data_HKU
#

_chem_comp.id                                   HKU
_chem_comp.name                                 "1-propan-2-ylimidazole-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                    HKU
_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       7DUB
_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
HKU  C10  C1   C  0  1  N  N  N  14.739  -19.470  16.676   2.332   0.899   1.249  C10  HKU   1  
HKU  C11  C2   C  0  1  N  N  N  13.103  -20.954  17.909   2.332   0.899  -1.250  C11  HKU   2  
HKU  C01  C3   C  0  1  Y  N  N  11.717  -16.775  17.422   0.020  -2.439   0.000  C01  HKU   3  
HKU  C02  C4   C  0  1  Y  N  N  12.605  -17.743  16.968   1.101  -1.620   0.000  C02  HKU   4  
HKU  N03  N1   N  0  1  Y  N  N  12.940  -18.502  18.000   0.638  -0.348   0.000  N03  HKU   5  
HKU  C04  C5   C  0  1  Y  N  N  12.299  -18.040  19.064  -0.727  -0.416  -0.000  C04  HKU   6  
HKU  N05  N2   N  0  1  Y  N  N  11.557  -17.008  18.709  -1.077  -1.685  -0.000  N05  HKU   7  
HKU  C06  C6   C  0  1  N  N  N  12.339  -18.561  20.489  -1.648   0.733   0.000  C06  HKU   8  
HKU  O07  O1   O  0  1  N  N  N  11.619  -17.979  21.340  -2.981   0.528  -0.000  O07  HKU   9  
HKU  O08  O2   O  0  1  N  N  N  13.066  -19.539  20.822  -1.207   1.865   0.001  O08  HKU  10  
HKU  C09  C7   C  0  1  N  N  N  13.868  -19.631  17.924   1.449   0.873  -0.000  C09  HKU  11  
HKU  H1   H1   H  0  1  N  N  N  15.273  -18.509  16.722   2.935   1.807   1.249  H1   HKU  12  
HKU  H2   H2   H  0  1  N  N  N  15.468  -20.292  16.629   1.703   0.880   2.139  H2   HKU  13  
HKU  H3   H3   H  0  1  N  N  N  14.102  -19.493  15.779   2.987   0.027   1.249  H3   HKU  14  
HKU  H4   H4   H  0  1  N  N  N  12.490  -21.034  18.819   2.987   0.027  -1.250  H4   HKU  15  
HKU  H5   H5   H  0  1  N  N  N  12.451  -20.991  17.024   1.702   0.880  -2.139  H5   HKU  16  
HKU  H6   H6   H  0  1  N  N  N  13.817  -21.790  17.874   2.934   1.807  -1.250  H6   HKU  17  
HKU  H7   H7   H  0  1  N  N  N  11.253  -15.993  16.840   0.045  -3.519  -0.003  H7   HKU  18  
HKU  H8   H8   H  0  1  N  N  N  12.959  -17.856  15.954   2.137  -1.926   0.001  H8   HKU  19  
HKU  H9   H9   H  0  1  N  N  N  11.733  -18.393  22.188  -3.545   1.313  -0.000  H9   HKU  20  
HKU  H10  H10  H  0  1  N  N  N  14.524  -19.620  18.807   0.794   1.744   0.000  H10  HKU  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
HKU  C10  C09  SING  N  N   1  
HKU  C02  C01  DOUB  Y  N   2  
HKU  C02  N03  SING  Y  N   3  
HKU  C01  N05  SING  Y  N   4  
HKU  C11  C09  SING  N  N   5  
HKU  C09  N03  SING  N  N   6  
HKU  N03  C04  SING  Y  N   7  
HKU  N05  C04  DOUB  Y  N   8  
HKU  C04  C06  SING  N  N   9  
HKU  C06  O08  DOUB  N  N  10  
HKU  C06  O07  SING  N  N  11  
HKU  C10  H1   SING  N  N  12  
HKU  C10  H2   SING  N  N  13  
HKU  C10  H3   SING  N  N  14  
HKU  C11  H4   SING  N  N  15  
HKU  C11  H5   SING  N  N  16  
HKU  C11  H6   SING  N  N  17  
HKU  C01  H7   SING  N  N  18  
HKU  C02  H8   SING  N  N  19  
HKU  O07  H9   SING  N  N  20  
HKU  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
HKU  InChI             InChI                 1.03   "InChI=1S/C7H10N2O2/c1-5(2)9-4-3-8-6(9)7(10)11/h3-5H,1-2H3,(H,10,11)"  
HKU  InChIKey          InChI                 1.03   RZFBZKBGPJXOTM-UHFFFAOYSA-N  
HKU  SMILES_CANONICAL  CACTVS                3.385  "CC(C)n1ccnc1C(O)=O"  
HKU  SMILES            CACTVS                3.385  "CC(C)n1ccnc1C(O)=O"  
HKU  SMILES_CANONICAL  "OpenEye OEToolkits"  2.0.7  "CC(C)n1ccnc1C(=O)O"  
HKU  SMILES            "OpenEye OEToolkits"  2.0.7  "CC(C)n1ccnc1C(=O)O"  
#
_pdbx_chem_comp_identifier.comp_id          HKU
_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-propan-2-ylimidazole-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
HKU  "Create component"  2021-01-19  PDBJ  
HKU  "Initial release"   2022-01-19  RCSB  
##
