  H2 PKN 10 
PKN H3 H3 H 0 1 N N N 18.354 -8.793 3.985 3.135  -1.211 -0.006 H3 PKN 11 
PKN H4 H4 H 0 1 N N N 16.407 -7.338 7.487 0.484  2.126  0.011  H4 PKN 12 
PKN H5 H5 H 0 1 N N N 19.192 -6.116 9.808 -3.099 0.976  -0.002 H5 PKN 13 
# 
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 
PKN C3 N  SING Y N 1  
PKN C3 C2 DOUB Y N 2  
PKN N  C4 SING Y N 3  
PKN C2 C1 SING Y N 4  
PKN C4 C1 DOUB Y N 5  
PKN C1 C  SING N N 6  
PKN O  C  DOUB N N 7  
PKN C  O1 SING N N 8  
PKN N  H1 SING N N 9  
PKN C2 H2 SING N N 10 
PKN C3 H3 SING N N 11 
PKN C4 H4 SING N N 12 
PKN O1 H5 SING N N 13 
# 
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 
PKN SMILES           ACDLabs              12.01 "O=C(O)c1cc[NH]c1"                                    
PKN InChI            InChI                1.03  "InChI=1S/C5H5NO2/c7-5(8)4-1-2-6-3-4/h1-3,6H,(H,7,8)" 
PKN InChIKey         InChI                1.03  DOYOPBSXEIZLRE-UHFFFAOYSA-N                           
PKN SMILES_CANONICAL CACTVS               3.385 "OC(=O)c1c[nH]cc1"                                    
PKN SMILES           CACTVS               3.385 "OC(=O)c1c[nH]cc1"                                    
PKN SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "c1c[nH]cc1C(=O)O"                                    
PKN SMILES           "OpenEye OEToolkits" 2.0.7 "c1c[nH]cc1C(=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 
PKN "SYSTEMATIC NAME" ACDLabs              12.01 "1H-pyrrole-3-carboxylic acid"    
PKN "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "1~{H}-pyrrole-3-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 
PKN "Create component" 2022-05-26 RCSB 
PKN "Initial release"  2022-12-07 RCSB 
# 
