data_A1D6K
# 
_chem_comp.id                                    A1D6K 
_chem_comp.name                                  "methyl ~{N}-[2-[[1-(4-chlorophenyl)pyrazol-3-yl]oxymethyl]phenyl]-~{N}-methoxy-carbamate" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C19 H18 Cl N3 O4" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         Pyraclostrobin 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2024-03-04 
_chem_comp.pdbx_modified_date                    2024-12-20 
_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                        387.817 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1D6K 
_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        8YHQ 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  PDBC 
_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 
A1D6K N1  N1  N  0 1 N N N N N N 113.873 134.446 102.169 -3.415 -1.211 -0.369 N1  A1D6K 1  
A1D6K N3  N2  N  0 1 Y N N N N N 112.074 138.249 106.975 2.482  1.618  0.162  N3  A1D6K 2  
A1D6K C4  C1  C  0 1 Y N N N N N 112.326 134.055 100.379 -5.332 0.256  -0.282 C4  A1D6K 3  
A1D6K C5  C2  C  0 1 Y N N N N N 111.029 134.345 99.645  -5.863 1.526  -0.171 C5  A1D6K 4  
A1D6K C6  C3  C  0 1 Y N N N N N 110.205 135.252 100.101 -5.024 2.618  -0.042 C6  A1D6K 5  
A1D6K C7  C4  C  0 1 Y N N N N N 110.547 136.018 101.365 -3.653 2.442  -0.024 C7  A1D6K 6  
A1D6K C8  C5  C  0 1 Y N N N N N 111.668 135.770 102.002 -3.116 1.175  -0.134 C8  A1D6K 7  
A1D6K C10 C6  C  0 1 Y N N N N N 111.185 137.078 105.392 0.374  2.240  0.200  C10 A1D6K 8  
A1D6K C13 C7  C  0 1 Y N N N N N 113.089 138.953 107.736 3.618  0.805  0.053  C13 A1D6K 9  
A1D6K C15 C8  C  0 1 Y N N N N N 113.704 140.173 109.784 4.601  -1.353 -0.305 C15 A1D6K 10 
A1D6K C17 C9  C  0 1 Y N N N N N 115.381 139.805 108.036 6.002  0.553  0.086  C17 A1D6K 11 
A1D6K C1  C10 C  0 1 N N N N N N 115.293 131.998 104.519 -2.647 -3.986 1.855  C1  A1D6K 12 
A1D6K C11 C11 C  0 1 Y N N N N N 110.821 138.167 107.381 2.475  2.954  0.405  C11 A1D6K 13 
A1D6K C12 C12 C  0 1 Y N N N N N 110.159 137.432 106.430 1.186  3.361  0.433  C12 A1D6K 14 
A1D6K C14 C13 C  0 1 Y N N N N N 112.774 139.545 109.103 3.480  -0.554 -0.199 C14 A1D6K 15 
A1D6K C16 C14 C  0 1 Y N N N N N 115.107 140.315 109.213 5.862  -0.801 -0.160 C16 A1D6K 16 
A1D6K C18 C15 C  0 1 Y N N N N N 114.300 139.075 107.249 4.884  1.357  0.193  C18 A1D6K 17 
A1D6K C19 C16 C  0 1 N N N N N N 115.652 135.280 100.850 -4.054 -2.301 -2.393 C19 A1D6K 18 
A1D6K C2  C17 C  0 1 N N N N N N 114.017 133.284 103.020 -3.281 -1.978 0.731  C2  A1D6K 19 
A1D6K C3  C18 C  0 1 Y N N N N N 112.628 134.711 101.472 -3.955 0.076  -0.263 C3  A1D6K 20 
