data_I0K # _chem_comp.id I0K _chem_comp.name "(2~{S})-2,3-bis(4-hydroxyphenyl)propanenitrile" _chem_comp.type non-polymer _chem_comp.pdbx_type HETAIN _chem_comp.formula "C15 H13 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 239.269 _chem_comp.one_letter_code ? _chem_comp.three_letter_code I0K _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 7XVY _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 I0K C4 C1 C 0 1 Y N N 2.057 8.192 -40.361 -1.853 0.311 0.513 C4 I0K 1 I0K C14 C2 C 0 1 Y N N 7.608 8.222 -38.687 3.838 -0.563 0.961 C14 I0K 2 I0K C5 C3 C 0 1 Y N N 0.782 7.812 -39.946 -2.580 -0.849 0.711 C5 I0K 3 I0K C6 C4 C 0 1 Y N N -0.259 7.746 -40.849 -3.939 -0.864 0.460 C6 I0K 4 I0K C11 C5 C 0 1 Y N N 5.674 6.782 -37.354 2.617 0.936 -1.020 C11 I0K 5 I0K C7 C6 C 0 1 Y N N -0.059 8.061 -42.169 -4.573 0.284 0.010 C7 I0K 6 I0K C8 C7 C 0 1 Y N N 1.198 8.437 -42.601 -3.841 1.446 -0.188 C8 I0K 7 I0K C9 C8 C 0 1 Y N N 2.242 8.461 -41.704 -2.484 1.458 0.070 C9 I0K 8 I0K C10 C9 C 0 1 Y N N 5.392 7.272 -38.616 1.868 0.070 -0.245 C10 I0K 9 I0K C12 C10 C 0 1 Y N N 6.876 7.065 -36.726 3.976 1.059 -0.804 C12 I0K 10 I0K C13 C11 C 0 1 Y N N 7.847 7.770 -37.412 4.591 0.306 0.184 C13 I0K 11 I0K N1 N1 N 0 1 N N N 2.831 4.947 -38.321 -0.175 -2.532 -1.110 N1 I0K 12 I0K C3 C12 C 0 1 N N N 3.207 8.270 -39.379 -0.371 0.325 0.788 C3 I0K 13 I0K C1 C13 C 0 1 N N N 3.407 5.826 -38.771 0.069 -1.457 -0.837 C1 I0K 14 I0K C2 C14 C 0 1 N N S 4.072 7.018 -39.331 0.386 -0.063 -0.484 C2 I0K 15 I0K O1 O1 O 0 1 N N N -1.135 8.099 -42.989 -5.909 0.271 -0.238 O1 I0K 16 I0K O2 O2 O 0 1 N N N 9.062 8.030 -36.837 5.930 0.418 0.392 O2 I0K 17 I0K C15 C15 C 0 1 Y N N 6.382 7.974 -39.287 2.478 -0.679 0.744 C15 I0K 18 I0K H12 H1 H 0 1 N N N 8.372 8.768 -39.220 4.314 -1.151 1.731 H12 I0K 19 I0K H4 H2 H 0 1 N N N 0.607 7.567 -38.909 -2.086 -1.742 1.061 H4 I0K 20 I0K H5 H3 H 0 1 N N N -1.240 7.444 -40.514 -4.506 -1.770 0.615 H5 I0K 21 I0K H9 H4 H 0 1 N N N 4.944 6.167 -36.849 2.139 1.516 -1.796 H9 I0K 22 I0K H7 H5 H 0 1 N N N 1.360 8.710 -43.633 -4.333 2.341 -0.539 H7 I0K 23 I0K H8 H6 H 0 1 N N N 3.234 8.697 -42.060 -1.914 2.362 -0.084 H8 I0K 24 I0K H10 H7 H 0 1 N N N 7.052 6.738 -35.712 4.560 1.735 -1.411 H10 I0K 25 I0K H3 H8 H 0 1 N N N 3.845 9.120 -39.662 -0.069 1.325 1.099 H3 I0K 26 I0K H2 H9 H 0 1 N N N 2.792 8.442 -38.375 -0.142 -0.387 1.580 H2 I0K 27 I0K H1 H10 H 0 1 N N N 4.327 6.779 -40.374 0.089 0.595 -1.299 H1 I0K 28 I0K H6 H11 H 0 1 N N N -1.905 7.806 -42.516 -6.453 0.508 0.525 H6 I0K 29 I0K H11 H12 H 0 1 N N N 9.084 7.660 -35.962 6.462 -0.197 -0.131 H11 I0K 30 I0K H13 H13 H 0 1 N N N 6.196 8.332 -40.289 1.891 -1.355 1.348 H13 I0K 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 I0K O1 C7 SING N N 1 I0K C8 C7 DOUB Y N 2 I0K C8 C9 SING Y N 3 I0K C7 C6 SING Y N 4 I0K C9 C4 DOUB Y N 5 I0K C6 C5 DOUB Y N 6 I0K C4 C5 SING Y N 7 I0K C4 C3 SING N N 8 I0K C3 C2 SING N N 9 I0K C2 C1 SING N N 10 I0K C2 C10 SING N N 11 I0K C15 C14 DOUB Y N 12 I0K C15 C10 SING Y N 13 I0K C1 N1 TRIP N N 14 I0K C14 C13 SING Y N 15 I0K C10 C11 DOUB Y N 16 I0K C13 O2 SING N N 17 I0K C13 C12 DOUB Y N 18 I0K C11 C12 SING Y N 19 I0K C14 H12 SING N N 20 I0K C5 H4 SING N N 21 I0K C6 H5 SING N N 22 I0K C11 H9 SING N N 23 I0K C8 H7 SING N N 24 I0K C9 H8 SING N N 25 I0K C12 H10 SING N N 26 I0K C3 H3 SING N N 27 I0K C3 H2 SING N N 28 I0K C2 H1 SING N N 29 I0K O1 H6 SING N N 30 I0K O2 H11 SING N N 31 I0K C15 H13 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 I0K InChI InChI 1.03 "InChI=1S/C15H13NO2/c16-10-13(12-3-7-15(18)8-4-12)9-11-1-5-14(17)6-2-11/h1-8,13,17-18H,9H2/t13-/m1/s1" I0K InChIKey InChI 1.03 GHZHWDWADLAOIQ-CYBMUJFWSA-N I0K SMILES_CANONICAL CACTVS 3.385 "Oc1ccc(C[C@H](C#N)c2ccc(O)cc2)cc1" I0K SMILES CACTVS 3.385 "Oc1ccc(C[CH](C#N)c2ccc(O)cc2)cc1" I0K SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "c1cc(ccc1C[C@H](C#N)c2ccc(cc2)O)O" I0K SMILES "OpenEye OEToolkits" 2.0.7 "c1cc(ccc1CC(C#N)c2ccc(cc2)O)O" # _pdbx_chem_comp_identifier.comp_id I0K _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})-2,3-bis(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 I0K "Create component" 2022-05-30 PDBJ I0K "Initial release" 2022-07-20 RCSB #