data_IJ5
# 
_chem_comp.id                                    IJ5 
_chem_comp.name                                  "(2~{R})-2-(2-chlorophenyl)-2-oxidanyl-ethanenitrile" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C8 H6 Cl N O" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         "(R)-2-chloromandelonitrile" 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2022-07-04 
_chem_comp.pdbx_modified_date                    2024-01-19 
_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                        167.592 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     IJ5 
_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        7YCT 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  PDBJ 
# 
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_backbone_atom_flag 
_chem_comp_atom.pdbx_n_terminal_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 
IJ5 N1  N1  N  0 1 N N N N N N -10.913 50.301 -3.289 -2.800 -0.091 -1.584 N1  IJ5 1  
IJ5 C1  C1  C  0 1 N N N N N N -11.191 51.084 -2.467 -2.190 0.090  -0.642 C1  IJ5 2  
IJ5 C2  C2  C  0 1 N N R N N N -11.364 51.916 -1.189 -1.401 0.325  0.578  C2  IJ5 3  
IJ5 O1  O1  O  0 1 N N N N N N -12.469 51.334 -0.449 -1.857 1.518  1.218  O1  IJ5 4  
IJ5 C3  C3  C  0 1 Y N N N N N -11.226 53.428 -1.462 0.054  0.475  0.214  C3  IJ5 5  
IJ5 C4  C4  C  0 1 Y N N N N N -12.345 54.176 -1.855 0.593  1.734  0.026  C4  IJ5 6  
IJ5 C5  C5  C  0 1 Y N N N N N -12.281 55.530 -2.140 1.929  1.872  -0.303 C5  IJ5 7  
IJ5 C6  C6  C  0 1 Y N N N N N -11.080 56.204 -2.067 2.726  0.752  -0.444 C6  IJ5 8  
IJ5 C7  C7  C  0 1 Y N N N N N -9.941  55.526 -1.713 2.188  -0.508 -0.256 C7  IJ5 9  
IJ5 C8  C8  C  0 1 Y N N N N N -10.016 54.170 -1.433 0.851  -0.647 0.073  C8  IJ5 10 
IJ5 CL1 CL1 CL 0 0 N N N N N N -8.494  53.444 -1.079 0.177  -2.228 0.316  CL1 IJ5 11 
IJ5 H1  H1  H  0 1 N N N N N N -10.471 51.674 -0.594 -1.520 -0.520 1.256  H1  IJ5 12 
IJ5 H2  H2  H  0 1 N N N N N N -12.607 51.825 0.353  -1.781 2.312  0.672  H2  IJ5 13 
IJ5 H3  H3  H  0 1 N N N N N N -13.298 53.675 -1.939 -0.030 2.610  0.135  H3  IJ5 14 
IJ5 H4  H4  H  0 1 N N N N N N -13.178 56.062 -2.421 2.349  2.856  -0.449 H4  IJ5 15 
IJ5 H5  H5  H  0 1 N N N N N N -11.036 57.260 -2.287 3.769  0.860  -0.701 H5  IJ5 16 
IJ5 H6  H6  H  0 1 N N N N N N -8.995  56.044 -1.653 2.810  -1.383 -0.367 H6  IJ5 17 
# 
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 
IJ5 N1 C1  TRIP N N 1  
IJ5 C1 C2  SING N N 2  
IJ5 C5 C6  DOUB Y N 3  
IJ5 C5 C4  SING Y N 4  
IJ5 C6 C7  SING Y N 5  
IJ5 C4 C3  DOUB Y N 6  
IJ5 C7 C8  DOUB Y N 7  
IJ5 C3 C8  SING Y N 8  
IJ5 C3 C2  SING N N 9  
IJ5 C8 CL1 SING N N 10 
IJ5 C2 O1  SING N N 11 
IJ5 C2 H1  SING N N 12 
IJ5 O1 H2  SING N N 13 
IJ5 C4 H3  SING N N 14 
IJ5 C5 H4  SING N N 15 
IJ5 C6 H5  SING N N 16 
IJ5 C7 H6  SING N N 17 
# 
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 
IJ5 InChI            InChI                1.06  "InChI=1S/C8H6ClNO/c9-7-4-2-1-3-6(7)8(11)5-10/h1-4,8,11H/t8-/m0/s1" 
IJ5 InChIKey         InChI                1.06  ZECLJEYAWRQVIB-QMMMGPOBSA-N                                         
IJ5 SMILES_CANONICAL CACTVS               3.385 "O[C@@H](C#N)c1ccccc1Cl"                                            
IJ5 SMILES           CACTVS               3.385 "O[CH](C#N)c1ccccc1Cl"                                              
IJ5 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "c1ccc(c(c1)[C@H](C#N)O)Cl"                                         
IJ5 SMILES           "OpenEye OEToolkits" 2.0.7 "c1ccc(c(c1)C(C#N)O)Cl"                                             
# 
_pdbx_chem_comp_identifier.comp_id           IJ5 
_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~{R})-2-(2-chlorophenyl)-2-oxidanyl-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 
IJ5 "Create component" 2022-07-04 PDBJ 
IJ5 "Initial release"  2024-01-24 RCSB 
# 
_pdbx_chem_comp_synonyms.ordinal      1 
_pdbx_chem_comp_synonyms.comp_id      IJ5 
_pdbx_chem_comp_synonyms.name         "(R)-2-chloromandelonitrile" 
_pdbx_chem_comp_synonyms.provenance   AUTHOR 
_pdbx_chem_comp_synonyms.type         ? 
# 
