data_MNN # _chem_comp.id MNN _chem_comp.name "(S)-MANDELIC ACID NITRILE" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C8 H7 N O" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms "(S)-HYDROXY(PHENYL)ACETONITRILE" _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2005-01-19 _chem_comp.pdbx_modified_date 2021-03-01 _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 133.147 _chem_comp.one_letter_code ? _chem_comp.three_letter_code MNN _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 1YB6 _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 MNN C1 C1 C 0 1 Y N N 13.759 52.724 17.277 -0.095 -0.005 0.318 C1 MNN 1 MNN C2 C2 C 0 1 Y N N 13.948 52.177 18.548 -0.926 -0.989 0.822 C2 MNN 2 MNN C3 C3 C 0 1 Y N N 13.910 52.993 19.671 -2.263 -1.010 0.472 C3 MNN 3 MNN C4 C4 C 0 1 Y N N 13.684 54.358 19.531 -2.770 -0.048 -0.381 C4 MNN 4 MNN C5 C5 C 0 1 Y N N 13.494 54.904 18.269 -1.940 0.936 -0.884 C5 MNN 5 MNN C6 C6 C 0 1 Y N N 13.532 54.088 17.146 -0.603 0.960 -0.531 C6 MNN 6 MNN C7 C7 C 0 1 N N S 13.798 51.831 16.016 1.362 0.018 0.699 C7 MNN 7 MNN C8 C8 C 0 1 N N N 15.119 51.901 15.360 2.162 -0.575 -0.385 C8 MNN 8 MNN N9 N9 N 0 1 N N N 16.151 51.960 14.830 2.780 -1.033 -1.221 N9 MNN 9 MNN O10 O10 O 0 1 N N N 13.513 50.470 16.383 1.777 1.368 0.913 O10 MNN 10 MNN H2 H2 H 0 1 N N N 14.128 51.095 18.666 -0.530 -1.741 1.489 H2 MNN 11 MNN H3 H3 H 0 1 N N N 14.059 52.557 20.673 -2.912 -1.779 0.865 H3 MNN 12 MNN H4 H4 H 0 1 N N N 13.655 55.008 20.422 -3.815 -0.065 -0.655 H4 MNN 13 MNN H5 H5 H 0 1 N N N 13.313 55.986 18.159 -2.335 1.688 -1.551 H5 MNN 14 MNN H6 H6 H 0 1 N N N 13.381 54.526 16.145 0.046 1.729 -0.924 H6 MNN 15 MNN H7 H7 H 0 1 N N N 13.029 52.199 15.298 1.508 -0.556 1.614 H7 MNN 16 MNN H10 H10 H 0 1 N N N 13.537 49.921 15.608 1.632 1.841 0.082 H10 MNN 17 # # 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 MNN C1 C2 DOUB Y N 1 MNN C1 C6 SING Y N 2 MNN C1 C7 SING N N 3 MNN C2 C3 SING Y N 4 MNN C2 H2 SING N N 5 MNN C3 C4 DOUB Y N 6 MNN C3 H3 SING N N 7 MNN C4 C5 SING Y N 8 MNN C4 H4 SING N N 9 MNN C5 C6 DOUB Y N 10 MNN C5 H5 SING N N 11 MNN C6 H6 SING N N 12 MNN C7 C8 SING N N 13 MNN C7 O10 SING N N 14 MNN C7 H7 SING N N 15 MNN C8 N9 TRIP N N 16 MNN O10 H10 SING N N 17 # # 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 MNN SMILES ACDLabs 10.04 "N#CC(O)c1ccccc1" MNN SMILES_CANONICAL CACTVS 3.341 "O[C@H](C#N)c1ccccc1" MNN SMILES CACTVS 3.341 "O[CH](C#N)c1ccccc1" MNN SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "c1ccc(cc1)[C@@H](C#N)O" MNN SMILES "OpenEye OEToolkits" 1.5.0 "c1ccc(cc1)C(C#N)O" MNN InChI InChI 1.03 "InChI=1S/C8H7NO/c9-6-8(10)7-4-2-1-3-5-7/h1-5,8,10H/t8-/m1/s1" MNN InChIKey InChI 1.03 NNICRUQPODTGRU-MRVPVSSYSA-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 MNN "SYSTEMATIC NAME" ACDLabs 10.04 "(2S)-hydroxy(phenyl)ethanenitrile" MNN "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "(2S)-2-hydroxy-2-phenyl-ethanenitrile" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site MNN "Create component" 2005-01-19 RCSB MNN "Modify descriptor" 2011-06-04 RCSB MNN "Modify synonyms" 2021-03-01 PDBE # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id MNN _pdbx_chem_comp_synonyms.name "(S)-HYDROXY(PHENYL)ACETONITRILE" _pdbx_chem_comp_synonyms.provenance ? _pdbx_chem_comp_synonyms.type ? ##