data_A1D7F
# 
_chem_comp.id                                    A1D7F 
_chem_comp.name                                  "5-[(2~{S},7~{R})-7-chloranyl-2-methyl-octyl]benzene-1,3-diol" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C15 H23 Cl O2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2024-04-02 
_chem_comp.pdbx_modified_date                    2025-02-21 
_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                        270.795 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1D7F 
_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        8YW7 
_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 
A1D7F C10  C1  C  0 1 N N S N N N -4.816 -14.423 17.620 0.523  -0.024 -0.156 C10  A1D7F 1  
A1D7F C13  C2  C  0 1 N N N N N N -5.950 -13.494 19.727 -1.913 -0.331 0.306  C13  A1D7F 2  
A1D7F C15  C3  C  0 1 N N N N N N -5.218 -11.968 21.629 -4.350 -0.637 0.768  C15  A1D7F 3  
A1D7F C17  C4  C  0 1 N N N N N N -5.209 -9.467  21.470 -6.772 -1.066 1.206  C17  A1D7F 4  
A1D7F C01  C5  C  0 1 Y N N N N N -4.868 -13.212 14.442 3.578  -1.191 -0.531 C01  A1D7F 5  
A1D7F C02  C6  C  0 1 Y N N N N N -4.992 -13.428 13.084 4.847  -1.271 0.025  C02  A1D7F 6  
A1D7F C03  C7  C  0 1 Y N N N N N -6.120 -14.121 12.612 5.485  -0.120 0.460  C03  A1D7F 7  
A1D7F C04  C8  C  0 1 Y N N N N N -7.095 -14.578 13.515 4.854  1.109  0.337  C04  A1D7F 8  
A1D7F C05  C9  C  0 1 Y N N N N N -6.931 -14.351 14.880 3.585  1.183  -0.221 C05  A1D7F 9  
A1D7F C06  C10 C  0 1 Y N N N N N -5.812 -13.668 15.342 2.951  0.034  -0.653 C06  A1D7F 10 
A1D7F C09  C11 C  0 1 N N N N N N -5.583 -13.364 16.825 1.574  0.117  -1.258 C09  A1D7F 11 
A1D7F C11  C12 C  0 1 N N N N N N -4.643 -13.935 19.065 -0.872 -0.065 -0.783 C11  A1D7F 12 
A1D7F C12  C13 C  0 1 N N N N N N -3.447 -14.763 17.005 0.619  1.169  0.797  C12  A1D7F 13 
A1D7F C14  C14 C  0 1 N N N N N N -5.907 -12.063 20.266 -3.308 -0.371 -0.321 C14  A1D7F 14 
A1D7F C16  C15 C  0 1 N N R N N N -4.372 -10.703 21.776 -5.745 -0.678 0.141  C16  A1D7F 15 
A1D7F O07  O1  O  0 1 N N N N N N -3.946 -12.917 12.278 5.463  -2.476 0.145  O07  A1D7F 16 
A1D7F O08  O2  O  0 1 N N N N N N -8.251 -15.267 13.083 5.477  2.239  0.763  O08  A1D7F 17 
A1D7F CL21 CL1 CL 0 0 N N N N N N -3.746 -10.537 23.434 -6.153 0.948  -0.522 CL21 A1D7F 18 
A1D7F H1   H1  H  0 1 N N N N N N -5.420 -15.342 17.639 0.699  -0.946 0.398  H1   A1D7F 19 
A1D7F H2   H2  H  0 1 N N N N N N -6.758 -13.562 18.983 -1.702 -1.287 0.785  H2   A1D7F 20 
A1D7F H3   H3  H  0 1 N N N N N N -6.164 -14.175 20.564 -1.872 0.465  1.050  H3   A1D7F 21 
A1D7F H4   H4  H  0 1 N N N N N N -5.989 -11.969 22.414 -4.139 -1.593 1.247  H4   A1D7F 22 
A1D7F H5   H5  H  0 1 N N N N N N -4.565 -12.844 21.755 -4.309 0.159  1.512  H5   A1D7F 23 
A1D7F H6   H6  H  0 1 N N N N N N -4.587 -8.566  21.580 -6.756 -0.331 2.011  H6   A1D7F 24 
A1D7F H7   H7  H  0 1 N N N N N N -5.588 -9.527  20.439 -7.766 -1.095 0.759  H7   A1D7F 25 
A1D7F H8   H8  H  0 1 N N N N N N -6.056 -9.415  22.170 -6.525 -2.049 1.607  H8   A1D7F 26 
A1D7F H9   H9  H  0 1 N N N N N N -4.009 -12.671 14.811 3.083  -2.088 -0.874 H9   A1D7F 27 
A1D7F H10  H10 H  0 1 N N N N N N -6.238 -14.303 11.554 6.472  -0.179 0.894  H10  A1D7F 28 
A1D7F H11  H11 H  0 1 N N N N N N -7.674 -14.706 15.579 3.093  2.139  -0.317 H11  A1D7F 29 
A1D7F H12  H12 H  0 1 N N N N N N -5.020 -12.421 16.892 1.447  -0.685 -1.986 H12  A1D7F 30 
A1D7F H13  H13 H  0 1 N N N N N N -6.568 -13.237 17.298 1.453  1.080  -1.755 H13  A1D7F 31 
