data_A1KDR
# 
_chem_comp.id                                    A1KDR 
_chem_comp.name                                  "(1~{R},2~{R})-2-chloranylcyclohexan-1-ol" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C6 H11 Cl O" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2026-07-13 
_chem_comp.pdbx_modified_date                    2026-07-17 
_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                        134.604 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1KDR 
_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        8AGS 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  PDBE 
_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 
A1KDR C1  C1  C  0 1 N N R N N N -11.514 4.223 14.207 -0.149 -0.955 0.275  C1  A1KDR 1  
A1KDR C2  C2  C  0 1 N N N N N N -10.298 4.771 13.429 -1.618 -1.118 -0.118 C2  A1KDR 2  
A1KDR C3  C3  C  0 1 N N N N N N -9.229  5.187 14.462 -2.412 0.100  0.358  C3  A1KDR 3  
A1KDR C4  C4  C  0 1 N N N N N N -9.813  6.436 15.200 -1.848 1.364  -0.293 C4  A1KDR 4  
A1KDR C5  C5  C  0 1 N N N N N N -10.923 5.854 16.076 -0.378 1.527  0.100  C5  A1KDR 5  
A1KDR C6  C6  C  0 1 N N R N N N -12.017 5.276 15.177 0.416  0.309  -0.376 C6  A1KDR 6  
A1KDR O   O1  O  0 1 N N N N N N -11.082 2.996 14.936 0.593  -2.092 -0.170 O   A1KDR 7  
A1KDR CL8 CL1 CL 0 0 N N N N N N -12.784 6.609 14.240 2.148  0.502  0.088  CL8 A1KDR 8  
A1KDR H1  H1  H  0 1 N N N N N N -12.313 3.971 13.494 -0.070 -0.871 1.359  H1  A1KDR 9  
A1KDR H2  H2  H  0 1 N N N N N N -9.895  3.991 12.766 -1.697 -1.202 -1.202 H2  A1KDR 10 
A1KDR H3  H3  H  0 1 N N N N N N -10.599 5.643 12.829 -2.021 -2.018 0.346  H3  A1KDR 11 
A1KDR H4  H4  H  0 1 N N N N N N -9.048  4.370 15.176 -3.459 -0.016 0.078  H4  A1KDR 12 
A1KDR H5  H5  H  0 1 N N N N N N -8.288  5.447 13.956 -2.334 0.184  1.442  H5  A1KDR 13 
A1KDR H6  H6  H  0 1 N N N N N N -9.043  6.924 15.816 -1.926 1.280  -1.377 H6  A1KDR 14 
A1KDR H7  H7  H  0 1 N N N N N N -10.221 7.161 14.481 -2.413 2.231  0.046  H7  A1KDR 15 
A1KDR H8  H8  H  0 1 N N N N N N -11.347 6.647 16.709 0.024  2.428  -0.364 H8  A1KDR 16 
A1KDR H9  H9  H  0 1 N N N N N N -10.511 5.058 16.713 -0.299 1.611  1.184  H9  A1KDR 17 
A1KDR H10 H10 H  0 1 N N N N N N -12.811 4.845 15.804 0.337  0.226  -1.460 H10 A1KDR 18 
A1KDR H11 H11 H  0 1 N N N N N N -11.817 2.641 15.423 0.289  -2.931 0.204  H11 A1KDR 19 
# 
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 
A1KDR C2  C1  SING N N 1  
A1KDR C2  C3  SING N N 2  
A1KDR C1  O   SING N N 3  
A1KDR C1  C6  SING N N 4  
A1KDR CL8 C6  SING N N 5  
A1KDR C3  C4  SING N N 6  
A1KDR C6  C5  SING N N 7  
A1KDR C4  C5  SING N N 8  
A1KDR C1  H1  SING N N 9  
A1KDR C2  H2  SING N N 10 
A1KDR C2  H3  SING N N 11 
A1KDR C3  H4  SING N N 12 
A1KDR C3  H5  SING N N 13 
A1KDR C4  H6  SING N N 14 
A1KDR C4  H7  SING N N 15 
A1KDR C5  H8  SING N N 16 
A1KDR C5  H9  SING N N 17 
A1KDR C6  H10 SING N N 18 
A1KDR O   H11 SING N N 19 
# 
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 
A1KDR InChI            InChI                1.06  "InChI=1S/C6H11ClO/c7-5-3-1-2-4-6(5)8/h5-6,8H,1-4H2/t5-,6-/m1/s1" 
A1KDR InChIKey         InChI                1.06  NYEWDMNOXFGGDX-PHDIDXHHSA-N                                       
A1KDR SMILES_CANONICAL CACTVS               3.385 "O[C@@H]1CCCC[C@H]1Cl"                                            
A1KDR SMILES           CACTVS               3.385 "O[CH]1CCCC[CH]1Cl"                                               
A1KDR SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "C1CC[C@H]([C@@H](C1)O)Cl"                                        
A1KDR SMILES           "OpenEye OEToolkits" 2.0.7 "C1CCC(C(C1)O)Cl"                                                 
# 
_pdbx_chem_comp_identifier.comp_id           A1KDR 
_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~{R},2~{R})-2-chloranylcyclohexan-1-ol" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
A1KDR "Create component" 2026-07-13 PDBE 
A1KDR "Initial release"  2026-07-22 RCSB 
# 
