data_5LY
#

_chem_comp.id                                   5LY
_chem_comp.name                                 "1-[[(2~{R},4~{R})-2-[2-chloranyl-4-(4-chloranylphenoxy)phenyl]-4-methyl-1,3-dioxolan-2-yl]methyl]-1,2,4-triazole"
_chem_comp.type                                 NON-POLYMER
_chem_comp.pdbx_type                            HETAIN
_chem_comp.formula                              "C19 H17 Cl2 N3 O3"
_chem_comp.mon_nstd_parent_comp_id              ?
_chem_comp.pdbx_synonyms                        Difenoconazole
_chem_comp.pdbx_formal_charge                   0
_chem_comp.pdbx_initial_date                    2015-10-21
_chem_comp.pdbx_modified_date                   2021-03-01
_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                       406.263
_chem_comp.one_letter_code                      ?
_chem_comp.three_letter_code                    5LY
_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       5EAH
_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
5LY  C4   C1   C   0  1  Y  N  N  25.967  11.071  14.153   0.848   1.999   0.994  C4   5LY   1  
5LY  C5   C2   C   0  1  Y  N  N  25.803  11.943  13.090   1.676   0.933   1.319  C5   5LY   2  
5LY  C7   C3   C   0  1  Y  N  N  23.839  12.825  14.121  -0.102  -0.596   0.822  C7   5LY   3  
5LY  C13  C4   C   0  1  Y  N  N  29.737   9.465  11.095   6.015  -0.057  -0.762  C13  5LY   4  
5LY  C22  C5   C   0  1  N  N  N  20.940  10.601  16.255  -3.068  -1.798  -0.838  C22  5LY   5  
5LY  C25  C6   C   0  1  N  N  N  22.966  12.971  17.268  -3.033   1.547  -0.245  C25  5LY   6  
5LY  C23  C7   C   0  1  N  N  R  21.786  10.204  17.441  -3.941  -1.386   0.374  C23  5LY   7  
5LY  C14  C8   C   0  1  Y  N  N  29.855  10.825  10.922   6.303   0.449   0.493  C14  5LY   8  
5LY  C12  C9   C   0  1  Y  N  N  23.948  11.917  15.176  -0.924   0.468   0.495  C12  5LY   9  
5LY  C11  C10  C   0  1  Y  N  N  28.556   8.893  11.512   4.701  -0.154  -1.186  C11  5LY  10  
5LY  C9   C11  C   0  1  Y  N  N  27.585  11.079  11.637   3.962   0.761   0.903  C9   5LY  11  
5LY  C30  C12  C   0  1  Y  N  N  26.315  13.782  17.720  -6.128   0.528  -1.775  C30  5LY  12  
5LY  C32  C13  C   0  1  Y  N  N  25.071  12.303  18.477  -5.530   1.809  -0.140  C32  5LY  13  
5LY  C3   C14  C   0  1  Y  N  N  25.040  11.060  15.177  -0.450   1.763   0.585  C3   5LY  14  
5LY  C6   C15  C   0  1  Y  N  N  24.749  12.840  13.084   1.198  -0.366   1.232  C6   5LY  15  
5LY  O8   O1   O   0  1  N  N  N  26.556  11.980  11.912   2.954   1.163   1.722  O8   5LY  16  
5LY  C10  C16  C   0  1  Y  N  N  27.471   9.705  11.782   3.675   0.254  -0.356  C10  5LY  17  
5LY  C15  C17  C   0  1  N  N  R  22.930  11.780  16.256  -2.341   0.214   0.048  C15  5LY  18  
5LY  O16  O2   O   0  1  N  N  N  21.614  11.738  15.721  -2.335  -0.593  -1.137  O16  5LY  19  
