data_HQ0
#

_chem_comp.id                                   HQ0
_chem_comp.name                                 "1-but-3-enyl-5-methyl-imidazole-2-carboxylic acid"
_chem_comp.type                                 non-polymer
_chem_comp.pdbx_type                            HETAIN
_chem_comp.formula                              "C9 H12 N2 O2"
_chem_comp.mon_nstd_parent_comp_id              ?
_chem_comp.pdbx_synonyms                        ?
_chem_comp.pdbx_formal_charge                   0
_chem_comp.pdbx_initial_date                    2021-01-26
_chem_comp.pdbx_modified_date                   2022-01-21
_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                       180.204
_chem_comp.one_letter_code                      ?
_chem_comp.three_letter_code                    HQ0
_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       7DZ0
_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
HQ0  O01  O1   O  0  1  N  N  N  40.092   8.561  39.974  -0.137   2.186   0.479  O01  HQ0   1  
HQ0  C02  C1   C  0  1  N  N  N  39.939   9.351  40.944   0.961   1.810   0.116  C02  HQ0   2  
HQ0  O03  O2   O  0  1  N  N  N  40.766  10.266  41.221   1.921   2.712  -0.171  O03  HQ0   3  
HQ0  C04  C2   C  0  1  Y  N  N  38.729   9.243  41.841   1.243   0.370  -0.004  C04  HQ0   4  
HQ0  N05  N1   N  0  1  Y  N  N  38.495  10.125  42.788   2.385  -0.163  -0.385  N05  HQ0   5  
HQ0  C06  C3   C  0  1  Y  N  N  37.384   9.780  43.394   2.271  -1.489  -0.374  C06  HQ0   6  
HQ0  C07  C4   C  0  1  Y  N  N  36.930   8.626  42.787   1.015  -1.807   0.026  C07  HQ0   7  
HQ0  C08  C5   C  0  1  N  N  N  35.671   7.873  43.174   0.451  -3.195   0.182  C08  HQ0   8  
HQ0  N09  N2   N  0  1  Y  N  N  37.785   8.316  41.829   0.366  -0.643   0.266  N09  HQ0   9  
HQ0  C10  C6   C  0  1  N  N  N  37.679   7.172  40.937  -1.018  -0.498   0.725  C10  HQ0  10  
HQ0  C11  C7   C  0  1  N  N  N  38.151   5.917  41.660  -1.951  -0.421  -0.484  C11  HQ0  11  
HQ0  C12  C8   C  0  1  N  N  N  39.096   6.232  42.823  -3.374  -0.272  -0.011  C12  HQ0  12  
HQ0  C13  C9   C  0  1  N  N  N  39.839   5.299  43.389  -4.104   0.730  -0.437  C13  HQ0  13  
HQ0  H1   H1   H  0  1  N  N  N  41.482  10.246  40.597   1.690   3.645  -0.074  H1   HQ0  14  
HQ0  H2   H2   H  0  1  N  N  N  36.913  10.301  44.214   3.047  -2.192  -0.640  H2   HQ0  15  
HQ0  H3   H3   H  0  1  N  N  N  35.913   7.122  43.940   0.631  -3.549   1.197  H3   HQ0  16  
HQ0  H4   H4   H  0  1  N  N  N  34.930   8.580  43.575  -0.622  -3.175  -0.010  H4   HQ0  17  
HQ0  H5   H5   H  0  1  N  N  N  35.257   7.371  42.287   0.934  -3.866  -0.528  H5   HQ0  18  
HQ0  H6   H6   H  0  1  N  N  N  38.306   7.341  40.049  -1.288  -1.356   1.340  H6   HQ0  19  
HQ0  H7   H7   H  0  1  N  N  N  36.631   7.044  40.628  -1.110   0.414   1.314  H7   HQ0  20  
HQ0  H8   H8   H  0  1  N  N  N  37.272   5.385  42.053  -1.680   0.437  -1.099  H8   HQ0  21  
HQ0  H9   H9   H  0  1  N  N  N  38.678   5.273  40.941  -1.858  -1.334  -1.073  H9   HQ0  22  
HQ0  H10  H10  H  0  1  N  N  N  39.156   7.246  43.191  -3.793  -0.990   0.678  H10  HQ0  23  
HQ0  H11  H11  H  0  1  N  N  N  40.495   5.554  44.208  -3.686   1.448  -1.127  H11  HQ0  24  
HQ0  H12  H12  H  0  1  N  N  N  39.790   4.280  43.033  -5.124   0.837  -0.098  H12  HQ0  25  
#   #
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
HQ0  O01  C02  DOUB  N  N   1  
HQ0  C10  C11  SING  N  N   2  
HQ0  C10  N09  SING  N  N   3  
HQ0  C02  O03  SING  N  N   4  
HQ0  C02  C04  SING  N  N   5  
HQ0  C11  C12  SING  N  N   6  
HQ0  N09  C04  SING  Y  N   7  
HQ0  N09  C07  SING  Y  N   8  
HQ0  C04  N05  DOUB  Y  N   9  
HQ0  C07  C08  SING  N  N  10  
HQ0  C07  C06  DOUB  Y  N  11  
HQ0  N05  C06  SING  Y  N  12  
HQ0  C12  C13  DOUB  N  N  13  
HQ0  O03  H1   SING  N  N  14  
HQ0  C06  H2   SING  N  N  15  
HQ0  C08  H3   SING  N  N  16  
HQ0  C08  H4   SING  N  N  17  
HQ0  C08  H5   SING  N  N  18  
HQ0  C10  H6   SING  N  N  19  
HQ0  C10  H7   SING  N  N  20  
HQ0  C11  H8   SING  N  N  21  
HQ0  C11  H9   SING  N  N  22  
HQ0  C12  H10  SING  N  N  23  
HQ0  C13  H11  SING  N  N  24  
HQ0  C13  H12  SING  N  N  25  
#   #
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
HQ0  InChI             InChI                 1.03   "InChI=1S/C9H12N2O2/c1-3-4-5-11-7(2)6-10-8(11)9(12)13/h3,6H,1,4-5H2,2H3,(H,12,13)"  
HQ0  InChIKey          InChI                 1.03   KKHWONYZFGWILM-UHFFFAOYSA-N  
HQ0  SMILES_CANONICAL  CACTVS                3.385  "Cc1cnc(n1CCC=C)C(O)=O"  
HQ0  SMILES            CACTVS                3.385  "Cc1cnc(n1CCC=C)C(O)=O"  
HQ0  SMILES_CANONICAL  "OpenEye OEToolkits"  2.0.7  "Cc1cnc(n1CCC=C)C(=O)O"  
HQ0  SMILES            "OpenEye OEToolkits"  2.0.7  "Cc1cnc(n1CCC=C)C(=O)O"  
#
_pdbx_chem_comp_identifier.comp_id          HQ0
_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-but-3-enyl-5-methyl-imidazole-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
HQ0  "Create component"  2021-01-26  PDBJ  
HQ0  "Initial release"   2022-01-26  RCSB  
##
