data_UMJ
#

_chem_comp.id                                   UMJ
_chem_comp.name                                 "1-benzyl-3-tert-butyl-1H-pyrazole-5-carboxylic acid"
_chem_comp.type                                 non-polymer
_chem_comp.pdbx_type                            HETAIN
_chem_comp.formula                              "C15 H18 N2 O2"
_chem_comp.mon_nstd_parent_comp_id              ?
_chem_comp.pdbx_synonyms                        ?
_chem_comp.pdbx_formal_charge                   0
_chem_comp.pdbx_initial_date                    2020-05-22
_chem_comp.pdbx_modified_date                   2020-08-07
_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                       258.316
_chem_comp.one_letter_code                      ?
_chem_comp.three_letter_code                    UMJ
_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       6X3L
_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
UMJ  C2   C1   C  0  1  Y  N  N  -32.964  3.802  18.332   3.913  -0.365   0.975  C2   UMJ   1  
UMJ  C3   C2   C  0  1  Y  N  N  -34.312  4.095  18.384   4.018  -1.742   1.039  C3   UMJ   2  
UMJ  C5   C3   C  0  1  Y  N  N  -34.707  2.541  16.597   2.260  -1.952  -0.573  C5   UMJ   3  
UMJ  C7   C4   C  0  1  Y  N  N  -30.397  3.006  13.490  -2.081  -0.198  -0.051  C7   UMJ   4  
UMJ  C9   C5   C  0  1  Y  N  N  -32.600  2.919  13.429  -0.486   1.333  -0.094  C9   UMJ   5  
UMJ  C10  C6   C  0  1  N  N  N  -34.046  3.070  13.114   0.312   2.552   0.101  C10  UMJ   6  
UMJ  C11  C7   C  0  1  N  N  N  -28.936  3.293  13.190  -3.363  -0.939   0.233  C11  UMJ   7  
UMJ  C12  C8   C  0  1  N  N  N  -28.439  2.331  12.116  -3.186  -2.417  -0.121  C12  UMJ   8  
UMJ  C13  C9   C  0  1  N  N  N  -28.776  4.721  12.673  -3.710  -0.808   1.717  C13  UMJ   9  
UMJ  O1   O1   O  0  1  N  N  N  -34.778  2.072  13.296   1.530   2.659  -0.468  O1   UMJ  10  
UMJ  O    O2   O  0  1  N  N  N  -34.422  4.184  12.692  -0.125   3.463   0.777  O    UMJ  11  
UMJ  C8   C10  C  0  1  Y  N  N  -31.522  3.513  12.825  -1.750   1.077   0.412  C8   UMJ  12  
UMJ  C14  C11  C  0  1  N  N  N  -28.088  3.114  14.452  -4.493  -0.344  -0.609  C14  UMJ  13  
UMJ  N1   N1   N  0  1  Y  N  N  -30.739  2.159  14.454  -1.080  -0.638  -0.769  N1   UMJ  14  
UMJ  N    N2   N  0  1  Y  N  N  -32.104  2.119  14.411  -0.135   0.230  -0.821  N    UMJ  15  
UMJ  C6   C12  C  0  1  N  N  N  -32.810  1.357  15.442   1.130   0.061  -1.541  C6   UMJ  16  
UMJ  C    C13  C  0  1  Y  N  N  -33.350  2.253  16.525   2.146  -0.575  -0.628  C    UMJ  17  
UMJ  C4   C14  C  0  1  Y  N  N  -35.186  3.457  17.520   3.192  -2.536   0.265  C4   UMJ  18  
UMJ  C1   C15  C  0  1  Y  N  N  -32.488  2.882  17.414   2.977   0.218   0.141  C1   UMJ  19  
UMJ  H1   H1   H  0  1  N  N  N  -32.280  4.292  19.009   4.558   0.255   1.579  H1   UMJ  20  
UMJ  H2   H2   H  0  1  N  N  N  -34.683  4.818  19.095   4.747  -2.198   1.693  H2   UMJ  21  
UMJ  H3   H3   H  0  1  N  N  N  -35.395  2.046  15.927   1.614  -2.572  -1.177  H3   UMJ  22  
UMJ  H4   H4   H  0  1  N  N  N  -28.547  1.296  12.472  -2.381  -2.841   0.479  H4   UMJ  23  
UMJ  H5   H5   H  0  1  N  N  N  -29.032  2.467  11.199  -4.113  -2.953   0.084  H5   UMJ  24  
UMJ  H6   H6   H  0  1  N  N  N  -27.380  2.536  11.902  -2.939  -2.510  -1.179  H6   UMJ  25  
UMJ  H7   H7   H  0  1  N  N  N  -29.130  5.430  13.436  -3.835   0.244   1.970  H7   UMJ  26  
