data_JZ6
# 
_chem_comp.id                                    JZ6 
_chem_comp.name                                  4-chloro-1H-pyrazole 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C3 H3 Cl N2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2009-06-16 
_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                        102.522 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     JZ6 
_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        3HTF 
_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 
JZ6 CLAA CLAA CL 0 0 N N N 34.549 -4.886 4.060 1.930  -0.012 0.000  CLAA JZ6 1 
JZ6 CAB  CAB  C  0 1 Y N N 33.257 -7.092 4.981 -0.609 -1.092 -0.000 CAB  JZ6 2 
JZ6 CAC  CAC  C  0 1 Y N N 32.757 -6.616 2.946 -0.623 1.134  0.000  CAC  JZ6 3 
JZ6 NAD  NAD  N  0 1 Y N N 32.379 -7.975 4.513 -1.889 -0.660 -0.000 NAD  JZ6 4 
JZ6 NAE  NAE  N  0 1 Y N N 32.090 -7.693 3.340 -1.871 0.741  0.000  NAE  JZ6 5 
JZ6 CAF  CAF  C  0 1 Y N N 33.480 -6.259 3.984 0.194  -0.002 -0.000 CAF  JZ6 6 
JZ6 HAB  HAB  H  0 1 N N N 33.694 -7.064 5.968 -0.285 -2.122 0.004  HAB  JZ6 7 
JZ6 HAC  HAC  H  0 1 N N N 32.715 -6.136 1.980 -0.282 2.159  0.000  HAC  JZ6 8 
JZ6 HNAD HNAD H  0 0 N N N 32.009 -8.748 5.028 -2.680 -1.220 -0.000 HNAD JZ6 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 
JZ6 CLAA CAF  SING N N 1 
JZ6 CAB  NAD  SING Y N 2 
JZ6 CAB  CAF  DOUB Y N 3 
JZ6 CAC  NAE  DOUB Y N 4 
JZ6 CAC  CAF  SING Y N 5 
JZ6 NAD  NAE  SING Y N 6 
JZ6 CAB  HAB  SING N N 7 
JZ6 CAC  HAC  SING N N 8 
JZ6 NAD  HNAD 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 
JZ6 SMILES_CANONICAL CACTVS               3.352 "Clc1c[nH]nc1"                                   
JZ6 SMILES           CACTVS               3.352 "Clc1c[nH]nc1"                                   
JZ6 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.0 "c1c(cn[nH]1)Cl"                                 
JZ6 SMILES           "OpenEye OEToolkits" 1.7.0 "c1c(cn[nH]1)Cl"                                 
JZ6 InChI            InChI                1.03  "InChI=1S/C3H3ClN2/c4-3-1-5-6-2-3/h1-2H,(H,5,6)" 
JZ6 InChIKey         InChI                1.03  BADSZRMNXWLUKO-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 
JZ6 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.6.1 4-chloro-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 
JZ6 "Create component"     2009-06-16 RCSB 
JZ6 "Modify aromatic_flag" 2011-06-04 RCSB 
JZ6 "Modify descriptor"    2011-06-04 RCSB 
#