data_489 # _chem_comp.id 489 _chem_comp.name "(1S)-2-amino-1-(4-fluorophenyl)ethanol" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C8 H10 F N O" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2015-02-12 _chem_comp.pdbx_modified_date 2016-02-26 _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 155.170 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 489 _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 4Y5K _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site EBI # 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 489 C4 C1 C 0 1 Y N N 2.933 9.721 8.950 1.707 1.093 0.420 C4 489 1 489 C5 C2 C 0 1 Y N N 2.016 10.283 8.107 2.480 -0.015 0.118 C5 489 2 489 C6 C3 C 0 1 Y N N 0.773 9.753 7.907 1.881 -1.161 -0.379 C6 489 3 489 C7 C4 C 0 1 Y N N 0.436 8.593 8.581 0.513 -1.197 -0.573 C7 489 4 489 F F1 F 0 1 N N N 2.364 11.403 7.414 3.817 0.022 0.307 F 489 5 489 C3 C5 C 0 1 Y N N 2.582 8.565 9.625 0.339 1.055 0.225 C3 489 6 489 C2 C6 C 0 1 Y N N 1.329 7.991 9.452 -0.257 -0.090 -0.271 C2 489 7 489 C1 C7 C 0 1 N N S 0.902 6.791 10.283 -1.749 -0.131 -0.482 C1 489 8 489 O O1 O 0 1 N N N 0.565 7.235 11.595 -2.189 1.121 -1.012 O 489 9 489 C C8 C 0 1 N N N 2.003 5.743 10.388 -2.447 -0.392 0.854 C 489 10 489 N N1 N 0 1 N N N 2.090 4.917 9.150 -3.890 -0.551 0.631 N 489 11 489 H1 H1 H 0 1 N N N 3.907 10.168 9.086 2.171 1.986 0.811 H1 489 12 489 H2 H2 H 0 1 N N N 0.070 10.228 7.239 2.484 -2.025 -0.615 H2 489 13 489 H3 H3 H 0 1 N N N -0.537 8.151 8.426 0.047 -2.090 -0.960 H3 489 14 489 H4 H4 H 0 1 N N N 3.292 8.103 10.295 -0.265 1.917 0.465 H4 489 15 489 H5 H5 H 0 1 N N N 0.024 6.330 9.807 -1.995 -0.929 -1.183 H5 489 16 489 H6 H6 H 0 1 N N N 0.297 6.492 12.122 -2.003 1.878 -0.440 H6 489 17 489 H7 H7 H 0 1 N N N 1.790 5.085 11.243 -2.046 -1.302 1.301 H7 489 18 489 H8 H8 H 0 1 N N N 2.966 6.251 10.548 -2.273 0.449 1.525 H8 489 19 489 H9 H9 H 0 1 N N N 2.820 4.241 9.251 -4.373 -0.725 1.499 H9 489 20 489 H10 H10 H 0 1 N N N 1.220 4.448 9.000 -4.273 0.254 0.158 H10 489 21 # 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 489 F C5 SING N N 1 489 C6 C5 DOUB Y N 2 489 C6 C7 SING Y N 3 489 C5 C4 SING Y N 4 489 C7 C2 DOUB Y N 5 489 C4 C3 DOUB Y N 6 489 N C SING N N 7 489 C2 C3 SING Y N 8 489 C2 C1 SING N N 9 489 C1 C SING N N 10 489 C1 O SING N N 11 489 C4 H1 SING N N 12 489 C6 H2 SING N N 13 489 C7 H3 SING N N 14 489 C3 H4 SING N N 15 489 C1 H5 SING N N 16 489 O H6 SING N N 17 489 C H7 SING N N 18 489 C H8 SING N N 19 489 N H9 SING N N 20 489 N H10 SING N N 21 # 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 489 SMILES ACDLabs 12.01 "Fc1ccc(cc1)C(O)CN" 489 InChI InChI 1.03 "InChI=1S/C8H10FNO/c9-7-3-1-6(2-4-7)8(11)5-10/h1-4,8,11H,5,10H2/t8-/m1/s1" 489 InChIKey InChI 1.03 LPKXWVNNGWDLMT-MRVPVSSYSA-N 489 SMILES_CANONICAL CACTVS 3.385 "NC[C@@H](O)c1ccc(F)cc1" 489 SMILES CACTVS 3.385 "NC[CH](O)c1ccc(F)cc1" 489 SMILES_CANONICAL "OpenEye OEToolkits" 1.9.2 "c1cc(ccc1[C@@H](CN)O)F" 489 SMILES "OpenEye OEToolkits" 1.9.2 "c1cc(ccc1C(CN)O)F" # 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 489 "SYSTEMATIC NAME" ACDLabs 12.01 "(1S)-2-amino-1-(4-fluorophenyl)ethanol" 489 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.9.2 "(1S)-2-azanyl-1-(4-fluorophenyl)ethanol" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 489 "Create component" 2015-02-12 EBI 489 "Initial release" 2016-03-02 RCSB #