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 
# 
