data_A1L6X
# 
_chem_comp.id                                    A1L6X 
_chem_comp.name                                  "1-[(2S)-2-(2,4-dichlorophenyl)-2-[(2,4-dichlorophenyl)methoxy]ethyl]imidazole" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C18 H14 Cl4 N2 O" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         miconazole 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2024-12-10 
_chem_comp.pdbx_modified_date                    2025-05-16 
_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                        416.129 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1L6X 
_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        9KW4 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  PDBJ 
_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 
A1L6X C1  C1  C  0 1 Y N N N N N -0.413 7.935 13.536 2.280  -0.394 -0.254 C1  A1L6X 1  
A1L6X C2  C2  C  0 1 Y N N N N N -1.219 7.335 14.496 3.510  -0.045 -0.783 C2  A1L6X 2  
A1L6X C3  C3  C  0 1 Y N N N N N 6.251  7.749 12.611 -0.229 3.846  0.554  C3  A1L6X 3  
A1L6X C5  C4  C  0 1 Y N N N N N 2.713  6.382 15.003 -2.443 -0.176 0.067  C5  A1L6X 4  
A1L6X C6  C5  C  0 1 Y N N N N N 7.463  7.055 14.293 1.720  3.609  1.451  C6  A1L6X 5  
A1L6X C7  C6  C  0 1 Y N N N N N 6.246  6.402 14.321 1.015  2.503  1.755  C7  A1L6X 6  
A1L6X C8  C7  C  0 1 N N N N N N 1.046  8.236 13.817 1.094  0.515  -0.443 C8  A1L6X 7  
A1L6X C9  C8  C  0 1 Y N N N N N -2.291 8.000 12.027 3.227  -2.414 0.615  C9  A1L6X 8  
A1L6X C10 C9  C  0 1 Y N N N N N -0.955 8.272 12.303 2.139  -1.580 0.442  C10 A1L6X 9  
A1L6X C11 C10 C  0 1 Y N N N N N -3.096 7.398 12.982 4.458  -2.064 0.091  C11 A1L6X 10 
A1L6X C13 C11 C  0 1 Y N N N N N -2.557 7.065 14.217 4.599  -0.881 -0.611 C13 A1L6X 11 
A1L6X C14 C12 C  0 1 Y N N N N N 2.965  6.871 16.285 -3.618 0.239  -0.535 C14 A1L6X 12 
A1L6X C15 C13 C  0 1 Y N N N N N 2.524  6.153 17.384 -4.724 -0.591 -0.537 C15 A1L6X 13 
A1L6X C16 C14 C  0 1 Y N N N N N 1.838  4.960 17.229 -4.655 -1.836 0.062  C16 A1L6X 14 
A1L6X C17 C15 C  0 1 Y N N N N N 1.571  4.469 15.954 -3.480 -2.250 0.664  C17 A1L6X 15 
A1L6X C19 C16 C  0 1 N N N N N N 4.160  6.391 12.949 -1.329 1.697  1.251  C19 A1L6X 16 
A1L6X C20 C17 C  0 1 N N S N N N 3.132  7.137 13.798 -1.238 0.729  0.070  C20 A1L6X 17 
A1L6X C21 C18 C  0 1 Y N N N N N 2.008  5.185 14.842 -2.377 -1.417 0.671  C21 A1L6X 18 
A1L6X N1  N1  N  0 1 Y N N N N N 5.519  6.842 13.283 -0.221 2.653  1.186  N1  A1L6X 19 
A1L6X N19 N2  N  0 1 Y N N N N N 7.452  7.889 13.225 0.936  4.413  0.717  N19 A1L6X 20 
A1L6X O20 O1  O  0 1 N N N N N N 1.916  7.364 13.071 -0.052 -0.059 0.190  O20 A1L6X 21 
A1L6X CL2 CL1 CL 0 0 N N N N N N -4.820 7.059 12.618 5.825  -3.112 0.309  CL2 A1L6X 22 
A1L6X CL4 CL2 CL 0 0 N N N N N N 3.861  8.402 16.605 -3.704 1.802  -1.286 CL4 A1L6X 23 
A1L6X CL8 CL3 CL 0 0 N N N N N N 1.302  4.087 18.704 -6.043 -2.879 0.060  CL8 A1L6X 24 
A1L6X CL1 CL4 CL 0 0 N N N N N N -0.560 6.886 16.107 3.686  1.440  -1.664 CL1 A1L6X 25 
A1L6X H1  H1  H  0 1 N N N N N N 5.933  8.280 11.726 -1.059 4.261  0.002  H1  A1L6X 26 
A1L6X H2  H2  H  0 1 N N N N N N 8.274  6.925 14.994 2.738  3.814  1.747  H2  A1L6X 27 
A1L6X H3  H3  H  0 1 N N N N N N 5.935  5.668 15.049 1.359  1.660  2.335  H3  A1L6X 28 
A1L6X H4  H4  H  0 1 N N N N N N 1.239  8.100 14.891 1.306  1.487  0.003  H4  A1L6X 29 
A1L6X H5  H5  H  0 1 N N N N N N 1.257  9.278 13.535 0.897  0.640  -1.508 H5  A1L6X 30 
A1L6X H6  H6  H  0 1 N N N N N N -2.704 8.259 11.063 3.115  -3.340 1.160  H6  A1L6X 31 
