data_TJS
#

_chem_comp.id                                   TJS
_chem_comp.name                                 "2-oxo-1,2,5,6,7,8-hexahydroquinazoline-4-carboxylic acid"
_chem_comp.type                                 non-polymer
_chem_comp.pdbx_type                            HETAIN
_chem_comp.formula                              "C9 H10 N2 O3"
_chem_comp.mon_nstd_parent_comp_id              ?
_chem_comp.pdbx_synonyms                        ?
_chem_comp.pdbx_formal_charge                   0
_chem_comp.pdbx_initial_date                    2020-03-23
_chem_comp.pdbx_modified_date                   2021-01-08
_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                       194.187
_chem_comp.one_letter_code                      ?
_chem_comp.three_letter_code                    TJS
_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       6W8Q
_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
TJS  C9   C1   C  0  1  N  N  N  35.210  -25.372  15.786  -2.690   0.762   0.039  C9   TJS   1  
TJS  N1   N1   N  0  1  N  N  N  36.997  -22.134  13.598   1.529   1.018   0.005  N1   TJS   2  
TJS  C7   C2   C  0  1  N  N  N  33.797  -23.628  17.017  -2.467  -1.682   0.414  C7   TJS   3  
TJS  C5   C3   C  0  1  N  N  N  35.573  -22.817  15.446  -0.422  -0.319  -0.006  C5   TJS   4  
TJS  C6   C4   C  0  1  N  N  N  34.699  -22.463  16.631  -1.004  -1.707  -0.027  C6   TJS   5  
TJS  C8   C5   C  0  1  N  N  N  34.565  -24.947  17.106  -3.199  -0.610  -0.401  C8   TJS   6  
TJS  N2   N2   N  0  1  N  N  N  36.621  -24.430  13.963  -0.577   2.014   0.021  N2   TJS   7  
TJS  C4   C6   C  0  1  N  N  N  35.826  -24.214  15.029  -1.186   0.800   0.014  C4   TJS   8  
TJS  O3   O1   O  0  1  N  N  N  36.665  -19.794  15.880   3.185  -1.268  -0.028  O3   TJS   9  
TJS  C3   C7   C  0  1  N  N  N  36.041  -20.337  14.944   1.846  -1.397  -0.025  C3   TJS  10  
TJS  O2   O2   O  0  1  N  N  N  35.212  -19.724  14.235   1.342  -2.501  -0.037  O2   TJS  11  
TJS  C2   C8   C  0  1  N  N  N  36.240  -21.776  14.640   0.982  -0.185  -0.008  C2   TJS  12  
TJS  C1   C9   C  0  1  N  N  N  37.183  -23.431  13.260   0.763   2.111   0.018  C1   TJS  13  
TJS  O1   O3   O  0  1  N  N  N  37.913  -23.695  12.270   1.286   3.212   0.027  O1   TJS  14  
TJS  H1   H1   H  0  1  N  N  N  34.439  -25.835  15.152  -3.080   1.523  -0.636  H1   TJS  15  
TJS  H2   H2   H  0  1  N  N  N  35.998  -26.109  16.002  -3.038   0.966   1.051  H2   TJS  16  
TJS  H3   H3   H  0  1  N  N  N  33.343  -23.415  17.996  -2.921  -2.656   0.233  H3   TJS  17  
TJS  H4   H4   H  0  1  N  N  N  33.005  -23.729  16.260  -2.526  -1.441   1.476  H4   TJS  18  
TJS  H6   H6   H  0  1  N  N  N  35.341  -22.207  17.487  -0.435  -2.345   0.649  H6   TJS  19  
TJS  H7   H7   H  0  1  N  N  N  34.074  -21.596  16.370  -0.940  -2.108  -1.038  H7   TJS  20  
TJS  H8   H8   H  0  1  N  N  N  33.866  -25.736  17.421  -4.272  -0.679  -0.219  H8   TJS  21  
TJS  H9   H9   H  0  1  N  N  N  35.358  -24.837  17.861  -2.996  -0.753  -1.463  H9   TJS  22  
TJS  H10  H10  H  0  1  N  N  N  36.406  -18.882  15.947   3.705  -2.084  -0.039  H10  TJS  23  
TJS  H5   H5   H  0  1  N  N  N  36.801  -25.373  13.683  -1.116   2.820   0.028  H5   TJS  24  
#   #
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
TJS  O1  C1   DOUB  N  N   1  
TJS  C1  N1   SING  N  N   2  
TJS  C1  N2   SING  N  N   3  
TJS  N1  C2   DOUB  N  N   4  
TJS  N2  C4   SING  N  N   5  
TJS  O2  C3   DOUB  N  N   6  
TJS  C2  C3   SING  N  N   7  
TJS  C2  C5   SING  N  N   8  
TJS  C3  O3   SING  N  N   9  
TJS  C4  C5   DOUB  N  N  10  
TJS  C4  C9   SING  N  N  11  
TJS  C5  C6   SING  N  N  12  
TJS  C9  C8   SING  N  N  13  
TJS  C6  C7   SING  N  N  14  
TJS  C7  C8   SING  N  N  15  
TJS  C9  H1   SING  N  N  16  
TJS  C9  H2   SING  N  N  17  
TJS  C7  H3   SING  N  N  18  
TJS  C7  H4   SING  N  N  19  
TJS  C6  H6   SING  N  N  20  
TJS  C6  H7   SING  N  N  21  
TJS  C8  H8   SING  N  N  22  
TJS  C8  H9   SING  N  N  23  
TJS  O3  H10  SING  N  N  24  
TJS  N2  H5   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
TJS  SMILES            ACDLabs               12.01  "C1CCCC2=C1NC(N=C2C(O)=O)=O"  
TJS  InChI             InChI                 1.03   "InChI=1S/C9H10N2O3/c12-8(13)7-5-3-1-2-4-6(5)10-9(14)11-7/h1-4H2,(H,12,13)(H,10,11,14)"  
TJS  InChIKey          InChI                 1.03   STARWXDKVTUOKH-UHFFFAOYSA-N  
TJS  SMILES_CANONICAL  CACTVS                3.385  "OC(=O)C1=NC(=O)NC2=C1CCCC2"  
TJS  SMILES            CACTVS                3.385  "OC(=O)C1=NC(=O)NC2=C1CCCC2"  
TJS  SMILES_CANONICAL  "OpenEye OEToolkits"  2.0.7  "C1CCC2=C(C1)C(=NC(=O)N2)C(=O)O"  
TJS  SMILES            "OpenEye OEToolkits"  2.0.7  "C1CCC2=C(C1)C(=NC(=O)N2)C(=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
TJS  "SYSTEMATIC NAME"  ACDLabs               12.01  "2-oxo-1,2,5,6,7,8-hexahydroquinazoline-4-carboxylic acid"  
TJS  "SYSTEMATIC NAME"  "OpenEye OEToolkits"  2.0.7  "2-oxidanylidene-5,6,7,8-tetrahydro-1~{H}-quinazoline-4-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
TJS  "Create component"  2020-03-23  RCSB  
TJS  "Initial release"   2021-01-13  RCSB  
##