A1D7F H14  H14 H  0 1 N N N N N N -4.212 -14.755 19.659 -1.083 0.892  -1.262 H14  A1D7F 32 
A1D7F H15  H15 H  0 1 N N N N N N -3.950 -13.081 19.062 -0.913 -0.860 -1.527 H15  A1D7F 33 
A1D7F H16  H16 H  0 1 N N N N N N -2.948 -15.526 17.620 -0.130 1.069  1.582  H16  A1D7F 34 
A1D7F H17  H17 H  0 1 N N N N N N -3.589 -15.149 15.985 1.613  1.198  1.244  H17  A1D7F 35 
A1D7F H18  H18 H  0 1 N N N N N N -2.825 -13.856 16.970 0.443  2.091  0.243  H18  A1D7F 36 
A1D7F H19  H19 H  0 1 N N N N N N -5.359 -11.433 19.550 -3.520 0.585  -0.800 H19  A1D7F 37 
A1D7F H20  H20 H  0 1 N N N N N N -6.938 -11.693 20.366 -3.349 -1.167 -1.065 H20  A1D7F 38 
A1D7F H21  H21 H  0 1 N N N N N N -3.503 -10.749 21.103 -5.760 -1.413 -0.664 H21  A1D7F 39 
A1D7F H22  H22 H  0 1 N N N N N N -4.123 -13.115 11.366 5.999  -2.722 -0.621 H22  A1D7F 40 
A1D7F H23  H23 H  0 1 N N N N N N -8.786 -15.492 13.835 6.016  2.670  0.085  H23  A1D7F 41 
# 
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 
A1D7F C01 C02  DOUB Y N 1  
A1D7F C01 C06  SING Y N 2  
A1D7F C02 C03  SING Y N 3  
A1D7F C02 O07  SING N N 4  
A1D7F C03 C04  DOUB Y N 5  
A1D7F C04 C05  SING Y N 6  
A1D7F C04 O08  SING N N 7  
A1D7F C05 C06  DOUB Y N 8  
A1D7F C06 C09  SING N N 9  
A1D7F C09 C10  SING N N 10 
A1D7F C10 C11  SING N N 11 
A1D7F C10 C12  SING N N 12 
A1D7F C11 C13  SING N N 13 
A1D7F C13 C14  SING N N 14 
A1D7F C14 C15  SING N N 15 
A1D7F C15 C16  SING N N 16 
A1D7F C16 C17  SING N N 17 
A1D7F C16 CL21 SING N N 18 
A1D7F C10 H1   SING N N 19 
A1D7F C13 H2   SING N N 20 
A1D7F C13 H3   SING N N 21 
A1D7F C15 H4   SING N N 22 
A1D7F C15 H5   SING N N 23 
A1D7F C17 H6   SING N N 24 
A1D7F C17 H7   SING N N 25 
A1D7F C17 H8   SING N N 26 
A1D7F C01 H9   SING N N 27 
A1D7F C03 H10  SING N N 28 
A1D7F C05 H11  SING N N 29 
A1D7F C09 H12  SING N N 30 
A1D7F C09 H13  SING N N 31 
A1D7F C11 H14  SING N N 32 
A1D7F C11 H15  SING N N 33 
A1D7F C12 H16  SING N N 34 
A1D7F C12 H17  SING N N 35 
A1D7F C12 H18  SING N N 36 
A1D7F C14 H19  SING N N 37 
A1D7F C14 H20  SING N N 38 
A1D7F C16 H21  SING N N 39 
A1D7F O07 H22  SING N N 40 
A1D7F O08 H23  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 
A1D7F InChI            InChI                1.06  "InChI=1S/C15H23ClO2/c1-11(5-3-4-6-12(2)16)7-13-8-14(17)10-15(18)9-13/h8-12,17-18H,3-7H2,1-2H3/t11-,12+/m0/s1" 
A1D7F InChIKey         InChI                1.06  IDGYFUOTKOBQGZ-NWDGAFQWSA-N                                                                                    
A1D7F SMILES_CANONICAL CACTVS               3.385 "C[C@@H](Cl)CCCC[C@H](C)Cc1cc(O)cc(O)c1"                                                                       
A1D7F SMILES           CACTVS               3.385 "C[CH](Cl)CCCC[CH](C)Cc1cc(O)cc(O)c1"                                                                          
A1D7F SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "C[C@@H](CCCC[C@@H](C)Cl)Cc1cc(cc(c1)O)O"                                                                      
A1D7F SMILES           "OpenEye OEToolkits" 2.0.7 "CC(CCCCC(C)Cl)Cc1cc(cc(c1)O)O"                                                                                
# 
_pdbx_chem_comp_identifier.comp_id           A1D7F 
_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        "5-[(2~{S},7~{R})-7-chloranyl-2-methyl-octyl]benzene-1,3-diol" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
A1D7F "Create component" 2024-04-02 PDBC 
A1D7F "Initial release"  2025-02-26 RCSB 
# 
