data_A1CNV
# 
_chem_comp.id                                    A1CNV 
_chem_comp.name                                  "methyl 1-[(2,6-dichlorophenyl)methyl]-1H-pyrazole-3-carboxylate" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C12 H10 Cl2 N2 O2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2025-08-19 
_chem_comp.pdbx_modified_date                    2025-11-07 
_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                        285.126 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1CNV 
_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        9Q32 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  RCSB 
_chem_comp.pdbx_pcm                              ? 
# 
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 
A1CNV C14  C1  C  0 1 Y N N N N N -20.899 14.412 44.387 -3.124 1.518  1.662  C14  A1CNV 1  
A1CNV C5   C2  C  0 1 Y N N N N N -17.353 15.043 39.191 2.230  -0.822 -0.171 C5   A1CNV 2  
A1CNV C6   C3  C  0 1 Y N N N N N -18.329 15.577 38.317 1.998  -2.184 -0.481 C6   A1CNV 3  
A1CNV C11  C4  C  0 1 Y N N N N N -19.784 16.115 42.508 -1.792 0.160  -0.347 C11  A1CNV 4  
A1CNV C7   C5  C  0 1 Y N N N N N -19.103 16.375 39.087 0.744  -2.231 -0.988 C7   A1CNV 5  
A1CNV C10  C6  C  0 1 N N N N N N -19.182 17.048 41.487 -1.072 -0.579 -1.445 C10  A1CNV 6  
A1CNV C12  C7  C  0 1 Y N N N N N -19.149 15.905 43.718 -1.678 1.535  -0.248 C12  A1CNV 7  
A1CNV C13  C8  C  0 1 Y N N N N N -19.704 15.052 44.657 -2.339 2.213  0.761  C13  A1CNV 8  
A1CNV C3   C9  C  0 1 N N N N N N -16.270 14.112 38.823 3.463  -0.250 0.405  C3   A1CNV 9  
A1CNV C1   C10 C  0 1 N N N N N N -15.747 12.054 37.736 4.787  1.566  1.211  C1   A1CNV 10 
A1CNV C15  C11 C  0 1 Y N N N N N -21.537 14.625 43.179 -3.243 0.145  1.560  C15  A1CNV 11 
A1CNV C16  C12 C  0 1 Y N N N N N -20.981 15.478 42.242 -2.577 -0.535 0.556  C16  A1CNV 12 
A1CNV N8   N1  N  0 1 Y N N N N N -18.621 16.315 40.347 0.261  -0.970 -0.978 N8   A1CNV 13 
A1CNV N9   N2  N  0 1 Y N N N N N -17.595 15.539 40.391 1.138  -0.161 -0.500 N9   A1CNV 14 
A1CNV O2   O1  O  0 1 N N N N N N -16.386 13.357 37.713 3.544  1.073  0.643  O2   A1CNV 15 
A1CNV O4   O2  O  0 1 N N N N N N -15.281 14.019 39.522 4.405  -0.973 0.664  O4   A1CNV 16 
A1CNV CL17 CL1 CL 0 0 N N N N N N -21.785 15.744 40.726 -2.722 -2.260 0.432  CL17 A1CNV 17 
A1CNV CL18 CL2 CL 0 0 N N N N N N -17.651 16.709 44.060 -0.704 2.409  -1.388 CL18 A1CNV 18 
A1CNV H1   H1  H  0 1 N N N N N N -21.334 13.747 45.118 -3.640 2.048  2.449  H1   A1CNV 19 
A1CNV H2   H2  H  0 1 N N N N N N -18.434 15.387 37.259 2.679  -3.011 -0.343 H2   A1CNV 20 
A1CNV H3   H3  H  0 1 N N N N N N -19.952 16.954 38.755 0.226  -3.112 -1.335 H3   A1CNV 21 
A1CNV H4   H4  H  0 1 N N N N N N -18.381 17.631 41.965 -1.638 -1.471 -1.714 H4   A1CNV 22 
A1CNV H5   H5  H  0 1 N N N N N N -19.964 17.730 41.122 -0.976 0.068  -2.316 H5   A1CNV 23 
