data_PZO
# 
_chem_comp.id                                    PZO 
_chem_comp.name                                  PYRAZOLE 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C3 H4 N2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2002-12-17 
_chem_comp.pdbx_modified_date                    2011-06-04 
_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                        68.077 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     PZO 
_chem_comp.pdbx_model_coordinates_details        ? 
_chem_comp.pdbx_model_coordinates_missing_flag   N 
_chem_comp.pdbx_ideal_coordinates_details        ? 
_chem_comp.pdbx_ideal_coordinates_missing_flag   N 
_chem_comp.pdbx_model_coordinates_db_code        ? 
_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 
PZO C5  C5  C 0 1 Y N N 16.915 -14.735 0.718  -0.052 -0.001 1.183  C5  PZO 1 
PZO C4  C4  C 0 1 Y N N 17.565 -14.116 -0.311 1.108  0.000  0.403  C4  PZO 2 
PZO C3  C3  C 0 1 Y N N 16.880 -14.431 -1.448 0.735  0.000  -0.897 C3  PZO 3 
PZO N2  N2  N 0 1 Y N N 15.855 -15.242 -1.085 -0.613 -0.001 -0.938 N2  PZO 4 
PZO N1  N1  N 0 1 Y N N 15.892 -15.459 0.236  -1.085 0.002  0.380  N1  PZO 5 
PZO HC5 HC5 H 0 1 N N N 17.178 -14.660 1.786  -0.089 -0.002 2.263  HC5 PZO 6 
PZO HC4 HC4 H 0 1 N N N 18.466 -13.485 -0.238 2.122  0.002  0.773  HC4 PZO 7 
PZO HC3 HC3 H 0 1 N N N 17.112 -14.092 -2.471 1.398  0.001  -1.750 HC3 PZO 8 
PZO HN2 HN2 H 0 1 N N N 15.155 -15.633 -1.716 -1.160 -0.001 -1.739 HN2 PZO 9 
# 
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 
PZO C5 C4  SING Y N 1 
PZO C5 N1  DOUB Y N 2 
PZO C5 HC5 SING N N 3 
PZO C4 C3  DOUB Y N 4 
PZO C4 HC4 SING N N 5 
PZO C3 N2  SING Y N 6 
PZO C3 HC3 SING N N 7 
PZO N2 N1  SING Y N 8 
PZO N2 HN2 SING N N 9 
# 
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 
PZO SMILES           ACDLabs              10.04 n1cccn1                                      
PZO SMILES_CANONICAL CACTVS               3.341 "[nH]1cccn1"                                 
PZO SMILES           CACTVS               3.341 "[nH]1cccn1"                                 
PZO SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "c1c[nH]nc1"                                 
PZO SMILES           "OpenEye OEToolkits" 1.5.0 "c1c[nH]nc1"                                 
PZO InChI            InChI                1.03  "InChI=1S/C3H4N2/c1-2-4-5-3-1/h1-3H,(H,4,5)" 
PZO InChIKey         InChI                1.03  WTKZEGDFNFYCGP-UHFFFAOYSA-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 
PZO "SYSTEMATIC NAME" ACDLabs              10.04 1H-pyrazole 
PZO "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 1H-pyrazole 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
PZO "Create component"  2002-12-17 RCSB 
PZO "Modify descriptor" 2011-06-04 RCSB 
#