data_NYR
# 
_chem_comp.id                                    NYR 
_chem_comp.name                                  "N-(3-chlorophenyl)-2-(3-methyl-1H-pyrazol-4-yl)acetamide" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C12 H12 Cl N3 O" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2023-08-16 
_chem_comp.pdbx_modified_date                    2023-11-03 
_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                        249.696 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     NYR 
_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        7GEY 
_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.pdbx_backbone_atom_flag 
_chem_comp_atom.pdbx_n_terminal_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 
NYR N1  N1  N  0 1 Y N N N N N 6.871  0.368  17.078 -5.115 -0.901 0.087  N1  NYR 1  
NYR C4  C1  C  0 1 N N N N N N 7.360  -0.185 20.647 -2.099 0.626  -1.279 C4  NYR 2  
NYR C5  C2  C  0 1 N N N N N N 8.717  0.411  20.935 -0.877 0.015  -0.644 C5  NYR 3  
NYR C6  C3  C  0 1 Y N N N N N 10.907 -0.090 21.886 1.486  -0.224 -0.512 C6  NYR 4  
NYR C7  C4  C  0 1 Y N N N N N 11.206 1.118  22.510 1.450  -1.456 0.131  C7  NYR 5  
NYR C8  C5  C  0 1 Y N N N N N 12.517 1.416  22.842 2.580  -1.937 0.762  C8  NYR 6  
NYR C10 C6  C  0 1 Y N N N N N 13.214 -0.669 21.932 3.787  0.031  0.116  C10 NYR 7  
NYR CL  CL1 CL 0 0 N N N N N N 14.486 -1.752 21.477 5.254  0.960  0.111  CL  NYR 8  
NYR C9  C7  C  0 1 Y N N N N N 13.535 0.522  22.548 3.747  -1.196 0.755  C9  NYR 9  
NYR C11 C8  C  0 1 Y N N N N N 11.915 -1.003 21.612 2.659  0.518  -0.517 C11 NYR 10 
NYR N2  N2  N  0 1 N N N N N N 9.596  -0.424 21.507 0.344  0.263  -1.157 N2  NYR 11 
NYR O   O1  O  0 1 N N N N N N 8.973  1.578  20.647 -0.993 -0.701 0.328  O   NYR 12 
NYR C3  C9  C  0 1 Y N N N N N 6.959  0.209  19.249 -3.328 0.195  -0.521 C3  NYR 13 
NYR C1  C10 C  0 1 Y N N N N N 6.023  1.159  18.877 -3.843 0.805  0.627  C1  NYR 14 
NYR C   C11 C  0 1 N N N N N N 5.233  2.074  19.757 -3.265 2.010  1.322  C   NYR 15 
NYR C2  C12 C  0 1 Y N N N N N 7.489  -0.272 18.073 -4.129 -0.851 -0.832 C2  NYR 16 
NYR N   N3  N  0 1 Y N N N N N 5.951  1.250  17.544 -4.915 0.149  0.993  N   NYR 17 
NYR H1  H1  H  0 1 N N N N N N 7.062  0.216  16.108 -5.838 -1.547 0.114  H1  NYR 18 
NYR H2  H2  H  0 1 N N N N N N 6.624  0.200  21.368 -2.018 1.713  -1.252 H2  NYR 19 
NYR H3  H3  H  0 1 N N N N N N 7.411  -1.281 20.725 -2.176 0.294  -2.315 H3  NYR 20 
NYR H4  H4  H  0 1 N N N N N N 10.417 1.821  22.735 0.539  -2.035 0.137  H4  NYR 21 
NYR H5  H5  H  0 1 N N N N N N 12.748 2.350  23.333 2.552  -2.895 1.261  H5  NYR 22 
NYR H6  H6  H  0 1 N N N N N N 14.560 0.754  22.797 4.629  -1.574 1.250  H6  NYR 23 
NYR H7  H7  H  0 1 N N N N N N 11.687 -1.956 21.157 2.690  1.476  -1.016 H7  NYR 24 
NYR H8  H8  H  0 1 N N N N N N 9.294  -1.362 21.678 0.432  0.780  -1.973 H8  NYR 25 
NYR H9  H9  H  0 1 N N N N N N 4.644  2.764  19.135 -3.703 2.916  0.904  H9  NYR 26 
NYR H10 H10 H  0 1 N N N N N N 4.556  1.481  20.389 -3.488 1.957  2.388  H10 NYR 27 
NYR H11 H11 H  0 1 N N N N N N 5.918  2.651  20.395 -2.184 2.029  1.178  H11 NYR 28 
NYR H12 H12 H  0 1 N N N N N N 8.258  -1.024 17.974 -4.001 -1.525 -1.666 H12 NYR 29 
# 
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 
NYR N1  N   SING Y N 1  
NYR N1  C2  SING Y N 2  
NYR N   C1  DOUB Y N 3  
NYR C2  C3  DOUB Y N 4  
NYR C1  C3  SING Y N 5  
NYR C1  C   SING N N 6  
NYR C3  C4  SING N N 7  
NYR C4  C5  SING N N 8  
NYR O   C5  DOUB N N 9  
NYR C5  N2  SING N N 10 
NYR CL  C10 SING N N 11 
NYR N2  C6  SING N N 12 
NYR C11 C6  DOUB Y N 13 
NYR C11 C10 SING Y N 14 
NYR C6  C7  SING Y N 15 
NYR C10 C9  DOUB Y N 16 
NYR C7  C8  DOUB Y N 17 
NYR C9  C8  SING Y N 18 
NYR N1  H1  SING N N 19 
NYR C4  H2  SING N N 20 
NYR C4  H3  SING N N 21 
NYR C7  H4  SING N N 22 
NYR C8  H5  SING N N 23 
NYR C9  H6  SING N N 24 
NYR C11 H7  SING N N 25 
NYR N2  H8  SING N N 26 
NYR C   H9  SING N N 27 
NYR C   H10 SING N N 28 
NYR C   H11 SING N N 29 
NYR C2  H12 SING N N 30 
# 
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 
NYR SMILES           ACDLabs              12.01 "O=C(Cc1c[NH]nc1C)Nc1cccc(Cl)c1"                                                                            
NYR InChI            InChI                1.06  "InChI=1S/C12H12ClN3O/c1-8-9(7-14-16-8)5-12(17)15-11-4-2-3-10(13)6-11/h2-4,6-7H,5H2,1H3,(H,14,16)(H,15,17)" 
NYR InChIKey         InChI                1.06  BYGPKLOEYHRCEP-UHFFFAOYSA-N                                                                                 
NYR SMILES_CANONICAL CACTVS               3.385 "Cc1n[nH]cc1CC(=O)Nc2cccc(Cl)c2"                                                                            
NYR SMILES           CACTVS               3.385 "Cc1n[nH]cc1CC(=O)Nc2cccc(Cl)c2"                                                                            
NYR SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "Cc1c(c[nH]n1)CC(=O)Nc2cccc(c2)Cl"                                                                          
NYR SMILES           "OpenEye OEToolkits" 2.0.7 "Cc1c(c[nH]n1)CC(=O)Nc2cccc(c2)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 
NYR "SYSTEMATIC NAME" ACDLabs              12.01 "N-(3-chlorophenyl)-2-(3-methyl-1H-pyrazol-4-yl)acetamide"        
NYR "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "~{N}-(3-chlorophenyl)-2-(3-methyl-1~{H}-pyrazol-4-yl)ethanamide" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
NYR "Create component" 2023-08-16 RCSB 
NYR "Initial release"  2023-11-08 RCSB 
# 
