data_A1H4J
# 
_chem_comp.id                                    A1H4J 
_chem_comp.name                                  "3-(4-chlorophenyl)-1H-pyrazole" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C9 H7 Cl N2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2024-02-15 
_chem_comp.pdbx_modified_date                    2024-03-15 
_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                        178.618 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1H4J 
_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        8S01 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  PDBE 
# 
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 
A1H4J C2  C1  C  0 1 Y N N N N N 2.257  7.577 21.733 -2.301 -0.000 0.003  C2  A1H4J 1  
A1H4J C3  C2  C  0 1 Y N N N N N 1.996  7.456 23.074 -1.613 -1.202 0.001  C3  A1H4J 2  
A1H4J C5  C3  C  0 1 Y N N N N N -0.351 7.213 22.585 0.468  -0.006 0.000  C5  A1H4J 3  
A1H4J C6  C4  C  0 1 Y N N N N N -0.060 7.339 21.227 -0.228 1.201  0.001  C6  A1H4J 4  
A1H4J C7  C5  C  0 1 Y N N N N N 1.245  7.521 20.805 -1.608 1.199  0.003  C7  A1H4J 5  
A1H4J C8  C6  C  0 1 Y N N N N N -1.731 7.020 23.050 1.952  -0.009 -0.001 C8  A1H4J 6  
A1H4J C10 C7  C  0 1 Y N N N N N -3.635 7.067 24.206 4.066  0.705  -0.002 C10 A1H4J 7  
A1H4J CL1 CL1 CL 0 0 N N N N N N 3.898  7.807 21.200 -4.037 0.003  -0.002 CL1 A1H4J 8  
A1H4J C4  C8  C  0 1 Y N N N N N 0.696  7.274 23.503 -0.233 -1.210 -0.000 C4  A1H4J 9  
A1H4J C9  C9  C  0 1 Y N N N N N -2.348 7.512 24.209 2.783  1.129  -0.001 C9  A1H4J 10 
A1H4J N11 N1  N  0 1 Y N N N N N -3.775 6.341 23.091 4.058  -0.646 -0.000 N11 A1H4J 11 
A1H4J N12 N2  N  0 1 Y N N N N N -2.625 6.295 22.362 2.725  -1.074 0.002  N12 A1H4J 12 
A1H4J H14 H1  H  0 1 N N N N N N 2.803  7.503 23.791 -2.158 -2.134 0.001  H14 A1H4J 13 
A1H4J H16 H2  H  0 1 N N N N N N -0.858 7.294 20.501 0.311  2.137  0.002  H16 A1H4J 14 
A1H4J H17 H3  H  0 1 N N N N N N 1.467  7.618 19.753 -2.149 2.134  0.005  H17 A1H4J 15 
A1H4J H19 H4  H  0 1 N N N N N N -4.390 7.261 24.953 4.943  1.335  -0.002 H19 A1H4J 16 
A1H4J H15 H5  H  0 1 N N N N N N 0.489  7.178 24.559 0.302  -2.148 -0.001 H15 A1H4J 17 
A1H4J H18 H6  H  0 1 N N N N N N -1.887 8.130 24.965 2.454  2.157  -0.000 H18 A1H4J 18 
A1H4J H13 H7  H  0 1 N N N N N N -4.624 5.885 22.824 4.840  -1.219 -0.000 H13 A1H4J 19 
# 
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 
A1H4J C7  C6  DOUB Y N 1  
A1H4J C7  C2  SING Y N 2  
A1H4J CL1 C2  SING N N 3  
A1H4J C6  C5  SING Y N 4  
A1H4J C2  C3  DOUB Y N 5  
A1H4J N12 C8  DOUB Y N 6  
A1H4J N12 N11 SING Y N 7  
A1H4J C5  C8  SING N N 8  
A1H4J C5  C4  DOUB Y N 9  
A1H4J C8  C9  SING Y N 10 
A1H4J C3  C4  SING Y N 11 
A1H4J N11 C10 SING Y N 12 
A1H4J C10 C9  DOUB Y N 13 
A1H4J C3  H14 SING N N 14 
A1H4J C6  H16 SING N N 15 
A1H4J C7  H17 SING N N 16 
A1H4J C10 H19 SING N N 17 
A1H4J C4  H15 SING N N 18 
A1H4J C9  H18 SING N N 19 
A1H4J N11 H13 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 
A1H4J InChI            InChI                1.06  "InChI=1S/C9H7ClN2/c10-8-3-1-7(2-4-8)9-5-6-11-12-9/h1-6H,(H,11,12)" 
A1H4J InChIKey         InChI                1.06  HLCXWJKNVWWWOF-UHFFFAOYSA-N                                         
A1H4J SMILES_CANONICAL CACTVS               3.385 "Clc1ccc(cc1)c2cc[nH]n2"                                            
A1H4J SMILES           CACTVS               3.385 "Clc1ccc(cc1)c2cc[nH]n2"                                            
A1H4J SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "c1cc(ccc1c2cc[nH]n2)Cl"                                            
A1H4J SMILES           "OpenEye OEToolkits" 2.0.7 "c1cc(ccc1c2cc[nH]n2)Cl"                                            
# 
_pdbx_chem_comp_identifier.comp_id           A1H4J 
_pdbx_chem_comp_identifier.type              "SYSTEMATIC NAME" 
_pdbx_chem_comp_identifier.program           "OpenEye OEToolkits" 
_pdbx_chem_comp_identifier.program_version   2.0.7 
_pdbx_chem_comp_identifier.identifier        "3-(4-chlorophenyl)-1~{H}-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 
A1H4J "Create component" 2024-02-15 PDBE 
A1H4J "Initial release"  2024-03-20 RCSB 
# 
