data_A1IIQ
# 
_chem_comp.id                                    A1IIQ 
_chem_comp.name                                  4-ethyl-2,5-dimethyl-pyrazol-3-amine 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C7 H13 N3" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2024-07-18 
_chem_comp.pdbx_modified_date                    2025-07-25 
_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                        139.198 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1IIQ 
_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        9G5Y 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  PDBE 
_chem_comp.pdbx_pcm                              ? 
# 
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 
A1IIQ C01 C1  C 0 1 N N N N N N 4.740 14.871 19.695 -2.546 1.220  -0.806 C01 A1IIQ 1  
A1IIQ C02 C2  C 0 1 N N N N N N 5.344 15.331 21.023 -1.899 0.830  0.524  C02 A1IIQ 2  
A1IIQ C03 C3  C 0 1 Y N N N N N 6.647 14.636 21.428 -0.592 0.129  0.260  C03 A1IIQ 3  
A1IIQ C04 C4  C 0 1 Y N N N N N 7.958 15.095 21.278 -0.416 -1.246 0.080  C04 A1IIQ 4  
A1IIQ C05 C5  C 0 1 N N N N N N 8.432 16.393 20.614 -1.505 -2.287 0.117  C05 A1IIQ 5  
A1IIQ C08 C6  C 0 1 N N N N N N 8.508 11.956 22.934 2.977  -0.061 -0.275 C08 A1IIQ 6  
A1IIQ C09 C7  C 0 1 Y N N N N N 6.740 13.412 22.073 0.629  0.722  0.148  C09 A1IIQ 7  
A1IIQ N06 N1  N 0 1 Y N N N N N 8.756 14.178 21.797 0.855  -1.475 -0.126 N06 A1IIQ 8  
A1IIQ N07 N2  N 0 1 Y N N N N N 8.008 13.152 22.282 1.536  -0.252 -0.088 N07 A1IIQ 9  
A1IIQ N10 N3  N 0 1 N N N N N N 5.647 12.548 22.479 0.894  2.085  0.257  N10 A1IIQ 10 
A1IIQ H1  H1  H 0 1 N N N N N N 3.813 15.430 19.500 -1.880 1.888  -1.352 H1  A1IIQ 11 
A1IIQ H2  H2  H 0 1 N N N N N N 5.457 15.057 18.882 -2.728 0.324  -1.399 H2  A1IIQ 12 
A1IIQ H3  H3  H 0 1 N N N N N N 4.516 13.795 19.747 -3.492 1.727  -0.615 H3  A1IIQ 13 
A1IIQ H4  H4  H 0 1 N N N N N N 5.544 16.410 20.949 -1.718 1.726  1.117  H4  A1IIQ 14 
A1IIQ H5  H5  H 0 1 N N N N N N 4.602 15.149 21.814 -2.566 0.162  1.070  H5  A1IIQ 15 
A1IIQ H6  H6  H 0 1 N N N N N N 9.531 16.438 20.639 -1.911 -2.424 -0.886 H6  A1IIQ 16 
A1IIQ H7  H7  H 0 1 N N N N N N 8.087 16.417 19.570 -1.094 -3.231 0.474  H7  A1IIQ 17 
A1IIQ H8  H8  H 0 1 N N N N N N 8.018 17.255 21.157 -2.299 -1.959 0.788  H8  A1IIQ 18 
A1IIQ H9  H9  H 0 1 N N N N N N 9.606 11.996 22.983 3.480  -0.123 0.690  H9  A1IIQ 19 
A1IIQ H10 H10 H 0 1 N N N N N N 8.098 11.895 23.953 3.363  -0.836 -0.937 H10 A1IIQ 20 
A1IIQ H11 H11 H 0 1 N N N N N N 8.199 11.070 22.361 3.159  0.918  -0.718 H11 A1IIQ 21 
A1IIQ H12 H12 H 0 1 N N N N N N 6.015 11.731 22.923 0.170  2.707  0.428  H12 A1IIQ 22 
A1IIQ H13 H13 H 0 1 N N N N N N 5.056 13.038 23.120 1.802  2.411  0.162  H13 A1IIQ 23 
# 
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 
A1IIQ C01 C02 SING N N 1  
A1IIQ C05 C04 SING N N 2  
A1IIQ C02 C03 SING N N 3  
A1IIQ C04 C03 SING Y N 4  
A1IIQ C04 N06 DOUB Y N 5  
A1IIQ C03 C09 DOUB Y N 6  
A1IIQ N06 N07 SING Y N 7  
A1IIQ C09 N07 SING Y N 8  
A1IIQ C09 N10 SING N N 9  
A1IIQ N07 C08 SING N N 10 
A1IIQ C01 H1  SING N N 11 
A1IIQ C01 H2  SING N N 12 
A1IIQ C01 H3  SING N N 13 
A1IIQ C02 H4  SING N N 14 
A1IIQ C02 H5  SING N N 15 
A1IIQ C05 H6  SING N N 16 
A1IIQ C05 H7  SING N N 17 
A1IIQ C05 H8  SING N N 18 
A1IIQ C08 H9  SING N N 19 
A1IIQ C08 H10 SING N N 20 
A1IIQ C08 H11 SING N N 21 
A1IIQ N10 H12 SING N N 22 
A1IIQ N10 H13 SING N N 23 
# 
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 
A1IIQ InChI            InChI                1.06  "InChI=1S/C7H13N3/c1-4-6-5(2)9-10(3)7(6)8/h4,8H2,1-3H3" 
A1IIQ InChIKey         InChI                1.06  GUFRXHLYBBQWIV-UHFFFAOYSA-N                             
A1IIQ SMILES_CANONICAL CACTVS               3.385 "CCc1c(C)nn(C)c1N"                                      
A1IIQ SMILES           CACTVS               3.385 "CCc1c(C)nn(C)c1N"                                      
A1IIQ SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CCc1c(nn(c1N)C)C"                                      
A1IIQ SMILES           "OpenEye OEToolkits" 2.0.7 "CCc1c(nn(c1N)C)C"                                      
# 
_pdbx_chem_comp_identifier.comp_id           A1IIQ 
_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        4-ethyl-2,5-dimethyl-pyrazol-3-amine 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
A1IIQ "Create component" 2024-07-18 PDBE 
A1IIQ "Initial release"  2025-07-30 RCSB 
# 