5LY  O17  O3   O   0  1  N  N  N  23.104  10.571  16.984  -3.055  -0.484   1.081  O17  5LY  20  
5LY  C18  C18  C   0  1  Y  N  N  28.772  11.637  11.196   5.280   0.858   1.326  C18  5LY  21  
5LY  CL1  CL1  CL  0  0  N  N  N  31.121   8.451  10.811   7.303  -0.564  -1.809  CL1  5LY  22  
5LY  CL2  CL2  CL  0  0  N  N  N  22.568  14.002  14.071  -0.701  -2.222   0.708  CL2  5LY  23  
5LY  N28  N1   N   0  1  Y  N  N  24.357  13.094  17.683  -4.410   1.297  -0.679  N28  5LY  24  
5LY  N29  N2   N   0  1  Y  N  N  25.151  14.074  17.185  -4.823   0.467  -1.734  N29  5LY  25  
5LY  N31  N3   N   0  1  Y  N  N  26.324  12.698  18.526  -6.553   1.344  -0.811  N31  5LY  26  
5LY  C40  C19  C   0  1  N  N  N  21.783   8.727  17.727  -4.289  -2.601   1.237  C40  5LY  27  
5LY  H1   H1   H   0  1  N  N  N  26.815  10.403  14.181   1.217   3.011   1.066  H1   5LY  28  
5LY  H2   H2   H   0  1  N  N  N  19.920  10.863  16.572  -2.388  -2.605  -0.566  H2   5LY  29  
5LY  H3   H3   H   0  1  N  N  N  20.897   9.788  15.515  -3.694  -2.091  -1.681  H3   5LY  30  
5LY  H4   H4   H   0  1  N  N  N  22.627  13.898  16.782  -3.042   2.158   0.658  H4   5LY  31  
5LY  H5   H5   H   0  1  N  N  N  22.325  12.757  18.135  -2.494   2.071  -1.033  H5   5LY  32  
5LY  H6   H6   H   0  1  N  N  N  21.493  10.774  18.335  -4.844  -0.870   0.048  H6   5LY  33  
5LY  H7   H7   H   0  1  N  N  N  30.784  11.253  10.576   7.329   0.523   0.822  H7   5LY  34  
5LY  H8   H8   H   0  1  N  N  N  28.479   7.822  11.627   4.478  -0.549  -2.165  H8   5LY  35  
5LY  H9   H9   H   0  1  N  N  N  27.202  14.367  17.529  -6.759   0.006  -2.479  H9   5LY  36  
5LY  H10  H10  H   0  1  N  N  N  24.675  11.451  19.010  -5.578   2.491   0.696  H10  5LY  37  
5LY  H11  H11  H   0  1  N  N  N  25.168  10.369  15.997  -1.096   2.593   0.337  H11  5LY  38  
5LY  H12  H12  H   0  1  N  N  N  24.640  13.546  12.274   1.841  -1.196   1.484  H12  5LY  39  
5LY  H13  H13  H   0  1  N  N  N  26.537   9.270  12.105   2.650   0.178  -0.687  H13  5LY  40  
5LY  H14  H14  H   0  1  N  N  N  28.851  12.706  11.066   5.505   1.252   2.306  H14  5LY  41  
5LY  H15  H15  H   0  1  N  N  N  22.419   8.521  18.600  -3.371  -3.059   1.606  H15  5LY  42  
5LY  H16  H16  H   0  1  N  N  N  20.755   8.396  17.936  -4.902  -2.283   2.081  H16  5LY  43  
5LY  H17  H17  H   0  1  N  N  N  22.173   8.184  16.853  -4.841  -3.325   0.639  H17  5LY  44  
#   #
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
5LY  CL1  C13  SING  N  N   1  
5LY  C14  C13  DOUB  Y  N   2  
5LY  C14  C18  SING  Y  N   3  
5LY  C13  C11  SING  Y  N   4  
5LY  C18  C9   DOUB  Y  N   5  
5LY  C11  C10  DOUB  Y  N   6  
5LY  C9   C10  SING  Y  N   7  
5LY  C9   O8   SING  N  N   8  
5LY  O8   C5   SING  N  N   9  
5LY  C6   C5   DOUB  Y  N  10  
