data_I1I
# 
_chem_comp.id                                    I1I 
_chem_comp.name                                  "(2~{S})-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                     I1I 
_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        7XWP 
_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 
I1I N1  N1  N  0 1 N N N -2.806 -5.268 -38.016 -0.122 2.664  -1.511 N1  I1I 1  
I1I C4  C1  C  0 1 Y N N -5.606 -7.127 -38.715 -2.063 0.157  -0.231 C4  I1I 2  
I1I C5  C2  C  0 1 Y N N -5.884 -6.495 -37.512 -2.762 -0.861 -0.852 C5  I1I 3  
I1I C6  C3  C  0 1 Y N N -7.089 -6.686 -36.858 -4.117 -1.008 -0.627 C6  I1I 4  
I1I C7  C4  C  0 1 N N S -4.282 -6.908 -39.431 -0.585 0.315  -0.478 C7  I1I 5  
I1I C8  C5  C  0 1 N N N -3.573 -8.230 -39.670 0.170  0.182  0.846  C8  I1I 6  
I1I C10 C6  C  0 1 Y N N -2.527 -8.491 -41.968 2.364  1.386  0.788  C10 I1I 7  
I1I C13 C7  C  0 1 Y N N -0.064 -7.647 -41.024 3.663  -0.888 -0.113 C13 I1I 8  
I1I C15 C8  C  0 1 N N N -3.414 -5.994 -38.666 -0.324 1.641  -1.061 C15 I1I 9  
I1I O1  O1  O  0 1 N N N -9.231 -7.724 -36.769 -6.110 -0.275 0.446  O1  I1I 10 
I1I C1  C9  C  0 1 Y N N -8.041 -7.527 -37.403 -4.777 -0.132 0.223  C1  I1I 11 
I1I C2  C10 C  0 1 Y N N -7.787 -8.162 -38.605 -4.073 0.888  0.846  C2  I1I 12 
I1I C3  C11 C  0 1 Y N N -6.578 -7.961 -39.248 -2.719 1.035  0.613  C3  I1I 13 
I1I C9  C12 C  0 1 Y N N -2.407 -8.143 -40.624 1.654  0.217  0.584  C9  I1I 14 
I1I C11 C13 C  0 1 Y N N -1.445 -8.424 -42.830 3.723  1.422  0.543  C11 I1I 15 
I1I C12 C14 C  0 1 Y N N -0.215 -8.001 -42.355 4.376  0.285  0.091  C12 I1I 16 
I1I O2  O2  O  0 1 N N N 0.864  -7.930 -43.204 5.713  0.318  -0.151 O2  I1I 17 
I1I C14 C15 C  0 1 Y N N -1.156 -7.726 -40.177 2.304  -0.921 0.139  C14 I1I 18 
I1I CL1 CL1 CL 0 0 N N N -0.911 -7.271 -38.509 1.410  -2.387 -0.117 CL1 I1I 19 
I1I H1  H1  H  0 1 N N N -5.144 -5.840 -37.076 -2.248 -1.542 -1.515 H1  I1I 20 
I1I H2  H2  H  0 1 N N N -7.285 -6.179 -35.925 -4.663 -1.803 -1.113 H2  I1I 21 
I1I H3  H3  H  0 1 N N N -4.495 -6.453 -40.410 -0.247 -0.458 -1.168 H3  I1I 22 
I1I H4  H4  H  0 1 N N N -4.303 -8.943 -40.081 -0.102 1.008  1.504  H4  I1I 23 
I1I H5  H5  H  0 1 N N N -3.201 -8.602 -38.704 -0.092 -0.763 1.321  H5  I1I 24 
I1I H6  H6  H  0 1 N N N -3.484 -8.820 -42.345 1.855  2.272  1.136  H6  I1I 25 
I1I H7  H7  H  0 1 N N N 0.894  -7.314 -40.652 4.170  -1.776 -0.461 H7  I1I 26 
I1I H8  H8  H  0 1 N N N -9.248 -7.221 -35.963 -6.324 -0.850 1.194  H8  I1I 27 
I1I H9  H9  H  0 1 N N N -8.530 -8.813 -39.041 -4.584 1.571  1.508  H9  I1I 28 
I1I H10 H10 H  0 1 N N N -6.387 -8.464 -40.184 -2.171 1.829  1.098  H10 I1I 29 
I1I H11 H11 H  0 1 N N N -1.560 -8.700 -43.868 4.277  2.335  0.702  H11 I1I 30 
I1I H12 H12 H  0 1 N N N 1.625  -7.624 -42.725 6.257  0.086  0.615  H12 I1I 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 
I1I O2  C12 SING N N 1  
I1I C11 C12 DOUB Y N 2  
I1I C11 C10 SING Y N 3  
I1I C12 C13 SING Y N 4  
I1I C10 C9  DOUB Y N 5  
I1I C13 C14 DOUB Y N 6  
I1I C9  C14 SING Y N 7  
I1I C9  C8  SING N N 8  
I1I C14 CL1 SING N N 9  
I1I C8  C7  SING N N 10 
I1I C7  C4  SING N N 11 
I1I C7  C15 SING N N 12 
I1I C3  C4  DOUB Y N 13 
I1I C3  C2  SING Y N 14 
I1I C4  C5  SING Y N 15 
I1I C15 N1  TRIP N N 16 
I1I C2  C1  DOUB Y N 17 
I1I C5  C6  DOUB Y N 18 
I1I C1  C6  SING Y N 19 
I1I C1  O1  SING N N 20 
I1I C5  H1  SING N N 21 
I1I C6  H2  SING N N 22 
I1I C7  H3  SING N N 23 
I1I C8  H4  SING N N 24 
I1I C8  H5  SING N N 25 
I1I C10 H6  SING N N 26 
I1I C13 H7  SING N N 27 
I1I O1  H8  SING N N 28 
I1I C2  H9  SING N N 29 
I1I C3  H10 SING N N 30 
I1I C11 H11 SING N N 31 
I1I O2  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 
I1I 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-/m1/s1" 
I1I InChIKey         InChI                1.03  NDFNTIQEFMPFJY-GFCCVEGCSA-N                                                                                   
I1I SMILES_CANONICAL CACTVS               3.385 "Oc1ccc(cc1)[C@H](Cc2ccc(O)cc2Cl)C#N"                                                                         
I1I SMILES           CACTVS               3.385 "Oc1ccc(cc1)[CH](Cc2ccc(O)cc2Cl)C#N"                                                                          
I1I SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "c1cc(ccc1[C@H](Cc2ccc(cc2Cl)O)C#N)O"                                                                         
I1I SMILES           "OpenEye OEToolkits" 2.0.7 "c1cc(ccc1C(Cc2ccc(cc2Cl)O)C#N)O"                                                                             
# 
_pdbx_chem_comp_identifier.comp_id           I1I 
_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~{S})-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 
I1I "Create component" 2022-05-30 PDBJ 
I1I "Initial release"  2022-07-20 RCSB 
# 