UMJ  H8   H8   H  0  1  N  N  N  -27.715  4.916  12.456  -4.636  -1.344   1.922  H8   UMJ  27  
UMJ  H9   H9   H  0  1  N  N  N  -29.367  4.846  11.754  -2.905  -1.232   2.317  H9   UMJ  28  
UMJ  H10  H10  H  0  1  N  N  N  -35.673  2.289  13.063   2.017   3.479  -0.310  H10  UMJ  29  
UMJ  H11  H11  H  0  1  N  N  N  -31.537  4.221  12.010  -2.351   1.725   1.032  H11  UMJ  30  
UMJ  H12  H12  H  0  1  N  N  N  -28.440  3.805  15.232  -4.246  -0.437  -1.667  H12  UMJ  31  
UMJ  H13  H13  H  0  1  N  N  N  -28.179  2.078  14.811  -5.419  -0.880  -0.405  H13  UMJ  32  
UMJ  H14  H14  H  0  1  N  N  N  -27.035  3.330  14.220  -4.618   0.709  -0.357  H14  UMJ  33  
UMJ  H15  H15  H  0  1  N  N  N  -33.647  0.817  14.976   0.970  -0.579  -2.409  H15  UMJ  34  
UMJ  H16  H16  H  0  1  N  N  N  -32.113  0.635  15.892   1.495   1.034  -1.868  H16  UMJ  35  
UMJ  H17  H17  H  0  1  N  N  N  -36.243  3.674  17.566   3.275  -3.611   0.314  H17  UMJ  36  
UMJ  H18  H18  H  0  1  N  N  N  -31.433  2.650  17.389   2.888   1.293   0.098  H18  UMJ  37  
#   #
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
UMJ  C12  C11  SING  N  N   1  
UMJ  C13  C11  SING  N  N   2  
UMJ  O    C10  DOUB  N  N   3  
UMJ  C8   C9   DOUB  Y  N   4  
UMJ  C8   C7   SING  Y  N   5  
UMJ  C10  O1   SING  N  N   6  
UMJ  C10  C9   SING  N  N   7  
UMJ  C11  C7   SING  N  N   8  
UMJ  C11  C14  SING  N  N   9  
UMJ  C9   N    SING  Y  N  10  
UMJ  C7   N1   DOUB  Y  N  11  
UMJ  N    N1   SING  Y  N  12  
UMJ  N    C6   SING  N  N  13  
UMJ  C6   C    SING  N  N  14  
UMJ  C    C5   DOUB  Y  N  15  
UMJ  C    C1   SING  Y  N  16  
UMJ  C5   C4   SING  Y  N  17  
UMJ  C1   C2   DOUB  Y  N  18  
UMJ  C4   C3   DOUB  Y  N  19  
UMJ  C2   C3   SING  Y  N  20  
UMJ  C2   H1   SING  N  N  21  
UMJ  C3   H2   SING  N  N  22  
UMJ  C5   H3   SING  N  N  23  
UMJ  C12  H4   SING  N  N  24  
UMJ  C12  H5   SING  N  N  25  
UMJ  C12  H6   SING  N  N  26  
UMJ  C13  H7   SING  N  N  27  
UMJ  C13  H8   SING  N  N  28  
UMJ  C13  H9   SING  N  N  29  
UMJ  O1   H10  SING  N  N  30  
UMJ  C8   H11  SING  N  N  31  
UMJ  C14  H12  SING  N  N  32  
UMJ  C14  H13  SING  N  N  33  
UMJ  C14  H14  SING  N  N  34  
UMJ  C6   H15  SING  N  N  35  
UMJ  C6   H16  SING  N  N  36  
UMJ  C4   H17  SING  N  N  37  
UMJ  C1   H18  SING  N  N  38  
#   #
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
UMJ  SMILES            ACDLabs               12.01  "c2cccc(Cn1c(C(O)=O)cc(n1)C(C)(C)C)c2"  
UMJ  InChI             InChI                 1.03   "InChI=1S/C15H18N2O2/c1-15(2,3)13-9-12(14(18)19)17(16-13)10-11-7-5-4-6-8-11/h4-9H,10H2,1-3H3,(H,18,19)"  
UMJ  InChIKey          InChI                 1.03   IJXYLILRNVOJNF-UHFFFAOYSA-N  
UMJ  SMILES_CANONICAL  CACTVS                3.385  "CC(C)(C)c1cc(n(Cc2ccccc2)n1)C(O)=O"  
UMJ  SMILES            CACTVS                3.385  "CC(C)(C)c1cc(n(Cc2ccccc2)n1)C(O)=O"  
UMJ  SMILES_CANONICAL  "OpenEye OEToolkits"  2.0.7  "CC(C)(C)c1cc(n(n1)Cc2ccccc2)C(=O)O"  
UMJ  SMILES            "OpenEye OEToolkits"  2.0.7  "CC(C)(C)c1cc(n(n1)Cc2ccccc2)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
UMJ  "SYSTEMATIC NAME"  ACDLabs               12.01  "1-benzyl-3-tert-butyl-1H-pyrazole-5-carboxylic acid"  
UMJ  "SYSTEMATIC NAME"  "OpenEye OEToolkits"  2.0.7  "5-~{tert}-butyl-2-(phenylmethyl)pyrazole-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
UMJ  "Create component"  2020-05-22  RCSB  
UMJ  "Initial release"   2020-08-12  RCSB  
##
