data_Q2O
# 
_chem_comp.id                                    Q2O 
_chem_comp.name                                  1-methyl-1H-pyrazol-5-amine 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C4 H7 N3" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2022-06-01 
_chem_comp.pdbx_modified_date                    2022-12-02 
_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                        97.118 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     Q2O 
_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        8D11 
_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 
Q2O N  N1 N 0 1 Y N N 21.014 -0.782 1.121  0.259  0.668  -0.001 N  Q2O 1  
Q2O C  C1 C 0 1 N N N 20.929 0.603  0.678  1.418  1.564  0.001  C  Q2O 2  
Q2O C1 C2 C 0 1 Y N N 21.895 -2.480 2.031  -1.830 -0.016 -0.002 C1 Q2O 3  
Q2O C2 C3 C 0 1 Y N N 20.607 -2.874 1.676  -0.989 -1.132 0.003  C2 Q2O 4  
Q2O C3 C4 C 0 1 Y N N 20.060 -1.758 1.084  0.297  -0.684 0.000  C3 Q2O 5  
Q2O N1 N2 N 0 1 Y N N 22.158 -1.221 1.701  -1.086 1.061  0.001  N1 Q2O 6  
Q2O N2 N3 N 0 1 N N N 18.847 -1.563 0.516  1.443  -1.474 -0.001 N2 Q2O 7  
Q2O H1 H1 H 0 1 N N N 21.876 1.118  0.898  1.706  1.783  1.030  H1 Q2O 8  
Q2O H2 H2 H 0 1 N N N 20.740 0.630  -0.405 2.249  1.083  -0.514 H2 Q2O 9  
Q2O H3 H3 H 0 1 N N N 20.106 1.107  1.206  1.161  2.491  -0.510 H3 Q2O 10 
Q2O H4 H4 H 0 1 N N N 22.604 -3.129 2.522  -2.910 -0.038 -0.002 H4 Q2O 11 
Q2O H5 H5 H 0 1 N N N 20.143 -3.837 1.830  -1.303 -2.165 0.008  H5 Q2O 12 
Q2O H6 H6 H 0 1 N N N 18.303 -2.398 0.596  2.319  -1.058 -0.003 H6 Q2O 13 
Q2O H7 H7 H 0 1 N N N 18.377 -0.813 0.982  1.366  -2.441 0.000  H7 Q2O 14 
# 
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 
Q2O N2 C3 SING N N 1  
Q2O C  N  SING N N 2  
Q2O C3 N  SING Y N 3  
Q2O C3 C2 DOUB Y N 4  
Q2O N  N1 SING Y N 5  
Q2O C2 C1 SING Y N 6  
Q2O N1 C1 DOUB Y N 7  
Q2O C  H1 SING N N 8  
Q2O C  H2 SING N N 9  
Q2O C  H3 SING N N 10 
Q2O C1 H4 SING N N 11 
Q2O C2 H5 SING N N 12 
Q2O N2 H6 SING N N 13 
Q2O N2 H7 SING N N 14 
# 
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 
Q2O SMILES           ACDLabs              12.01 Nc1ccnn1C                                        
Q2O InChI            InChI                1.03  "InChI=1S/C4H7N3/c1-7-4(5)2-3-6-7/h2-3H,5H2,1H3" 
Q2O InChIKey         InChI                1.03  JESRNIJXVIFVOV-UHFFFAOYSA-N                      
Q2O SMILES_CANONICAL CACTVS               3.385 Cn1nccc1N                                        
Q2O SMILES           CACTVS               3.385 Cn1nccc1N                                        
Q2O SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "Cn1c(ccn1)N"                                    
Q2O SMILES           "OpenEye OEToolkits" 2.0.7 "Cn1c(ccn1)N"                                    
# 
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 
Q2O "SYSTEMATIC NAME" ACDLabs              12.01 1-methyl-1H-pyrazol-5-amine 
Q2O "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 2-methylpyrazol-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 
Q2O "Create component" 2022-06-01 RCSB 
Q2O "Initial release"  2022-12-07 RCSB 
# 
