data_HKR
#

_chem_comp.id                                   HKR
_chem_comp.name                                 "1-propylimidazole-2-carboxylic acid"
_chem_comp.type                                 non-polymer
_chem_comp.pdbx_type                            HETAIN
_chem_comp.formula                              "C7 H10 N2 O2"
_chem_comp.mon_nstd_parent_comp_id              ?
_chem_comp.pdbx_synonyms                        ?
_chem_comp.pdbx_formal_charge                   0
_chem_comp.pdbx_initial_date                    2021-01-19
_chem_comp.pdbx_modified_date                   2022-01-14
_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                       154.166
_chem_comp.one_letter_code                      ?
_chem_comp.three_letter_code                    HKR
_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       7DU1
_chem_comp.pdbx_subcomponent_list               ?
_chem_comp.pdbx_processing_site                 PDBJ
#   #
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
HKR  C10  C1   C  0  1  N  N  N  31.222  20.346   -9.176  -2.268   0.036   0.617  C10  HKR   1  
HKR  C11  C2   C  0  1  N  N  N  32.151  21.010   -8.151  -3.656  -0.485   0.239  C11  HKR   2  
HKR  C01  C3   C  0  1  Y  N  N  33.082  16.171   -9.347   1.518   2.184   0.186  C01  HKR   3  
HKR  C02  C4   C  0  1  Y  N  N  33.251  17.463   -9.820   0.206   2.169  -0.156  C02  HKR   4  
HKR  N03  N1   N  0  1  Y  N  N  32.067  18.067   -9.820  -0.157   0.872  -0.293  N03  HKR   5  
HKR  C04  C5   C  0  1  Y  N  N  31.165  17.185   -9.362   0.951   0.115  -0.029  C04  HKR   6  
HKR  N05  N2   N  0  1  Y  N  N  31.798  16.046   -9.075   1.947   0.927   0.256  N05  HKR   7  
HKR  C06  C6   C  0  1  N  N  N  29.645  17.367   -9.164   1.018  -1.356  -0.059  C06  HKR   8  
HKR  O07  O1   O  0  1  N  N  N  28.992  18.326   -9.663   0.028  -2.004  -0.337  O07  HKR   9  
HKR  O08  O2   O  0  1  N  N  N  28.996  16.525   -8.486   2.177  -1.984   0.222  O08  HKR  10  
HKR  C09  C7   C  0  1  N  N  N  31.873  19.454  -10.250  -1.486   0.373  -0.655  C09  HKR  11  
HKR  H1   H1   H  0  1  N  N  N  30.680  21.148   -9.698  -2.370   0.933   1.228  H1   HKR  12  
HKR  H2   H2   H  0  1  N  N  N  30.507  19.723   -8.618  -1.734  -0.729   1.180  H2   HKR  13  
HKR  H3   H3   H  0  1  N  N  N  31.554  21.613   -7.451  -4.213  -0.725   1.144  H3   HKR  14  
HKR  H4   H4   H  0  1  N  N  N  32.697  20.234   -7.594  -4.190   0.280  -0.325  H4   HKR  15  
HKR  H5   H5   H  0  1  N  N  N  32.869  21.659   -8.674  -3.553  -1.381  -0.373  H5   HKR  16  
HKR  H6   H6   H  0  1  N  N  N  33.847  15.419   -9.226   2.114   3.066   0.365  H6   HKR  17  
HKR  H7   H7   H  0  1  N  N  N  34.185  17.904  -10.135  -0.431   3.030  -0.293  H7   HKR  18  
HKR  H8   H8   H  0  1  N  N  N  28.079  16.772   -8.468   2.172  -2.950   0.190  H8   HKR  19  
HKR  H9   H9   H  0  1  N  N  N  32.854  19.879  -10.507  -1.383  -0.524  -1.266  H9   HKR  20  
HKR  H10  H10  H  0  1  N  N  N  31.228  19.455  -11.141  -2.020   1.138  -1.218  H10  HKR  21  
#   #
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
HKR  C09  N03  SING  N  N   1  
HKR  C09  C10  SING  N  N   2  
HKR  C02  N03  SING  Y  N   3  
HKR  C02  C01  DOUB  Y  N   4  
HKR  N03  C04  SING  Y  N   5  
HKR  O07  C06  DOUB  N  N   6  
HKR  C04  C06  SING  N  N   7  
HKR  C04  N05  DOUB  Y  N   8  
HKR  C01  N05  SING  Y  N   9  
HKR  C10  C11  SING  N  N  10  
HKR  C06  O08  SING  N  N  11  
HKR  C10  H1   SING  N  N  12  
HKR  C10  H2   SING  N  N  13  
HKR  C11  H3   SING  N  N  14  
HKR  C11  H4   SING  N  N  15  
HKR  C11  H5   SING  N  N  16  
HKR  C01  H6   SING  N  N  17  
HKR  C02  H7   SING  N  N  18  
HKR  O08  H8   SING  N  N  19  
HKR  C09  H9   SING  N  N  20  
HKR  C09  H10  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
HKR  InChI             InChI                 1.03   "InChI=1S/C7H10N2O2/c1-2-4-9-5-3-8-6(9)7(10)11/h3,5H,2,4H2,1H3,(H,10,11)"  
HKR  InChIKey          InChI                 1.03   UYQIJWNHWBWSBU-UHFFFAOYSA-N  
HKR  SMILES_CANONICAL  CACTVS                3.385  "CCCn1ccnc1C(O)=O"  
HKR  SMILES            CACTVS                3.385  "CCCn1ccnc1C(O)=O"  
HKR  SMILES_CANONICAL  "OpenEye OEToolkits"  2.0.7  "CCCn1ccnc1C(=O)O"  
HKR  SMILES            "OpenEye OEToolkits"  2.0.7  "CCCn1ccnc1C(=O)O"  
#
_pdbx_chem_comp_identifier.comp_id          HKR
_pdbx_chem_comp_identifier.type             "SYSTEMATIC NAME"
_pdbx_chem_comp_identifier.program          "OpenEye OEToolkits"
_pdbx_chem_comp_identifier.program_version  2.0.7
_pdbx_chem_comp_identifier.identifier       "1-propylimidazole-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
HKR  "Create component"  2021-01-19  PDBJ  
HKR  "Initial release"   2022-01-19  RCSB  
##