5LY  C6   C7   SING  Y  N  11  
5LY  C5   C4   SING  Y  N  12  
5LY  CL2  C7   SING  N  N  13  
5LY  C7   C12  DOUB  Y  N  14  
5LY  C4   C3   DOUB  Y  N  15  
5LY  C12  C3   SING  Y  N  16  
5LY  C12  C15  SING  N  N  17  
5LY  O16  C22  SING  N  N  18  
5LY  O16  C15  SING  N  N  19  
5LY  C22  C23  SING  N  N  20  
5LY  C15  O17  SING  N  N  21  
5LY  C15  C25  SING  N  N  22  
5LY  O17  C23  SING  N  N  23  
5LY  N29  N28  SING  Y  N  24  
5LY  N29  C30  DOUB  Y  N  25  
5LY  C25  N28  SING  N  N  26  
5LY  C23  C40  SING  N  N  27  
5LY  N28  C32  SING  Y  N  28  
5LY  C30  N31  SING  Y  N  29  
5LY  C32  N31  DOUB  Y  N  30  
5LY  C4   H1   SING  N  N  31  
5LY  C22  H2   SING  N  N  32  
5LY  C22  H3   SING  N  N  33  
5LY  C25  H4   SING  N  N  34  
5LY  C25  H5   SING  N  N  35  
5LY  C23  H6   SING  N  N  36  
5LY  C14  H7   SING  N  N  37  
5LY  C11  H8   SING  N  N  38  
5LY  C30  H9   SING  N  N  39  
5LY  C32  H10  SING  N  N  40  
5LY  C3   H11  SING  N  N  41  
5LY  C6   H12  SING  N  N  42  
5LY  C10  H13  SING  N  N  43  
5LY  C18  H14  SING  N  N  44  
5LY  C40  H15  SING  N  N  45  
5LY  C40  H16  SING  N  N  46  
5LY  C40  H17  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
5LY  InChI             InChI                 1.03   "InChI=1S/C19H17Cl2N3O3/c1-13-9-25-19(27-13,10-24-12-22-11-23-24)17-7-6-16(8-18(17)21)26-15-4-2-14(20)3-5-15/h2-8,11-13H,9-10H2,1H3/t13-,19+/m1/s1"  
5LY  InChIKey          InChI                 1.03   BQYJATMQXGBDHF-YJYMSZOUSA-N  
5LY  SMILES_CANONICAL  CACTVS                3.385  "C[C@@H]1CO[C@@](Cn2cncn2)(O1)c3ccc(Oc4ccc(Cl)cc4)cc3Cl"  
5LY  SMILES            CACTVS                3.385  "C[CH]1CO[C](Cn2cncn2)(O1)c3ccc(Oc4ccc(Cl)cc4)cc3Cl"  
5LY  SMILES_CANONICAL  "OpenEye OEToolkits"  2.0.4  "C[C@@H]1CO[C@](O1)(Cn2cncn2)c3ccc(cc3Cl)Oc4ccc(cc4)Cl"  
5LY  SMILES            "OpenEye OEToolkits"  2.0.4  "CC1COC(O1)(Cn2cncn2)c3ccc(cc3Cl)Oc4ccc(cc4)Cl"  
#
_pdbx_chem_comp_identifier.comp_id          5LY
_pdbx_chem_comp_identifier.type             "SYSTEMATIC NAME"
_pdbx_chem_comp_identifier.program          "OpenEye OEToolkits"
_pdbx_chem_comp_identifier.program_version  2.0.4
_pdbx_chem_comp_identifier.identifier       "1-[[(2~{R},4~{R})-2-[2-chloranyl-4-(4-chloranylphenoxy)phenyl]-4-methyl-1,3-dioxolan-2-yl]methyl]-1,2,4-triazole"
#   #
loop_
_pdbx_chem_comp_audit.comp_id
_pdbx_chem_comp_audit.action_type
_pdbx_chem_comp_audit.date
_pdbx_chem_comp_audit.processing_site
5LY  "Create component"  2015-10-21  RCSB  
5LY  "Initial release"   2016-02-10  RCSB  
5LY  "Modify synonyms"   2021-03-01  PDBE  
#
_pdbx_chem_comp_synonyms.ordinal     1
_pdbx_chem_comp_synonyms.comp_id     5LY
_pdbx_chem_comp_synonyms.name        Difenoconazole
_pdbx_chem_comp_synonyms.provenance  ?
_pdbx_chem_comp_synonyms.type        ?
##