A1L6X H7  H7  H  0 1 N N N N N N -0.337 8.747 11.555 1.178  -1.854 0.852  H7  A1L6X 32 
A1L6X H8  H8  H  0 1 N N N N N N -3.178 6.594 14.965 5.561  -0.607 -1.020 H8  A1L6X 33 
A1L6X H9  H9  H  0 1 N N N N N N 2.718  6.529 18.378 -5.642 -0.268 -1.007 H9  A1L6X 34 
A1L6X H10 H10 H  0 1 N N N N N N 1.031  3.542 15.828 -3.426 -3.222 1.131  H10 A1L6X 35 
A1L6X H11 H11 H  0 1 N N N N N N 3.963  6.588 11.885 -2.276 2.234  1.208  H11 A1L6X 36 
A1L6X H12 H12 H  0 1 N N N N N N 4.077  5.312 13.144 -1.272 1.137  2.185  H12 A1L6X 37 
A1L6X H13 H13 H  0 1 N N N N N N 3.566  8.099 14.108 -1.206 1.294  -0.861 H13 A1L6X 38 
A1L6X H14 H14 H  0 1 N N N N N N 1.801  4.813 13.849 -1.460 -1.741 1.140  H14 A1L6X 39 
# 
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 
A1L6X C9  C10 DOUB Y N 1  
A1L6X C9  C11 SING Y N 2  
A1L6X C10 C1  SING Y N 3  
A1L6X C3  N19 DOUB Y N 4  
A1L6X C3  N1  SING Y N 5  
A1L6X CL2 C11 SING N N 6  
A1L6X C19 N1  SING N N 7  
A1L6X C19 C20 SING N N 8  
A1L6X C11 C13 DOUB Y N 9  
A1L6X O20 C20 SING N N 10 
A1L6X O20 C8  SING N N 11 
A1L6X N19 C6  SING Y N 12 
A1L6X N1  C7  SING Y N 13 
A1L6X C1  C8  SING N N 14 
A1L6X C1  C2  DOUB Y N 15 
A1L6X C20 C5  SING N N 16 
A1L6X C13 C2  SING Y N 17 
A1L6X C6  C7  DOUB Y N 18 
A1L6X C2  CL1 SING N N 19 
A1L6X C21 C5  DOUB Y N 20 
A1L6X C21 C17 SING Y N 21 
A1L6X C5  C14 SING Y N 22 
A1L6X C17 C16 DOUB Y N 23 
A1L6X C14 CL4 SING N N 24 
A1L6X C14 C15 DOUB Y N 25 
A1L6X C16 C15 SING Y N 26 
A1L6X C16 CL8 SING N N 27 
A1L6X C3  H1  SING N N 28 
A1L6X C6  H2  SING N N 29 
A1L6X C7  H3  SING N N 30 
A1L6X C8  H4  SING N N 31 
A1L6X C8  H5  SING N N 32 
A1L6X C9  H6  SING N N 33 
A1L6X C10 H7  SING N N 34 
A1L6X C13 H8  SING N N 35 
A1L6X C15 H9  SING N N 36 
A1L6X C17 H10 SING N N 37 
A1L6X C19 H11 SING N N 38 
A1L6X C19 H12 SING N N 39 
A1L6X C20 H13 SING N N 40 
A1L6X C21 H14 SING N N 41 
# 
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 
A1L6X InChI            InChI                1.06  "InChI=1S/C18H14Cl4N2O/c19-13-2-1-12(16(21)7-13)10-25-18(9-24-6-5-23-11-24)15-4-3-14(20)8-17(15)22/h1-8,11,18H,9-10H2/t18-/m1/s1" 
A1L6X InChIKey         InChI                1.06  BYBLEWFAAKGYCD-GOSISDBHSA-N                                                                                                       
A1L6X SMILES_CANONICAL CACTVS               3.385 "Clc1ccc(CO[C@H](Cn2ccnc2)c3ccc(Cl)cc3Cl)c(Cl)c1"                                                                                 
A1L6X SMILES           CACTVS               3.385 "Clc1ccc(CO[CH](Cn2ccnc2)c3ccc(Cl)cc3Cl)c(Cl)c1"                                                                                  
A1L6X SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "c1cc(c(cc1Cl)Cl)CO[C@H](Cn2ccnc2)c3ccc(cc3Cl)Cl"                                                                                 
A1L6X SMILES           "OpenEye OEToolkits" 2.0.7 "c1cc(c(cc1Cl)Cl)COC(Cn2ccnc2)c3ccc(cc3Cl)Cl"                                                                                     
# 
_pdbx_chem_comp_identifier.comp_id           A1L6X 
_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        "1-[(2~{S})-2-(2,4-dichlorophenyl)-2-[(2,4-dichlorophenyl)methoxy]ethyl]imidazole" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
A1L6X "Create component" 2024-12-10 PDBJ 
A1L6X "Initial release"  2025-05-21 RCSB 
# 
_pdbx_chem_comp_synonyms.ordinal      1 
_pdbx_chem_comp_synonyms.comp_id      A1L6X 
_pdbx_chem_comp_synonyms.name         miconazole 
_pdbx_chem_comp_synonyms.provenance   AUTHOR 
_pdbx_chem_comp_synonyms.type         ? 
# 
