data_ICN # _chem_comp.id ICN _chem_comp.name "(S)-2-HYDROXY-2,3-DIMETHYLBUTANENITRILE" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C6 H11 N O" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2005-01-20 _chem_comp.pdbx_modified_date 2011-06-04 _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 113.158 _chem_comp.one_letter_code ? _chem_comp.three_letter_code ICN _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag N _chem_comp.pdbx_ideal_coordinates_details ? _chem_comp.pdbx_ideal_coordinates_missing_flag N _chem_comp.pdbx_model_coordinates_db_code 1YB7 _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site RCSB # 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 ICN C1 C1 C 0 1 N N N 14.258 54.003 17.727 0.869 1.827 0.113 C1 ICN 1 ICN C2 C2 C 0 1 N N N 13.932 52.491 17.763 0.880 0.443 -0.540 C2 ICN 2 ICN C3 C3 C 0 1 N N N 12.694 52.280 18.659 2.244 -0.214 -0.320 C3 ICN 3 ICN C4 C4 C 0 1 N N S 13.704 51.896 16.326 -0.212 -0.426 0.087 C4 ICN 4 ICN C5 C5 C 0 1 N N N 12.654 52.659 15.493 0.050 -0.569 1.588 C5 ICN 5 ICN O6 O6 O 0 1 N N N 13.222 50.559 16.432 -0.201 -1.718 -0.523 O6 ICN 6 ICN C7 C7 C 0 1 N N N 14.970 51.852 15.554 -1.524 0.206 -0.125 C7 ICN 7 ICN N8 N8 N 0 1 N N N 15.959 51.821 14.948 -2.537 0.694 -0.288 N8 ICN 8 ICN H11 1H1 H 0 1 N N N 14.387 54.438 18.746 1.647 2.446 -0.334 H11 ICN 9 ICN H12 2H1 H 0 1 N N N 15.153 54.156 17.079 -0.103 2.295 -0.044 H12 ICN 10 ICN H13 3H1 H 0 1 N N N 13.387 54.622 17.407 1.055 1.725 1.182 H13 ICN 11 ICN H2 H2 H 0 1 N N N 14.806 51.943 18.186 0.694 0.545 -1.610 H2 ICN 12 ICN H31 1H3 H 0 1 N N N 11.823 52.899 18.339 2.430 -0.316 0.749 H31 ICN 13 ICN H32 2H3 H 0 1 N N N 12.459 51.190 18.685 2.252 -1.200 -0.786 H32 ICN 14 ICN H33 3H3 H 0 1 N N N 12.823 52.715 19.678 3.022 0.405 -0.767 H33 ICN 15 ICN H51 1H5 H 0 1 N N N 12.913 53.742 15.432 0.042 0.417 2.053 H51 ICN 16 ICN H52 2H5 H 0 1 N N N 12.492 52.237 14.474 -0.728 -1.188 2.035 H52 ICN 17 ICN H53 3H5 H 0 1 N N N 11.689 52.728 16.047 1.021 -1.037 1.744 H53 ICN 18 ICN H6 H6 H 0 1 N N N 13.084 50.199 15.564 -0.369 -1.583 -1.466 H6 ICN 19 # 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 ICN C1 C2 SING N N 1 ICN C1 H11 SING N N 2 ICN C1 H12 SING N N 3 ICN C1 H13 SING N N 4 ICN C2 C3 SING N N 5 ICN C2 C4 SING N N 6 ICN C2 H2 SING N N 7 ICN C3 H31 SING N N 8 ICN C3 H32 SING N N 9 ICN C3 H33 SING N N 10 ICN C4 C5 SING N N 11 ICN C4 O6 SING N N 12 ICN C4 C7 SING N N 13 ICN C5 H51 SING N N 14 ICN C5 H52 SING N N 15 ICN C5 H53 SING N N 16 ICN O6 H6 SING N N 17 ICN C7 N8 TRIP N N 18 # 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 ICN SMILES ACDLabs 10.04 "N#CC(O)(C)C(C)C" ICN SMILES_CANONICAL CACTVS 3.341 "CC(C)[C@](C)(O)C#N" ICN SMILES CACTVS 3.341 "CC(C)[C](C)(O)C#N" ICN SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "CC(C)[C@@](C)(C#N)O" ICN SMILES "OpenEye OEToolkits" 1.5.0 "CC(C)C(C)(C#N)O" ICN InChI InChI 1.03 "InChI=1S/C6H11NO/c1-5(2)6(3,8)4-7/h5,8H,1-3H3/t6-/m1/s1" ICN InChIKey InChI 1.03 QCKRFEBWZBKGTR-ZCFIWIBFSA-N # loop_ _pdbx_chem_comp_identifier.comp_id _pdbx_chem_comp_identifier.type _pdbx_chem_comp_identifier.program _pdbx_chem_comp_identifier.program_version _pdbx_chem_comp_identifier.identifier ICN "SYSTEMATIC NAME" ACDLabs 10.04 "(2S)-2-hydroxy-2,3-dimethylbutanenitrile" ICN "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "(2S)-2-hydroxy-2,3-dimethyl-butanenitrile" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site ICN "Create component" 2005-01-20 RCSB ICN "Modify descriptor" 2011-06-04 RCSB #