data_A1H9R
# 
_chem_comp.id                                    A1H9R 
_chem_comp.name                                  "~{N}-(cyclobutylmethyl)-1,3-dimethyl-pyrazole-4-carboxamide" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C11 H17 N3 O" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2024-04-29 
_chem_comp.pdbx_modified_date                    2024-05-03 
_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                        207.272 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1H9R 
_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        9F4K 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  PDBE 
# 
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.pdbx_n_terminal_atom_flag 
_chem_comp_atom.pdbx_backbone_atom_flag 
_chem_comp_atom.pdbx_c_terminal_atom_flag 
_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 
A1H9R N1  N1  N 0 1 Y N N N N N -15.357 -7.478  8.523  -3.730 -0.052 0.098  N1  A1H9R 1  
A1H9R N3  N2  N 0 1 N N N N N N -19.276 -7.880  6.087  0.887  0.084  -0.202 N3  A1H9R 2  
A1H9R C4  C1  C 0 1 Y N N N N N -17.472 -6.805  8.106  -1.810 -1.153 -0.127 C4  A1H9R 3  
A1H9R C5  C2  C 0 1 Y N N N N N -17.187 -7.851  7.244  -1.548 0.199  -0.027 C5  A1H9R 4  
A1H9R C6  C3  C 0 1 N N N N N N -18.067 -8.433  6.227  -0.221 0.838  -0.061 C6  A1H9R 5  
A1H9R C7  C4  C 0 1 N N N N N N -20.328 -8.520  5.307  2.207  0.720  -0.236 C7  A1H9R 6  
A1H9R C8  C5  C 0 1 N N N N N N -20.728 -7.696  4.094  3.285  -0.353 -0.402 C8  A1H9R 7  
A1H9R C10 C6  C 0 1 N N N N N N -22.132 -6.532  3.017  5.188  -0.925 0.333  C10 A1H9R 8  
A1H9R C1  C7  C 0 1 N N N N N N -15.027 -9.304  6.941  -2.998 2.341  0.257  C1  A1H9R 9  
A1H9R C11 C8  C 0 1 N N N N N N -21.191 -6.231  4.189  3.771  -0.950 0.929  C11 A1H9R 10 
A1H9R C2  C9  C 0 1 Y N N N N N -15.868 -8.230  7.553  -2.792 0.854  0.114  C2  A1H9R 11 
A1H9R C3  C10 C 0 1 N N N N N N -16.133 -5.624  9.916  -3.855 -2.589 -0.114 C3  A1H9R 12 
A1H9R C9  C11 C 0 1 N N N N N N -22.082 -8.009  3.432  4.702  0.220  -0.572 C9  A1H9R 13 
A1H9R N2  N3  N 0 1 Y N N N N N -16.357 -6.604  8.854  -3.141 -1.312 -0.051 N2  A1H9R 14 
A1H9R O1  O1  O 0 1 N N N N N N -17.691 -9.385  5.528  -0.125 2.047  0.037  O1  A1H9R 15 
A1H9R H8  H1  H 0 1 N N N N N N -19.464 -7.003  6.530  0.811  -0.880 -0.280 H8  A1H9R 16 
A1H9R H7  H2  H 0 1 N N N N N N -18.400 -6.256  8.171  -1.078 -1.939 -0.245 H7  A1H9R 17 
A1H9R H10 H3  H 0 1 N N N N N N -19.968 -9.501  4.965  2.254  1.415  -1.074 H10 A1H9R 18 
A1H9R H9  H4  H 0 1 N N N N N N -21.211 -8.657  5.949  2.373  1.261  0.695  H9  A1H9R 19 
A1H9R H11 H5  H 0 1 N N N N N N -19.936 -7.769  3.334  3.025  -1.103 -1.149 H11 A1H9R 20 
A1H9R H15 H6  H 0 1 N N N N N N -21.708 -6.321  2.024  5.956  -0.622 1.046  H15 A1H9R 21 
A1H9R H14 H7  H 0 1 N N N N N N -23.126 -6.068  3.097  5.449  -1.832 -0.210 H14 A1H9R 22 
A1H9R H1  H8  H 0 1 N N N N N N -14.037 -9.313  7.420  -2.979 2.610  1.313  H1  A1H9R 23 