A1D6K C9  C19 C  0 1 N N N N N N 111.989 136.547 103.271 -1.621 0.984  -0.114 C9  A1D6K 21 
A1D6K N2  N3  N  0 1 Y N N N N N 112.378 137.646 105.834 1.152  1.197  0.032  N2  A1D6K 22 
A1D6K O1  O1  O  0 1 N N N N N N 115.281 132.964 103.515 -2.761 -3.216 0.629  O1  A1D6K 23 
A1D6K O2  O2  O  0 1 N N N N N N 113.078 132.627 103.293 -3.630 -1.553 1.814  O2  A1D6K 24 
A1D6K O3  O3  O  0 1 N N N N N N 110.996 136.332 104.227 -0.985 2.237  0.148  O3  A1D6K 25 
A1D6K O4  O4  O  0 1 N N N N N N 114.943 135.354 102.054 -3.003 -1.704 -1.631 O4  A1D6K 26 
A1D6K CL1 CL1 CL 0 0 N N N N N N 116.374 141.168 110.135 7.269  -1.810 -0.285 CL1 A1D6K 27 
A1D6K H1  H1  H  0 1 N N N N N N 113.003 133.304 99.998  -5.987 -0.598 -0.378 H1  A1D6K 28 
A1D6K H2  H2  H  0 1 N N N N N N 110.786 133.801 98.744  -6.933 1.667  -0.185 H2  A1D6K 29 
A1D6K H3  H3  H  0 1 N N N N N N 109.282 135.456 99.578  -5.442 3.611  0.043  H3  A1D6K 30 
A1D6K H4  H4  H  0 1 N N N N N N 109.867 136.768 101.741 -3.001 3.297  0.076  H4  A1D6K 31 
A1D6K H5  H5  H  0 1 N N N N N N 113.472 140.590 110.753 4.494  -2.409 -0.502 H5  A1D6K 32 
A1D6K H6  H6  H  0 1 N N N N N N 116.375 139.903 107.624 6.987  0.982  0.199  H6  A1D6K 33 
A1D6K H7  H7  H  0 1 N N N N N N 116.329 131.816 104.841 -2.005 -3.455 2.559  H7  A1D6K 34 
A1D6K H8  H8  H  0 1 N N N N N N 114.700 132.352 105.375 -3.636 -4.119 2.294  H8  A1D6K 35 
A1D6K H9  H9  H  0 1 N N N N N N 114.860 131.063 104.134 -2.214 -4.961 1.632  H9  A1D6K 36 
A1D6K H10 H10 H  0 1 N N N N N N 110.401 138.593 108.280 3.344  3.579  0.550  H10 A1D6K 37 
A1D6K H11 H11 H  0 1 N N N N N N 109.113 137.163 106.428 0.841  4.369  0.608  H11 A1D6K 38 
A1D6K H12 H12 H  0 1 N N N N N N 111.780 139.448 109.514 2.496  -0.985 -0.312 H12 A1D6K 39 
A1D6K H13 H13 H  0 1 N N N N N N 114.533 138.655 106.282 4.995  2.414  0.384  H13 A1D6K 40 
A1D6K H14 H14 H  0 1 N N N N N N 116.463 136.023 100.855 -3.677 -2.574 -3.379 H14 A1D6K 41 
A1D6K H15 H15 H  0 1 N N N N N N 116.079 134.273 100.737 -4.413 -3.193 -1.881 H15 A1D6K 42 
A1D6K H16 H16 H  0 1 N N N N N N 114.971 135.486 100.011 -4.873 -1.590 -2.502 H16 A1D6K 43 
A1D6K H17 H17 H  0 1 N N N N N N 112.957 136.210 103.669 -1.356 0.272  0.668  H17 A1D6K 44 
A1D6K H18 H18 H  0 1 N N N N N N 112.043 137.620 103.037 -1.291 0.603  -1.080 H18 A1D6K 45 
# 
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 
A1D6K C5  C6  DOUB Y N 1  
A1D6K C5  C4  SING Y N 2  
A1D6K C6  C7  SING Y N 3  
A1D6K C4  C3  DOUB Y N 4  
A1D6K C19 O4  SING N N 5  
A1D6K C7  C8  DOUB Y N 6  
A1D6K C3  C8  SING Y N 7  
A1D6K C3  N1  SING N N 8  
A1D6K C8  C9  SING N N 9  
A1D6K O4  N1  SING N N 10 
A1D6K N1  C2  SING N N 11 
