data_MXN # _chem_comp.id MXN _chem_comp.name "(2R)-hydroxy(phenyl)ethanenitrile" _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 "(R)-mandelonitrile" _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2009-02-26 _chem_comp.pdbx_modified_date 2020-06-17 _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 MXN _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 3GDN _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 MXN C1 C1 C 0 1 Y N N 66.574 -19.620 -27.015 0.095 0.017 0.321 C1 MXN 1 MXN C2 C2 C 0 1 Y N N 67.216 -18.351 -26.992 0.900 -0.994 0.812 C2 MXN 2 MXN C3 C3 C 0 1 Y N N 68.439 -18.184 -26.281 2.238 -1.040 0.469 C3 MXN 3 MXN C4 C4 C 0 1 Y N N 69.024 -19.283 -25.589 2.771 -0.076 -0.366 C4 MXN 4 MXN C5 C5 C 0 1 Y N N 68.389 -20.553 -25.607 1.966 0.934 -0.858 C5 MXN 5 MXN C6 C6 C 0 1 Y N N 67.167 -20.728 -26.318 0.628 0.981 -0.513 C6 MXN 6 MXN C7 C7 C 0 1 N N R 65.249 -19.779 -27.792 -1.365 0.064 0.691 C7 MXN 7 MXN C8 C8 C 0 1 N N N 64.203 -20.604 -26.958 -2.159 -0.598 -0.357 C8 MXN 8 MXN N9 N9 N 0 1 N N N 63.438 -21.211 -26.344 -2.771 -1.109 -1.166 N9 MXN 9 MXN O10 O10 O 0 1 N N N 65.496 -20.455 -29.040 -1.782 1.426 0.815 O10 MXN 10 MXN H2 H2 H 0 1 N N N 66.776 -17.514 -27.514 0.483 -1.747 1.465 H2 MXN 11 MXN H3 H3 H 0 1 N N N 68.925 -17.220 -26.267 2.867 -1.829 0.853 H3 MXN 12 MXN H4 H4 H 0 1 N N N 69.951 -19.150 -25.050 3.816 -0.112 -0.635 H4 MXN 13 MXN H5 H5 H 0 1 N N N 68.832 -21.386 -25.082 2.382 1.688 -1.510 H5 MXN 14 MXN H6 H6 H 0 1 N N N 66.686 -21.695 -26.333 -0.001 1.771 -0.897 H6 MXN 15 MXN H7 H7 H 0 1 N N N 64.839 -18.776 -27.981 -1.517 -0.450 1.640 H7 MXN 16 MXN HO10 HO10 H 0 0 N N N 65.550 -19.816 -29.741 -1.675 1.944 0.006 HO10 MXN 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 MXN C7 C1 SING N N 1 MXN C1 C2 DOUB Y N 2 MXN C1 C6 SING Y N 3 MXN C2 C3 SING Y N 4 MXN C2 H2 SING N N 5 MXN C3 C4 DOUB Y N 6 MXN C3 H3 SING N N 7 MXN C5 C4 SING Y N 8 MXN C4 H4 SING N N 9 MXN C6 C5 DOUB Y N 10 MXN C5 H5 SING N N 11 MXN C6 H6 SING N N 12 MXN O10 C7 SING N N 13 MXN C7 C8 SING N N 14 MXN C7 H7 SING N N 15 MXN C8 N9 TRIP N N 16 MXN O10 HO10 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 MXN SMILES ACDLabs 10.04 "N#CC(O)c1ccccc1" MXN SMILES_CANONICAL CACTVS 3.341 "O[C@@H](C#N)c1ccccc1" MXN SMILES CACTVS 3.341 "O[CH](C#N)c1ccccc1" MXN SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "c1ccc(cc1)[C@H](C#N)O" MXN SMILES "OpenEye OEToolkits" 1.5.0 "c1ccc(cc1)C(C#N)O" MXN InChI InChI 1.03 "InChI=1S/C8H7NO/c9-6-8(10)7-4-2-1-3-5-7/h1-5,8,10H/t8-/m0/s1" MXN InChIKey InChI 1.03 NNICRUQPODTGRU-QMMMGPOBSA-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 MXN "SYSTEMATIC NAME" ACDLabs 10.04 "(2R)-hydroxy(phenyl)ethanenitrile" MXN "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "(2R)-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 MXN "Create component" 2009-02-26 RCSB MXN "Modify aromatic_flag" 2011-06-04 RCSB MXN "Modify descriptor" 2011-06-04 RCSB MXN "Modify synonyms" 2020-06-05 PDBE # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id MXN _pdbx_chem_comp_synonyms.name "(R)-mandelonitrile" _pdbx_chem_comp_synonyms.provenance ? _pdbx_chem_comp_synonyms.type ? ##