A1H9R H2  H9  H 0 1 N N N N N N -15.514 -10.279 7.088  -2.203 2.870  -0.268 H2  A1H9R 24 
A1H9R H3  H10 H 0 1 N N N N N N -14.912 -9.110  5.864  -3.962 2.616  -0.171 H3  A1H9R 25 
A1H9R H17 H11 H 0 1 N N N N N N -20.410 -5.487  3.973  3.643  -0.280 1.780  H17 A1H9R 26 
A1H9R H16 H12 H 0 1 N N N N N N -21.697 -5.969  5.130  3.395  -1.955 1.120  H16 A1H9R 27 
A1H9R H4  H13 H 0 1 N N N N N N -15.117 -5.746  10.320 -4.102 -2.817 -1.151 H4  A1H9R 28 
A1H9R H6  H14 H 0 1 N N N N N N -16.246 -4.609  9.508  -3.224 -3.379 0.292  H6  A1H9R 29 
A1H9R H5  H15 H 0 1 N N N N N N -16.868 -5.780  10.719 -4.773 -2.521 0.471  H5  A1H9R 30 
A1H9R H13 H16 H 0 1 N N N N N N -22.032 -8.721  2.595  5.079  0.159  -1.593 H13 A1H9R 31 
A1H9R H12 H17 H 0 1 N N N N N N -22.875 -8.318  4.129  4.830  1.209  -0.131 H12 A1H9R 32 
# 
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 
A1H9R C1  C2  SING N N 1  
A1H9R C2  N1  DOUB Y N 2  
A1H9R N1  N2  SING Y N 3  
A1H9R N2  C3  SING N N 4  
A1H9R N2  C4  SING Y N 5  
A1H9R C4  C5  DOUB Y N 6  
A1H9R C5  C6  SING N N 7  
A1H9R C6  N3  SING N N 8  
A1H9R N3  C7  SING N N 9  
A1H9R C7  C8  SING N N 10 
A1H9R C8  C9  SING N N 11 
A1H9R C9  C10 SING N N 12 
A1H9R C10 C11 SING N N 13 
A1H9R C6  O1  DOUB N N 14 
A1H9R C2  C5  SING Y N 15 
A1H9R C8  C11 SING N N 16 
A1H9R N3  H8  SING N N 17 
A1H9R C4  H7  SING N N 18 
A1H9R C7  H10 SING N N 19 
A1H9R C7  H9  SING N N 20 
A1H9R C8  H11 SING N N 21 
A1H9R C10 H15 SING N N 22 
A1H9R C10 H14 SING N N 23 
A1H9R C1  H1  SING N N 24 
A1H9R C1  H2  SING N N 25 
A1H9R C1  H3  SING N N 26 
A1H9R C11 H17 SING N N 27 
A1H9R C11 H16 SING N N 28 
A1H9R C3  H4  SING N N 29 
A1H9R C3  H6  SING N N 30 
A1H9R C3  H5  SING N N 31 
A1H9R C9  H13 SING N N 32 
A1H9R C9  H12 SING N N 33 
# 
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 
A1H9R InChI            InChI                1.06  "InChI=1S/C11H17N3O/c1-8-10(7-14(2)13-8)11(15)12-6-9-4-3-5-9/h7,9H,3-6H2,1-2H3,(H,12,15)" 
A1H9R InChIKey         InChI                1.06  LNNVYJLFRUGBHR-UHFFFAOYSA-N                                                               
A1H9R SMILES_CANONICAL CACTVS               3.385 "Cn1cc(C(=O)NCC2CCC2)c(C)n1"                                                              
A1H9R SMILES           CACTVS               3.385 "Cn1cc(C(=O)NCC2CCC2)c(C)n1"                                                              
A1H9R SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "Cc1c(cn(n1)C)C(=O)NCC2CCC2"                                                              
A1H9R SMILES           "OpenEye OEToolkits" 2.0.7 "Cc1c(cn(n1)C)C(=O)NCC2CCC2"                                                              
# 
_pdbx_chem_comp_identifier.comp_id           A1H9R 
_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        "~{N}-(cyclobutylmethyl)-1,3-dimethyl-pyrazole-4-carboxamide" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
A1H9R "Create component" 2024-04-29 PDBE 
A1H9R "Initial release"  2024-05-08 RCSB 
# 
