data_A1L6Q
# 
_chem_comp.id                                    A1L6Q 
_chem_comp.name                                  "(2~{E})-2-[(4~{R})-4-(2-chlorophenyl)-1,3-dithiolan-2-ylidene]-2-imidazol-1-yl-ethanenitrile" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C14 H10 Cl N3 S2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         lanoconazole 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2024-12-07 
_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                        319.832 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1L6Q 
_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        9KW3 
_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 
A1L6Q C10 C1  C  0 1 N N N N N N 3.431  6.430 13.785 1.277  0.085  -0.408 C10 A1L6Q 1  
A1L6Q C11 C2  C  0 1 Y N N N N N -1.566 7.139 13.213 -3.783 -0.209 0.096  C11 A1L6Q 2  
A1L6Q C7  C3  C  0 1 N N R N N N 0.859  6.682 14.266 -1.424 -0.408 -0.721 C7  A1L6Q 3  
A1L6Q C8  C4  C  0 1 N N N N N N 1.418  8.059 13.920 -0.883 -1.573 0.068  C8  A1L6Q 4  
A1L6Q C9  C5  C  0 1 Y N N N N N -0.646 6.464 14.066 -2.489 0.281  0.093  C9  A1L6Q 5  
A1L6Q C12 C6  C  0 1 Y N N N N N -1.129 5.454 14.903 -2.173 1.402  0.837  C12 A1L6Q 6  
A1L6Q C13 C7  C  0 1 N N N N N N 4.685  6.046 13.515 2.538  0.641  -0.453 C13 A1L6Q 7  
A1L6Q C20 C8  C  0 1 Y N N N N N 7.530  7.857 14.621 5.286  -0.516 1.479  C20 A1L6Q 8  
A1L6Q C14 C9  C  0 1 Y N N N N N -2.907 6.748 13.232 -4.760 0.425  0.844  C14 A1L6Q 9  
A1L6Q C15 C10 C  0 1 Y N N N N N -2.469 5.080 14.909 -3.149 2.035  1.584  C15 A1L6Q 10 
A1L6Q C16 C11 C  0 1 Y N N N N N -3.362 5.736 14.069 -4.442 1.546  1.587  C16 A1L6Q 11 
A1L6Q C17 C12 C  0 1 Y N N N N N 6.390  7.143 14.934 4.351  0.421  1.226  C17 A1L6Q 12 
A1L6Q C19 C13 C  0 1 N N N N N N 4.727  4.739 12.926 2.745  1.892  -1.117 C19 A1L6Q 13 
A1L6Q C18 C14 C  0 1 Y N N N N N 6.681  7.298 12.765 4.139  -1.217 -0.210 C18 A1L6Q 14 
A1L6Q N4  N1  N  0 1 Y N N N N N 5.893  6.812 13.741 3.624  -0.024 0.155  N4  A1L6Q 15 
A1L6Q N5  N2  N  0 1 Y N N N N N 7.718  7.948 13.262 5.137  -1.503 0.584  N5  A1L6Q 16 
A1L6Q N6  N3  N  0 1 N N N N N N 4.690  3.682 12.455 2.910  2.885  -1.644 N6  A1L6Q 17 
A1L6Q S2  S1  S  0 1 N N N N N N 2.005  5.466 13.470 -0.153 0.795  -1.125 S2  A1L6Q 18 
A1L6Q S3  S2  S  0 1 N N N N N N 3.134  7.965 14.503 0.882  -1.434 0.366  S3  A1L6Q 19 
A1L6Q CL1 CL1 CL 0 0 N N N N N N -1.267 8.425 12.079 -4.182 -1.613 -0.843 CL1 A1L6Q 20 
A1L6Q H1  H1  H  0 1 N N N N N N 1.046  6.538 15.340 -1.872 -0.782 -1.642 H1  A1L6Q 21 
A1L6Q H2  H2  H  0 1 N N N N N N 1.379  8.240 12.836 -1.401 -1.622 1.025  H2  A1L6Q 22 
A1L6Q H3  H3  H  0 1 N N N N N N 0.866  8.853 14.445 -1.077 -2.493 -0.483 H3  A1L6Q 23 
A1L6Q H4  H4  H  0 1 N N N N N N -0.441 4.949 15.565 -1.162 1.784  0.834  H4  A1L6Q 24 
A1L6Q H5  H5  H  0 1 N N N N N N 8.193  8.291 15.355 6.028  -0.477 2.263  H5  A1L6Q 25 
A1L6Q H6  H6  H  0 1 N N N N N N -3.609 7.245 12.579 -5.770 0.043  0.847  H6  A1L6Q 26 
