data_I1D
# 
_chem_comp.id                                    I1D 
_chem_comp.name                                  "(2~{R})-3-(2-chloranyl-4-oxidanyl-phenyl)-2-(4-hydroxyphenyl)propanenitrile" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C15 H12 Cl N O2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2022-05-30 
_chem_comp.pdbx_modified_date                    2022-07-15 
_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                        273.714 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     I1D 
_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        7XVZ 
_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.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 
I1D C4  C1  C  0 1 Y N N -5.152 -8.288 -38.253 1.610  -0.629 -0.470 C4  I1D 1  
I1D C14 C2  C  0 1 Y N N -1.235 -8.262 -42.618 -4.021 0.584  -0.836 C14 I1D 2  
I1D C5  C3  C  0 1 Y N N -5.395 -7.704 -37.012 2.213  -1.870 -0.382 C5  I1D 3  
I1D C6  C4  C  0 1 Y N N -6.680 -7.590 -36.518 3.568  -1.965 -0.129 C6  I1D 4  
I1D C11 C5  C  0 1 Y N N -0.908 -7.342 -40.022 -2.905 -1.223 0.940  C11 I1D 5  
I1D C7  C6  C  0 1 Y N N -7.744 -8.046 -37.281 4.324  -0.813 0.037  C7  I1D 6  
I1D C8  C7  C  0 1 Y N N -7.528 -8.618 -38.530 3.717  0.431  -0.051 C8  I1D 7  
I1D C9  C8  C  0 1 Y N N -6.233 -8.713 -39.013 2.361  0.521  -0.304 C9  I1D 8  
I1D C10 C9  C  0 1 Y N N -2.198 -7.519 -40.524 -2.104 -0.300 0.294  C10 I1D 9  
I1D C12 C10 C  0 1 Y N N 0.207  -7.607 -40.803 -4.266 -1.246 0.700  C12 I1D 10 
I1D C13 C11 C  0 1 Y N N 0.038  -8.052 -42.103 -4.828 -0.341 -0.189 C13 I1D 11 
I1D N1  N1  N  0 1 N N N -3.130 -5.117 -38.138 0.058  2.050  1.516  N1  I1D 12 
I1D C3  C12 C  0 1 N N N -3.767 -8.407 -38.826 0.133  -0.529 -0.752 C3  I1D 13 
I1D C1  C13 C  0 1 N N N -3.234 -6.031 -38.816 -0.237 1.036  1.098  C1  I1D 14 
I1D C2  C14 C  0 1 N N R -3.423 -7.223 -39.672 -0.620 -0.278 0.556  C2  I1D 15 
I1D O1  O1  O  0 1 N N N -9.010 -7.916 -36.762 5.657  -0.905 0.287  O1  I1D 16 
I1D CL1 CL1 CL 0 0 N N N -5.967 -9.457 -40.584 1.601  2.078  -0.416 CL1 I1D 17 
I1D O2  O2  O  0 1 N N N 1.134  -8.298 -42.861 -6.166 -0.361 -0.426 O2  I1D 18 
I1D C15 C15 C  0 1 Y N N -2.338 -7.976 -41.831 -2.662 0.603  -0.592 C15 I1D 19 
I1D H1  H1  H  0 1 N N N -1.363 -8.644 -43.620 -4.456 1.286  -1.532 H1  I1D 20 
I1D H2  H2  H  0 1 N N N -4.566 -7.335 -36.427 1.625  -2.766 -0.512 H2  I1D 21 
I1D H3  H3  H  0 1 N N N -6.854 -7.150 -35.547 4.038  -2.934 -0.060 H3  I1D 22 
I1D H4  H4  H  0 1 N N N -0.776 -6.993 -39.009 -2.468 -1.927 1.632  H4  I1D 23 
I1D H5  H5  H  0 1 N N N -8.359 -8.983 -39.116 4.304  1.329  0.078  H5  I1D 24 
I1D H6  H6  H  0 1 N N N 1.199  -7.467 -40.400 -4.891 -1.967 1.205  H6  I1D 25 
I1D H7  H7  H  0 1 N N N -3.712 -9.316 -39.443 -0.051 0.295  -1.441 H7  I1D 26 
I1D H8  H8  H  0 1 N N N -3.043 -8.480 -38.001 -0.216 -1.461 -1.198 H8  I1D 27 
I1D H9  H9  H  0 1 N N N -4.267 -7.031 -40.351 -0.367 -1.056 1.277  H9  I1D 28 
I1D H10 H10 H  0 1 N N N -8.961 -7.506 -35.906 6.206  -0.913 -0.509 H10 I1D 29 
I1D H11 H11 H  0 1 N N N 1.917  -8.103 -42.359 -6.427 -0.939 -1.156 H11 I1D 30 
I1D H12 H12 H  0 1 N N N -3.328 -8.111 -42.240 -2.033 1.323  -1.096 H12 I1D 31 
# 
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 
I1D O2  C13 SING N N 1  
I1D C14 C13 DOUB Y N 2  
I1D C14 C15 SING Y N 3  
I1D C13 C12 SING Y N 4  
I1D C15 C10 DOUB Y N 5  
I1D C12 C11 DOUB Y N 6  
I1D CL1 C9  SING N N 7  
I1D C10 C11 SING Y N 8  
I1D C10 C2  SING N N 9  
I1D C2  C3  SING N N 10 
I1D C2  C1  SING N N 11 
I1D C9  C8  DOUB Y N 12 
I1D C9  C4  SING Y N 13 
I1D C3  C4  SING N N 14 
I1D C1  N1  TRIP N N 15 
I1D C8  C7  SING Y N 16 
I1D C4  C5  DOUB Y N 17 
I1D C7  O1  SING N N 18 
I1D C7  C6  DOUB Y N 19 
I1D C5  C6  SING Y N 20 
I1D C14 H1  SING N N 21 
I1D C5  H2  SING N N 22 
I1D C6  H3  SING N N 23 
I1D C11 H4  SING N N 24 
I1D C8  H5  SING N N 25 
I1D C12 H6  SING N N 26 
I1D C3  H7  SING N N 27 
I1D C3  H8  SING N N 28 
I1D C2  H9  SING N N 29 
I1D O1  H10 SING N N 30 
I1D O2  H11 SING N N 31 
I1D C15 H12 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 
I1D InChI            InChI                1.03  "InChI=1S/C15H12ClNO2/c16-15-8-14(19)6-3-11(15)7-12(9-17)10-1-4-13(18)5-2-10/h1-6,8,12,18-19H,7H2/t12-/m0/s1" 
I1D InChIKey         InChI                1.03  NDFNTIQEFMPFJY-LBPRGKRZSA-N                                                                                   
I1D SMILES_CANONICAL CACTVS               3.385 "Oc1ccc(cc1)[C@@H](Cc2ccc(O)cc2Cl)C#N"                                                                        
I1D SMILES           CACTVS               3.385 "Oc1ccc(cc1)[CH](Cc2ccc(O)cc2Cl)C#N"                                                                          
I1D SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "c1cc(ccc1[C@@H](Cc2ccc(cc2Cl)O)C#N)O"                                                                        
I1D SMILES           "OpenEye OEToolkits" 2.0.7 "c1cc(ccc1C(Cc2ccc(cc2Cl)O)C#N)O"                                                                             
# 
_pdbx_chem_comp_identifier.comp_id           I1D 
_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})-3-(2-chloranyl-4-oxidanyl-phenyl)-2-(4-hydroxyphenyl)propanenitrile" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
I1D "Create component" 2022-05-30 PDBJ 
I1D "Initial release"  2022-07-20 RCSB 
# 