A1CNV H6   H6  H  0 1 N N N N N N -19.204 14.887 45.600 -2.243 3.286  0.843  H6   A1CNV 24 
A1CNV H7   H7  H  0 1 N N N N N N -15.917 11.545 36.776 4.963  1.084  2.172  H7   A1CNV 25 
A1CNV H8   H8  H  0 1 N N N N N N -14.666 12.179 37.899 5.610  1.339  0.534  H8   A1CNV 26 
A1CNV H9   H9  H  0 1 N N N N N N -16.173 11.451 38.551 4.719  2.645  1.352  H9   A1CNV 27 
A1CNV H10  H10 H  0 1 N N N N N N -22.470 14.125 42.966 -3.855 -0.397 2.265  H10  A1CNV 28 
# 
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 
A1CNV O2   C1   SING N N 1  
A1CNV O2   C3   SING N N 2  
A1CNV C6   C7   DOUB Y N 3  
A1CNV C6   C5   SING Y N 4  
A1CNV C3   C5   SING N N 5  
A1CNV C3   O4   DOUB N N 6  
A1CNV C7   N8   SING Y N 7  
A1CNV C5   N9   DOUB Y N 8  
A1CNV N8   N9   SING Y N 9  
A1CNV N8   C10  SING N N 10 
A1CNV CL17 C16  SING N N 11 
A1CNV C10  C11  SING N N 12 
A1CNV C16  C11  DOUB Y N 13 
A1CNV C16  C15  SING Y N 14 
A1CNV C11  C12  SING Y N 15 
A1CNV C15  C14  DOUB Y N 16 
A1CNV C12  CL18 SING N N 17 
A1CNV C12  C13  DOUB Y N 18 
A1CNV C14  C13  SING Y N 19 
A1CNV C14  H1   SING N N 20 
A1CNV C6   H2   SING N N 21 
A1CNV C7   H3   SING N N 22 
A1CNV C10  H4   SING N N 23 
A1CNV C10  H5   SING N N 24 
A1CNV C13  H6   SING N N 25 
A1CNV C1   H7   SING N N 26 
A1CNV C1   H8   SING N N 27 
A1CNV C1   H9   SING N N 28 
A1CNV C15  H10  SING N N 29 
# 
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 
A1CNV SMILES           ACDLabs              14.52   "O=C(OC)c1ccn(Cc2c(Cl)cccc2Cl)n1"                                                         
A1CNV InChI            InChI                1.06    "InChI=1S/C12H10Cl2N2O2/c1-18-12(17)11-5-6-16(15-11)7-8-9(13)3-2-4-10(8)14/h2-6H,7H2,1H3" 
A1CNV InChIKey         InChI                1.06    CLGZXCPIPUTMMX-UHFFFAOYSA-N                                                               
A1CNV SMILES_CANONICAL CACTVS               3.385   "COC(=O)c1ccn(Cc2c(Cl)cccc2Cl)n1"                                                         
A1CNV SMILES           CACTVS               3.385   "COC(=O)c1ccn(Cc2c(Cl)cccc2Cl)n1"                                                         
A1CNV SMILES_CANONICAL "OpenEye OEToolkits" 3.1.0.0 "COC(=O)c1ccn(n1)Cc2c(cccc2Cl)Cl"                                                         
A1CNV SMILES           "OpenEye OEToolkits" 3.1.0.0 "COC(=O)c1ccn(n1)Cc2c(cccc2Cl)Cl"                                                         
# 
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 
A1CNV "SYSTEMATIC NAME" ACDLabs              14.52   "methyl 1-[(2,6-dichlorophenyl)methyl]-1H-pyrazole-3-carboxylate"   
A1CNV "SYSTEMATIC NAME" "OpenEye OEToolkits" 3.1.0.0 "methyl 1-[[2,6-bis(chloranyl)phenyl]methyl]pyrazole-3-carboxylate" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
A1CNV "Create component" 2025-08-19 RCSB 
A1CNV "Initial release"  2025-11-12 RCSB 
# 
