data_I1M
# 
_chem_comp.id                                    I1M 
_chem_comp.name                                  "(2~{R})-2-(2-chloranyl-4-oxidanyl-phenyl)-3-(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                     I1M 
_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        7XWQ 
_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 
I1M N1  N1  N  0 1 N N N -2.695 -5.203 -37.978 -0.491 1.786  -2.260 N1  I1M 1  
I1M C4  C1  C  0 1 Y N N -4.816 -8.160 -38.472 -2.113 0.266  0.671  C4  I1M 2  
I1M C5  C2  C  0 1 N N N -3.444 -8.332 -39.044 -0.645 0.501  0.922  C5  I1M 3  
I1M C6  C3  C  0 1 N N R -2.971 -7.084 -39.782 0.150  0.147  -0.336 C6  I1M 4  
I1M C7  C4  C  0 1 N N N -2.824 -5.993 -38.801 -0.212 1.072  -1.422 C7  I1M 5  
I1M C8  C5  C  0 1 Y N N -1.690 -7.375 -40.557 1.625  0.264  -0.047 C8  I1M 6  
I1M C10 C6  C  0 1 Y N N 0.702  -7.391 -40.843 3.507  1.586  0.620  C10 I1M 7  
I1M C13 C7  C  0 1 Y N N -1.777 -7.939 -41.827 2.447  -0.840 -0.189 C13 I1M 8  
I1M C15 C8  C  0 1 Y N N -6.300 -7.616 -36.632 -4.015 -1.187 0.716  C15 I1M 9  
I1M O1  O1  O  0 1 N N N -8.680 -7.698 -36.992 -6.129 -0.378 -0.016 O1  I1M 10 
I1M C1  C9  C  0 1 Y N N -7.398 -7.832 -37.443 -4.806 -0.166 0.210  C1  I1M 11 
I1M C2  C10 C  0 1 Y N N -7.211 -8.196 -38.761 -4.241 1.069  -0.075 C2  I1M 12 
I1M C3  C11 C  0 1 Y N N -5.927 -8.352 -39.269 -2.897 1.284  0.162  C3  I1M 13 
I1M C9  C12 C  0 1 Y N N -0.418 -7.126 -40.061 2.155  1.476  0.355  C9  I1M 14 
I1M C11 C13 C  0 1 Y N N 0.569  -7.952 -42.100 4.334  0.482  0.473  C11 I1M 15 
I1M O2  O2  O  0 1 N N N 1.664  -8.254 -42.869 5.664  0.588  0.733  O2  I1M 16 
I1M C12 C14 C  0 1 Y N N -0.684 -8.220 -42.609 3.801  -0.733 0.070  C12 I1M 17 
I1M CL1 CL1 CL 0 0 N N N -3.328 -8.238 -42.518 1.777  -2.361 -0.694 CL1 I1M 18 
I1M C14 C15 C  0 1 Y N N -5.022 -7.773 -37.151 -2.671 -0.969 0.946  C14 I1M 19 
I1M H1  H1  H  0 1 N N N -3.456 -9.177 -39.748 -0.483 1.549  1.172  H1  I1M 20 
I1M H2  H2  H  0 1 N N N -2.742 -8.547 -38.225 -0.314 -0.126 1.750  H2  I1M 21 
I1M H3  H3  H  0 1 N N N -3.749 -6.802 -40.506 -0.081 -0.875 -0.636 H3  I1M 22 
I1M H4  H4  H  0 1 N N N 1.686  -7.156 -40.464 3.920  2.533  0.933  H4  I1M 23 
I1M H5  H5  H  0 1 N N N -6.435 -7.327 -35.600 -4.451 -2.152 0.931  H5  I1M 24 
I1M H6  H6  H  0 1 N N N -8.669 -7.446 -36.076 -6.695 -0.173 0.741  H6  I1M 25 
I1M H7  H7  H  0 1 N N N -8.066 -8.360 -39.400 -4.853 1.863  -0.477 H7  I1M 26 
I1M H8  H8  H  0 1 N N N -5.796 -8.628 -40.305 -2.459 2.247  -0.052 H8  I1M 27 
I1M H9  H9  H  0 1 N N N -0.297 -6.725 -39.065 1.513  2.337  0.461  H9  I1M 28 
I1M H10 H10 H  0 1 N N N 2.456  -8.019 -42.399 5.901  0.397  1.651  H10 I1M 29 
I1M H11 H11 H  0 1 N N N -0.803 -8.640 -43.597 4.443  -1.594 -0.045 H11 I1M 30 
I1M H12 H12 H  0 1 N N N -4.168 -7.591 -36.515 -2.055 -1.764 1.339  H12 I1M 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 
I1M O2  C11 SING N N 1  
I1M C12 C11 DOUB Y N 2  
I1M C12 C13 SING Y N 3  
I1M CL1 C13 SING N N 4  
I1M C11 C10 SING Y N 5  
I1M C13 C8  DOUB Y N 6  
I1M C10 C9  DOUB Y N 7  
I1M C8  C9  SING Y N 8  
I1M C8  C6  SING N N 9  
I1M C6  C5  SING N N 10 
I1M C6  C7  SING N N 11 
I1M C3  C2  DOUB Y N 12 
I1M C3  C4  SING Y N 13 
I1M C5  C4  SING N N 14 
I1M C7  N1  TRIP N N 15 
I1M C2  C1  SING Y N 16 
I1M C4  C14 DOUB Y N 17 
I1M C1  O1  SING N N 18 
I1M C1  C15 DOUB Y N 19 
I1M C14 C15 SING Y N 20 
I1M C5  H1  SING N N 21 
I1M C5  H2  SING N N 22 
I1M C6  H3  SING N N 23 
I1M C10 H4  SING N N 24 
I1M C15 H5  SING N N 25 
I1M O1  H6  SING N N 26 
I1M C2  H7  SING N N 27 
I1M C3  H8  SING N N 28 
I1M C9  H9  SING N N 29 
I1M O2  H10 SING N N 30 
I1M C12 H11 SING N N 31 
I1M C14 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 
I1M InChI            InChI                1.03  "InChI=1S/C15H12ClNO2/c16-15-8-13(19)5-6-14(15)11(9-17)7-10-1-3-12(18)4-2-10/h1-6,8,11,18-19H,7H2/t11-/m0/s1" 
I1M InChIKey         InChI                1.03  PQFVBUHUFFSLPG-NSHDSACASA-N                                                                                   
I1M SMILES_CANONICAL CACTVS               3.385 "Oc1ccc(C[C@@H](C#N)c2ccc(O)cc2Cl)cc1"                                                                        
I1M SMILES           CACTVS               3.385 "Oc1ccc(C[CH](C#N)c2ccc(O)cc2Cl)cc1"                                                                          
I1M SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "c1cc(ccc1C[C@@H](C#N)c2ccc(cc2Cl)O)O"                                                                        
I1M SMILES           "OpenEye OEToolkits" 2.0.7 "c1cc(ccc1CC(C#N)c2ccc(cc2Cl)O)O"                                                                             
# 
_pdbx_chem_comp_identifier.comp_id           I1M 
_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-chloranyl-4-oxidanyl-phenyl)-3-(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 
I1M "Create component" 2022-05-30 PDBJ 
I1M "Initial release"  2022-07-20 RCSB 
# 
