data_A1H9V
# 
_chem_comp.id                                    A1H9V 
_chem_comp.name                                  "~{N},~{N}-dimethyl-1~{H}-pyrazole-4-sulfonamide" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C5 H9 N3 O2 S" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         N,N-dimethyl-1H-pyrazole-4-sulfonamide 
_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                        175.209 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1H9V 
_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        9F51 
_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 
A1H9V N1 N1 N 0 1 N N N N N N -4.371 8.574  13.233 1.676  -0.021 0.687  N1 A1H9V 1  
A1H9V N3 N2 N 0 1 Y N N N N N -0.507 6.202  12.464 -2.928 -0.676 0.461  N3 A1H9V 2  
A1H9V C4 C1 C 0 1 Y N N N N N -0.940 7.369  14.171 -1.729 1.132  0.124  C4 A1H9V 3  
A1H9V C5 C2 C 0 1 Y N N N N N -1.837 6.239  12.511 -1.707 -1.093 0.065  C5 A1H9V 4  
A1H9V C1 C3 C 0 1 N N N N N N -5.330 9.477  13.866 2.089  1.231  1.325  C1 A1H9V 5  
A1H9V C2 C4 C 0 1 N N N N N N -3.488 9.211  12.260 2.089  -1.306 1.258  C2 A1H9V 6  
A1H9V C3 C5 C 0 1 Y N N N N N -2.160 6.996  13.599 -0.946 0.005  -0.150 C3 A1H9V 7  
A1H9V N2 N3 N 0 1 Y N N N N N 0.072  6.882  13.471 -2.919 0.724  0.485  N2 A1H9V 8  
A1H9V O1 O1 O 0 1 N N N N N N -4.574 6.231  13.944 0.959  1.280  -1.284 O1 A1H9V 9  
A1H9V O2 O2 O 0 1 N N N N N N -3.619 7.908  15.477 0.953  -1.219 -1.347 O2 A1H9V 10 
A1H9V S1 S1 S 0 1 N N N N N N -3.757 7.382  14.156 0.735  0.015  -0.676 S1 A1H9V 11 
A1H9V H8 H1 H 0 1 N N N N N N 0.008  5.720  11.755 -3.680 -1.246 0.686  H8 A1H9V 12 
A1H9V H7 H2 H 0 1 N N N N N N -0.838 7.972  15.061 -1.409 2.160  0.044  H7 A1H9V 13 
A1H9V H9 H3 H 0 1 N N N N N N -2.523 5.765  11.825 -1.393 -2.119 -0.058 H9 A1H9V 14 
A1H9V H1 H4 H 0 1 N N N N N N -5.949 8.913  14.579 3.040  1.556  0.904  H1 A1H9V 15 
A1H9V H3 H5 H 0 1 N N N N N N -4.788 10.272 14.399 1.333  1.995  1.149  H3 A1H9V 16 
A1H9V H2 H6 H 0 1 N N N N N N -5.975 9.926  13.096 2.202  1.072  2.397  H2 A1H9V 17 
A1H9V H5 H7 H 0 1 N N N N N N -2.805 8.460  11.837 1.685  -2.118 0.654  H5 A1H9V 18 
A1H9V H4 H8 H 0 1 N N N N N N -4.090 9.654  11.453 3.177  -1.366 1.267  H4 A1H9V 19 
A1H9V H6 H9 H 0 1 N N N N N N -2.904 10.000 12.756 1.712  -1.389 2.277  H6 A1H9V 20 
# 
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 
A1H9V C1 N1 SING N N 1  
A1H9V N1 C2 SING N N 2  
A1H9V N1 S1 SING N N 3  
A1H9V S1 O1 DOUB N N 4  
A1H9V S1 O2 DOUB N N 5  
A1H9V S1 C3 SING N N 6  
A1H9V C3 C4 SING Y N 7  
A1H9V C4 N2 DOUB Y N 8  
A1H9V N2 N3 SING Y N 9  
A1H9V N3 C5 SING Y N 10 
A1H9V C3 C5 DOUB Y N 11 
A1H9V N3 H8 SING N N 12 
A1H9V C4 H7 SING N N 13 
A1H9V C5 H9 SING N N 14 
A1H9V C1 H1 SING N N 15 
A1H9V C1 H3 SING N N 16 
A1H9V C1 H2 SING N N 17 
A1H9V C2 H5 SING N N 18 
A1H9V C2 H4 SING N N 19 
A1H9V C2 H6 SING N N 20 
# 
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 
A1H9V InChI            InChI                1.06  "InChI=1S/C5H9N3O2S/c1-8(2)11(9,10)5-3-6-7-4-5/h3-4H,1-2H3,(H,6,7)" 
A1H9V InChIKey         InChI                1.06  HEIPZBCMZXCIPT-UHFFFAOYSA-N                                         
A1H9V SMILES_CANONICAL CACTVS               3.385 "CN(C)[S](=O)(=O)c1c[nH]nc1"                                        
A1H9V SMILES           CACTVS               3.385 "CN(C)[S](=O)(=O)c1c[nH]nc1"                                        
A1H9V SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CN(C)S(=O)(=O)c1c[nH]nc1"                                          
A1H9V SMILES           "OpenEye OEToolkits" 2.0.7 "CN(C)S(=O)(=O)c1c[nH]nc1"                                          
# 
_pdbx_chem_comp_identifier.comp_id           A1H9V 
_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},~{N}-dimethyl-1~{H}-pyrazole-4-sulfonamide" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
A1H9V "Create component" 2024-04-29 PDBE 
A1H9V "Initial release"  2024-05-08 RCSB 
# 
_pdbx_chem_comp_synonyms.ordinal      1 
_pdbx_chem_comp_synonyms.comp_id      A1H9V 
_pdbx_chem_comp_synonyms.name         N,N-dimethyl-1H-pyrazole-4-sulfonamide 
_pdbx_chem_comp_synonyms.provenance   AUTHOR 
_pdbx_chem_comp_synonyms.type         ? 
# 