A1L6Q H7  H7  H  0 1 N N N N N N -2.812 4.289 15.559 -2.901 2.911  2.165  H7  A1L6Q 27 
A1L6Q H8  H8  H  0 1 N N N N N N -4.406 5.460 14.067 -5.205 2.041  2.171  H8  A1L6Q 28 
A1L6Q H9  H9  H  0 1 N N N N N N 5.995  6.909 15.911 4.203  1.345  1.766  H9  A1L6Q 29 
A1L6Q H10 H10 H  0 1 N N N N N N 6.490  7.173 11.709 3.789  -1.831 -1.027 H10 A1L6Q 30 
# 
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 
A1L6Q CL1 C11 SING N N 1  
A1L6Q N6  C19 TRIP N N 2  
A1L6Q C18 N5  DOUB Y N 3  
A1L6Q C18 N4  SING Y N 4  
A1L6Q C19 C13 SING N N 5  
A1L6Q C11 C14 DOUB Y N 6  
A1L6Q C11 C9  SING Y N 7  
A1L6Q C14 C16 SING Y N 8  
A1L6Q N5  C20 SING Y N 9  
A1L6Q S2  C10 SING N N 10 
A1L6Q S2  C7  SING N N 11 
A1L6Q C13 N4  SING N N 12 
A1L6Q C13 C10 DOUB N E 13 
A1L6Q N4  C17 SING Y N 14 
A1L6Q C10 S3  SING N N 15 
A1L6Q C8  C7  SING N N 16 
A1L6Q C8  S3  SING N N 17 
A1L6Q C9  C7  SING N N 18 
A1L6Q C9  C12 DOUB Y N 19 
A1L6Q C16 C15 DOUB Y N 20 
A1L6Q C20 C17 DOUB Y N 21 
A1L6Q C12 C15 SING Y N 22 
A1L6Q C7  H1  SING N N 23 
A1L6Q C8  H2  SING N N 24 
A1L6Q C8  H3  SING N N 25 
A1L6Q C12 H4  SING N N 26 
A1L6Q C20 H5  SING N N 27 
A1L6Q C14 H6  SING N N 28 
A1L6Q C15 H7  SING N N 29 
A1L6Q C16 H8  SING N N 30 
A1L6Q C17 H9  SING N N 31 
A1L6Q C18 H10 SING N N 32 
# 
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 
A1L6Q InChI            InChI                1.06  "InChI=1S/C14H10ClN3S2/c15-11-4-2-1-3-10(11)13-8-19-14(20-13)12(7-16)18-6-5-17-9-18/h1-6,9,13H,8H2/b14-12+/t13-/m0/s1" 
A1L6Q InChIKey         InChI                1.06  ZRTQSJFIDWNVJW-REQDGWNSSA-N                                                                                            
A1L6Q SMILES_CANONICAL CACTVS               3.385 "Clc1ccccc1[C@@H]2CSC(/S2)=C(/C#N)n3ccnc3"                                                                             
A1L6Q SMILES           CACTVS               3.385 "Clc1ccccc1[CH]2CSC(S2)=C(C#N)n3ccnc3"                                                                                 
A1L6Q SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "c1ccc(c(c1)[C@@H]2CS/C(=C(/C#N)\n3ccnc3)/S2)Cl"                                                                       
A1L6Q SMILES           "OpenEye OEToolkits" 2.0.7 "c1ccc(c(c1)C2CSC(=C(C#N)n3ccnc3)S2)Cl"                                                                                
# 
_pdbx_chem_comp_identifier.comp_id           A1L6Q 
_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        "(2~{E})-2-[(4~{R})-4-(2-chlorophenyl)-1,3-dithiolan-2-ylidene]-2-imidazol-1-yl-ethanenitrile" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
A1L6Q "Create component" 2024-12-07 PDBJ 
A1L6Q "Initial release"  2025-05-21 RCSB 
# 
_pdbx_chem_comp_synonyms.ordinal      1 
_pdbx_chem_comp_synonyms.comp_id      A1L6Q 
_pdbx_chem_comp_synonyms.name         lanoconazole 
_pdbx_chem_comp_synonyms.provenance   AUTHOR 
_pdbx_chem_comp_synonyms.type         ? 
# 
