data_6LY
# 
_chem_comp.id                                    6LY 
_chem_comp.name                                  "(1S)-2-amino-1-(4-bromophenyl)ethan-1-ol" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C8 H10 Br N O" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2016-05-03 
_chem_comp.pdbx_modified_date                    2017-03-24 
_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                        216.075 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     6LY 
_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        5IS4 
_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 
6LY C4  C1  C  0 1 Y N N 2.964  8.895  9.143  0.452  1.080  0.279  C4  6LY 1  
6LY C5  C2  C  0 1 Y N N 2.078  9.520  8.289  1.205  -0.032 -0.052 C5  6LY 2  
6LY C6  C3  C  0 1 Y N N 0.830  8.998  8.051  0.580  -1.177 -0.513 C6  6LY 3  
6LY C7  C4  C  0 1 Y N N 0.451  7.835  8.694  -0.796 -1.208 -0.644 C7  6LY 4  
6LY BR  BR1 BR 0 0 N N N 2.588  11.130 7.430  3.087  0.011  0.126  BR  6LY 5  
6LY C3  C5  C  0 1 Y N N 2.570  7.731  9.779  -0.923 1.048  0.148  C3  6LY 6  
6LY C2  C6  C  0 1 Y N N 1.309  7.191  9.574  -1.547 -0.096 -0.313 C2  6LY 7  
6LY C1  C7  C  0 1 N N S 0.835  5.986  10.359 -3.047 -0.130 -0.456 C1  6LY 8  
6LY O   O1  O  0 1 N N N 0.516  6.381  11.690 -3.505 1.121  -0.973 O   6LY 9  
6LY C   C8  C  0 1 N N N 1.911  4.911  10.403 -3.684 -0.381 0.912  C   6LY 10 
6LY N   N1  N  0 1 N N N 2.011  4.077  9.175  -5.137 -0.534 0.755  N   6LY 11 
6LY H1  H1  H  0 1 N N N 3.948  9.307  9.312  0.940  1.973  0.643  H1  6LY 12 
6LY H2  H2  H  0 1 N N N 0.153  9.491  7.369  1.167  -2.046 -0.772 H2  6LY 13 
6LY H3  H3  H  0 1 N N N -0.529 7.421  8.509  -1.284 -2.102 -1.005 H3  6LY 14 
6LY H4  H4  H  0 1 N N N 3.257  7.234  10.447 -1.511 1.916  0.410  H4  6LY 15 
6LY H5  H5  H  0 1 N N N -0.057 5.571  9.866  -3.329 -0.931 -1.140 H5  6LY 16 
6LY H6  H6  H  0 1 N N N 0.219  5.625  12.182 -3.289 1.880  -0.415 H6  6LY 17 
6LY H7  H7  H  0 1 N N N 1.695  4.246  11.252 -3.268 -1.290 1.346  H7  6LY 18 
6LY H8  H8  H  0 1 N N N 2.881  5.404  10.561 -3.477 0.463  1.569  H8  6LY 19 
6LY H9  H9  H  0 1 N N N 2.739  3.401  9.289  -5.581 -0.700 1.646  H9  6LY 20 
6LY H10 H10 H  0 1 N N N 1.142  3.608  9.019  -5.537 0.271  0.296  H10 6LY 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 
6LY BR C5  SING N N 1  
6LY C6 C5  DOUB Y N 2  
6LY C6 C7  SING Y N 3  
6LY C5 C4  SING Y N 4  
6LY C7 C2  DOUB Y N 5  
6LY C4 C3  DOUB Y N 6  
6LY N  C   SING N N 7  
6LY C2 C3  SING Y N 8  
6LY C2 C1  SING N N 9  
6LY C1 C   SING N N 10 
6LY C1 O   SING N N 11 
6LY C4 H1  SING N N 12 
6LY C6 H2  SING N N 13 
6LY C7 H3  SING N N 14 
6LY C3 H4  SING N N 15 
6LY C1 H5  SING N N 16 
6LY O  H6  SING N N 17 
6LY C  H7  SING N N 18 
6LY C  H8  SING N N 19 
6LY N  H9  SING N N 20 
6LY 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 
6LY SMILES           ACDLabs              12.01 "c1cc(ccc1Br)C(CN)O"                                                        
6LY InChI            InChI                1.03  "InChI=1S/C8H10BrNO/c9-7-3-1-6(2-4-7)8(11)5-10/h1-4,8,11H,5,10H2/t8-/m1/s1" 
6LY InChIKey         InChI                1.03  RETMUAMXYIIWAQ-MRVPVSSYSA-N                                                 
6LY SMILES_CANONICAL CACTVS               3.385 "NC[C@@H](O)c1ccc(Br)cc1"                                                   
6LY SMILES           CACTVS               3.385 "NC[CH](O)c1ccc(Br)cc1"                                                     
6LY SMILES_CANONICAL "OpenEye OEToolkits" 2.0.4 "c1cc(ccc1[C@@H](CN)O)Br"                                                   
6LY SMILES           "OpenEye OEToolkits" 2.0.4 "c1cc(ccc1C(CN)O)Br"                                                        
# 
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 
6LY "SYSTEMATIC NAME" ACDLabs              12.01 "(1S)-2-amino-1-(4-bromophenyl)ethan-1-ol"  
6LY "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.4 "(1~{S})-2-azanyl-1-(4-bromophenyl)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 
6LY "Create component" 2016-05-03 EBI  
6LY "Initial release"  2017-03-29 RCSB 
# 