A1D6K C2  O2  DOUB N N 12 
A1D6K C2  O1  SING N N 13 
A1D6K C9  O3  SING N N 14 
A1D6K O1  C1  SING N N 15 
A1D6K O3  C10 SING N N 16 
A1D6K C10 N2  DOUB Y N 17 
A1D6K C10 C12 SING Y N 18 
A1D6K N2  N3  SING Y N 19 
A1D6K C12 C11 DOUB Y N 20 
A1D6K N3  C11 SING Y N 21 
A1D6K N3  C13 SING N N 22 
A1D6K C18 C13 DOUB Y N 23 
A1D6K C18 C17 SING Y N 24 
A1D6K C13 C14 SING Y N 25 
A1D6K C17 C16 DOUB Y N 26 
A1D6K C14 C15 DOUB Y N 27 
A1D6K C16 C15 SING Y N 28 
A1D6K C16 CL1 SING N N 29 
A1D6K C4  H1  SING N N 30 
A1D6K C5  H2  SING N N 31 
A1D6K C6  H3  SING N N 32 
A1D6K C7  H4  SING N N 33 
A1D6K C15 H5  SING N N 34 
A1D6K C17 H6  SING N N 35 
A1D6K C1  H7  SING N N 36 
A1D6K C1  H8  SING N N 37 
A1D6K C1  H9  SING N N 38 
A1D6K C11 H10 SING N N 39 
A1D6K C12 H11 SING N N 40 
A1D6K C14 H12 SING N N 41 
A1D6K C18 H13 SING N N 42 
A1D6K C19 H14 SING N N 43 
A1D6K C19 H15 SING N N 44 
A1D6K C19 H16 SING N N 45 
A1D6K C9  H17 SING N N 46 
A1D6K C9  H18 SING N N 47 
# 
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 
A1D6K InChI            InChI                1.06  "InChI=1S/C19H18ClN3O4/c1-25-19(24)23(26-2)17-6-4-3-5-14(17)13-27-18-11-12-22(21-18)16-9-7-15(20)8-10-16/h3-12H,13H2,1-2H3" 
A1D6K InChIKey         InChI                1.06  HZRSNVGNWUDEFX-UHFFFAOYSA-N                                                                                                 
A1D6K SMILES_CANONICAL CACTVS               3.385 "CON(C(=O)OC)c1ccccc1COc2ccn(n2)c3ccc(Cl)cc3"                                                                               
A1D6K SMILES           CACTVS               3.385 "CON(C(=O)OC)c1ccccc1COc2ccn(n2)c3ccc(Cl)cc3"                                                                               
A1D6K SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "COC(=O)N(c1ccccc1COc2ccn(n2)c3ccc(cc3)Cl)OC"                                                                               
A1D6K SMILES           "OpenEye OEToolkits" 2.0.7 "COC(=O)N(c1ccccc1COc2ccn(n2)c3ccc(cc3)Cl)OC"                                                                               
# 
_pdbx_chem_comp_identifier.comp_id           A1D6K 
_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        "methyl ~{N}-[2-[[1-(4-chlorophenyl)pyrazol-3-yl]oxymethyl]phenyl]-~{N}-methoxy-carbamate" 
# 
_pdbx_chem_comp_synonyms.ordinal      1 
_pdbx_chem_comp_synonyms.comp_id      A1D6K 
_pdbx_chem_comp_synonyms.name         Pyraclostrobin 
_pdbx_chem_comp_synonyms.provenance   PUBCHEM 
_pdbx_chem_comp_synonyms.type         ? 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
A1D6K "Create component" 2024-03-04 PDBC 
A1D6K "Initial release"  2024-12-25 RCSB 
# 
