data_A1AJV
# 
_chem_comp.id                                    A1AJV 
_chem_comp.name                                  3-ethenyl-1,2-dimethyl-pyrazole 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C7 H11 N2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    1 
_chem_comp.pdbx_initial_date                     2024-04-03 
_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                        123.176 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1AJV 
_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        7H20 
_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.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 
A1AJV N1  N1  N 1 1 Y N N N N N -7.023  5.562 -17.096 1.426  -0.329 0.006  N1  A1AJV 1  
A1AJV C4  C1  C 0 1 Y N N N N N -9.092  5.061 -16.617 -0.493 -1.399 -0.018 C4  A1AJV 2  
A1AJV C5  C2  C 0 1 Y N N N N N -7.853  5.264 -16.080 0.895  -1.526 -0.008 C5  A1AJV 3  
A1AJV C6  C3  C 0 1 N N N N N N -5.594  5.828 -16.929 2.861  -0.033 0.020  C6  A1AJV 4  
A1AJV C3  C4  C 0 1 N N N N N N -11.191 4.932 -18.575 -3.210 -0.229 0.049  C3  A1AJV 5  
A1AJV C2  C5  C 0 1 N N N N N N -9.947  5.068 -18.956 -2.136 0.547  -0.039 C2  A1AJV 6  
A1AJV C1  C6  C 0 1 Y N N N N N -8.918  5.251 -18.001 -0.790 -0.052 -0.020 C1  A1AJV 7  
A1AJV N   N2  N 0 1 Y N N N N N -7.648  5.573 -18.322 0.397  0.620  -0.002 N   A1AJV 8  
A1AJV C   C7  C 0 1 N N N N N N -7.008  5.864 -19.605 0.565  2.076  0.004  C   A1AJV 9  
A1AJV H6  H1  H 0 1 N N N N N N -10.004 4.810 -16.095 -1.207 -2.209 -0.030 H6  A1AJV 10 
A1AJV H7  H2  H 0 1 N N N N N N -7.589  5.198 -15.035 1.442  -2.457 -0.011 H7  A1AJV 11 
A1AJV H8  H3  H 0 1 N N N N N N -5.144  6.045 -17.909 3.225  0.048  -1.004 H8  A1AJV 12 
A1AJV H10 H4  H 0 1 N N N N N N -5.458  6.693 -16.263 3.032  0.909  0.542  H10 A1AJV 13 
A1AJV H9  H5  H 0 1 N N N N N N -5.106  4.946 -16.489 3.392  -0.834 0.532  H9  A1AJV 14 
A1AJV H5  H6  H 0 1 N N N N N N -11.440 4.959 -17.524 -3.101 -1.304 0.051  H5  A1AJV 15 
A1AJV H4  H7  H 0 1 N N N N N N -11.969 4.793 -19.311 -4.192 0.214  0.118  H4  A1AJV 16 
A1AJV H3  H8  H 0 1 N N N N N N -9.703  5.040 -20.008 -2.249 1.618  -0.123 H3  A1AJV 17 
A1AJV H2  H9  H 0 1 N N N N N N -5.943  6.085 -19.442 0.678  2.425  1.030  H2  A1AJV 18 
A1AJV H   H10 H 0 1 N N N N N N -7.105  4.992 -20.269 1.453  2.341  -0.570 H   A1AJV 19 
A1AJV H1  H11 H 0 1 N N N N N N -7.496  6.734 -20.069 -0.311 2.544  -0.445 H1  A1AJV 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 
A1AJV C  N   SING N N 1  
A1AJV N  C1  SING Y N 2  
A1AJV C1 C2  SING N N 3  
A1AJV C2 C3  DOUB N N 4  
A1AJV C4 C1  DOUB Y N 5  
A1AJV C5 C4  SING Y N 6  
A1AJV N1 C5  DOUB Y N 7  
A1AJV N  N1  SING Y N 8  
A1AJV C6 N1  SING N N 9  
A1AJV C4 H6  SING N N 10 
A1AJV C5 H7  SING N N 11 
A1AJV C6 H8  SING N N 12 
A1AJV C6 H10 SING N N 13 
A1AJV C6 H9  SING N N 14 
A1AJV C3 H5  SING N N 15 
A1AJV C3 H4  SING N N 16 
A1AJV C2 H3  SING N N 17 
A1AJV C  H2  SING N N 18 
A1AJV C  H   SING N N 19 
A1AJV C  H1  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 
A1AJV SMILES           ACDLabs              12.01 "C[n+]1ccc(C=C)n1C"                                         
A1AJV InChI            InChI                1.06  "InChI=1S/C7H11N2/c1-4-7-5-6-8(2)9(7)3/h4-6H,1H2,2-3H3/q+1" 
A1AJV InChIKey         InChI                1.06  RGGYXESXCZRPIW-UHFFFAOYSA-N                                 
A1AJV SMILES_CANONICAL CACTVS               3.385 "Cn1c(C=C)cc[n+]1C"                                         
A1AJV SMILES           CACTVS               3.385 "Cn1c(C=C)cc[n+]1C"                                         
A1AJV SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "Cn1c(cc[n+]1C)C=C"                                         
A1AJV SMILES           "OpenEye OEToolkits" 2.0.7 "Cn1c(cc[n+]1C)C=C"                                         
# 
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 
A1AJV "SYSTEMATIC NAME" ACDLabs              12.01 5-ethenyl-1,2-dimethyl-1H-pyrazol-2-ium 
A1AJV "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 3-ethenyl-1,2-dimethyl-pyrazol-1-ium    
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
A1AJV "Create component" 2024-04-03 RCSB 
A1AJV "Initial release"  2024-05-08 RCSB 
# 
