data_4PZ
# 
_chem_comp.id                                    4PZ 
_chem_comp.name                                  4-methyl-1H-pyrazole 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C4 H6 N2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2008-08-19 
_chem_comp.pdbx_modified_date                    2008-10-14 
_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                        82.104 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     4PZ 
_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        3E4E 
_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 
4PZ C3   C3   C 0 1 Y N N 40.041 29.664 8.589  -0.109 -1.094 -0.000 C3   4PZ 1  
4PZ N2   N2   N 0 1 Y N N 38.803 29.967 8.096  -1.385 -0.652 -0.000 N2   4PZ 2  
4PZ N1   N1   N 0 1 Y N N 37.998 30.368 9.203  -1.356 0.748  0.000  N1   4PZ 3  
4PZ C4   C4   C 0 1 Y N N 39.939 29.890 9.932  0.702  -0.010 -0.000 C4   4PZ 4  
4PZ C19  C19  C 0 1 N N N 41.091 29.662 10.849 2.209  -0.031 -0.000 C19  4PZ 5  
4PZ C5   C5   C 0 1 Y N N 38.708 30.326 10.357 -0.105 1.132  0.000  C5   4PZ 6  
4PZ H3   H3   H 0 1 N N N 40.906 29.322 8.040  0.207  -2.126 0.004  H3   4PZ 7  
4PZ HN2  HN2  H 0 1 N N N 38.516 29.917 7.139  -2.181 -1.207 -0.001 HN2  4PZ 8  
4PZ H19  H19  H 0 1 N N N 42.021 29.606 10.264 2.572  -0.036 -1.028 H19  4PZ 9  
4PZ H19A H19A H 0 0 N N N 41.159 30.494 11.566 2.584  0.854  0.514  H19A 4PZ 10 
4PZ H19B H19B H 0 0 N N N 40.944 28.718 11.394 2.560  -0.926 0.514  H19B 4PZ 11 
4PZ H5   H5   H 0 1 N N N 38.387 30.573 11.358 0.243  2.154  -0.000 H5   4PZ 12 
# 
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 
4PZ C3  N2   SING Y N 1  
4PZ C3  C4   DOUB Y N 2  
4PZ N2  N1   SING N N 3  
4PZ N1  C5   DOUB Y N 4  
4PZ C4  C19  SING N N 5  
4PZ C4  C5   SING Y N 6  
4PZ C3  H3   SING N N 7  
4PZ N2  HN2  SING Y N 8  
4PZ C19 H19  SING N N 9  
4PZ C19 H19A SING N N 10 
4PZ C19 H19B SING N N 11 
4PZ C5  H5   SING N N 12 
# 
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 
4PZ SMILES           ACDLabs              10.04 n1cc(cn1)C                                            
4PZ InChI            InChI                1.02b InChI=1/C4H6N2/c1-4-2-5-6-3-4/h2-3H,1H3,(H,5,6)/f/h5H 
4PZ InChIKey         InChI                1.02b RIKMMFOAQPJVMX-JSWHHWTPCA                             
4PZ SMILES_CANONICAL CACTVS               3.341 Cc1c[nH]nc1                                           
4PZ SMILES           CACTVS               3.341 Cc1c[nH]nc1                                           
4PZ SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 Cc1c[nH]nc1                                           
4PZ SMILES           "OpenEye OEToolkits" 1.5.0 Cc1c[nH]nc1                                           
# 
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 
4PZ "SYSTEMATIC NAME" ACDLabs              10.04 4-methyl-1H-pyrazole 
4PZ "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 4-methyl-1H-pyrazole 
# 
