data_OTS
# 
_chem_comp.id                                    OTS 
_chem_comp.name                                  4-(2S-AMINO-1-HYDROXYETHYL)PHENOL 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C8 H11 N O2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         S-OCTOPAMINE 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2003-11-12 
_chem_comp.pdbx_modified_date                    2008-10-14 
_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                        153.178 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     OTS 
_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        1RG1 
_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 
OTS C2   C2   C 0 1 Y N N 6.353  39.023 65.787 1.182  -0.567 -0.543 C2   OTS 1  
OTS C3   C3   C 0 1 Y N N 6.967  39.456 64.594 1.173  -0.358 -1.908 C3   OTS 2  
OTS C4   C4   C 0 1 Y N N 8.304  39.135 64.327 0.035  0.140  -2.525 C4   OTS 3  
OTS O4   O4   O 0 1 N N N 8.904  39.547 63.192 0.023  0.346  -3.868 O4   OTS 4  
OTS C5   C5   C 0 1 Y N N 9.031  38.395 65.246 -1.091 0.428  -1.768 C5   OTS 5  
OTS C6   C6   C 0 1 Y N N 8.416  37.973 66.428 -1.079 0.212  -0.404 C6   OTS 6  
OTS C1   C1   C 0 1 Y N N 7.085  38.268 66.713 0.058  -0.279 0.208  C1   OTS 7  
OTS C7   C7   C 0 1 N N S 6.474  37.756 68.060 0.071  -0.508 1.698  C7   OTS 8  
OTS O7   O7   O 0 1 N N N 5.762  36.519 67.851 -1.249 -0.826 2.142  O7   OTS 9  
OTS C8   C8   C 0 1 N N N 5.451  38.731 68.601 0.555  0.759  2.404  C8   OTS 10 
OTS N8   N8   N 0 1 N N N 6.102  39.565 69.639 0.567  0.536  3.856  N8   OTS 11 
OTS H2   H2   H 0 1 N N N 5.300  39.275 65.996 2.068  -0.956 -0.062 H2   OTS 12 
OTS H3   H3   H 0 1 N N N 6.396  40.052 63.862 2.051  -0.583 -2.495 H3   OTS 13 
OTS HO4  HO4  H 0 1 N N N 9.811  39.329 63.011 -0.286 -0.474 -4.274 HO4  OTS 14 
OTS H5   H5   H 0 1 N N N 10.085 38.145 65.039 -1.978 0.816  -2.246 H5   OTS 15 
OTS H6   H6   H 0 1 N N N 9.000  37.389 67.159 -1.956 0.435  0.185  H6   OTS 16 
OTS H7   H7   H 0 1 N N N 7.326  37.632 68.768 0.742  -1.334 1.933  H7   OTS 17 
OTS HO7  HO7  H 0 1 N N N 5.391  36.208 68.669 -1.809 -0.071 1.916  HO7  OTS 18 
OTS H81  1H8  H 0 1 N N N 4.531  38.224 68.974 -0.115 1.585  2.169  H81  OTS 19 
OTS H82  2H8  H 0 1 N N N 4.974  39.341 67.799 1.562  1.002  2.065  H82  OTS 20 
OTS HN81 1HN8 H 0 0 N N N 6.944  40.029 69.298 0.892  1.393  4.278  HN81 OTS 21 
OTS HN82 2HN8 H 0 0 N N N 5.412  40.222 70.004 -0.393 0.419  4.140  HN82 OTS 22 
# 
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 
OTS C2 C3   DOUB Y N 1  
OTS C2 C1   SING Y N 2  
OTS C2 H2   SING N N 3  
OTS C3 C4   SING Y N 4  
OTS C3 H3   SING N N 5  
OTS C4 O4   SING N N 6  
OTS C4 C5   DOUB Y N 7  
OTS O4 HO4  SING N N 8  
OTS C5 C6   SING Y N 9  
OTS C5 H5   SING N N 10 
OTS C6 C1   DOUB Y N 11 
OTS C6 H6   SING N N 12 
OTS C1 C7   SING N N 13 
OTS C7 O7   SING N N 14 
OTS C7 C8   SING N N 15 
OTS C7 H7   SING N N 16 
OTS O7 HO7  SING N N 17 
OTS C8 N8   SING N N 18 
OTS C8 H81  SING N N 19 
OTS C8 H82  SING N N 20 
OTS N8 HN81 SING N N 21 
OTS N8 HN82 SING N N 22 
# 
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 
OTS SMILES           ACDLabs              10.04 OC(c1ccc(O)cc1)CN                                                         
OTS InChI            InChI                1.02b InChI=1/C8H11NO2/c9-5-8(11)6-1-3-7(10)4-2-6/h1-4,8,10-11H,5,9H2/t8-/m1/s1 
OTS InChIKey         InChI                1.02b QHGUCRYDKWKLMG-MRVPVSSYBQ                                                 
OTS SMILES_CANONICAL CACTVS               3.341 NC[C@@H](O)c1ccc(O)cc1                                                    
OTS SMILES           CACTVS               3.341 NC[CH](O)c1ccc(O)cc1                                                      
OTS SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 c1cc(ccc1[C@@H](CN)O)O                                                    
OTS SMILES           "OpenEye OEToolkits" 1.5.0 c1cc(ccc1C(CN)O)O                                                         
# 
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 
OTS "SYSTEMATIC NAME" ACDLabs              10.04 4-[(1S)-2-amino-1-hydroxyethyl]phenol  
OTS "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 4-[(1S)-2-amino-1-hydroxy-ethyl]phenol 
# 
