data_LNR
# 
_chem_comp.id                                    LNR 
_chem_comp.name                                  L-NOREPINEPHRINE 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C8 H11 N O3" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         NORADRENALINE 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2001-03-28 
_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                        169.178 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     LNR 
_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        4PAH 
_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 
LNR C7   C7   C 0 1 N N S -6.379 25.002 3.837 0.180  -0.495 1.965  C7   LNR 1  
LNR C1   C1   C 0 1 Y N N -5.057 25.281 4.645 0.284  -0.297 0.474  C1   LNR 2  
LNR C4   C4   C 0 1 Y N N -2.732 25.723 6.249 0.481  0.064  -2.264 C4   LNR 3  
LNR C2   C2   C 0 1 Y N N -3.732 24.934 4.119 -0.852 -0.037 -0.267 C2   LNR 4  
LNR C6   C6   C 0 1 Y N N -5.168 25.849 5.976 1.515  -0.382 -0.148 C6   LNR 5  
LNR C5   C5   C 0 1 Y N N -4.017 26.067 6.760 1.616  -0.201 -1.515 C5   LNR 6  
LNR C3   C3   C 0 1 Y N N -2.567 25.157 4.930 -0.758 0.149  -1.637 C3   LNR 7  
LNR O1   O1   O 0 1 N N N -1.265 24.840 4.521 -1.875 0.410  -2.367 O1   LNR 8  
LNR O2   O2   O 0 1 N N N -1.647 25.926 7.035 0.578  0.242  -3.608 O2   LNR 9  
LNR O3   O3   O 0 1 N N N -6.106 24.438 2.542 -1.098 -1.047 2.284  O3   LNR 10 
LNR C8   C8   C 0 1 N N N -7.268 26.310 3.710 0.344  0.852  2.670  C8   LNR 11 
LNR N1   N1   N 0 1 N N N -7.570 26.878 5.062 0.243  0.659  4.123  N1   LNR 12 
LNR H7   H7   H 0 1 N N N -6.953 24.257 4.408 0.964  -1.176 2.296  H7   LNR 13 
LNR H2   H2   H 0 1 N N N -3.633 24.514 3.129 -1.813 0.027  0.221  H2   LNR 14 
LNR H6   H6   H 0 1 N N N -6.140 26.107 6.369 2.401  -0.589 0.434  H6   LNR 15 
LNR H5   H5   H 0 1 N N N -4.109 26.495 7.747 2.579  -0.267 -1.999 H5   LNR 16 
LNR HO1  HO1  H 0 1 N N N -1.239 24.768 3.574 -2.232 -0.443 -2.647 HO1  LNR 17 
LNR HO2  HO2  H 0 1 N N N -0.868 25.974 6.494 0.470  -0.629 -4.014 HO2  LNR 18 
LNR HO3  HO3  H 0 1 N N N -6.046 25.135 1.899 -1.760 -0.415 1.975  HO3  LNR 19 
LNR H81  1H8  H 0 1 N N N -8.215 26.048 3.216 -0.438 1.533  2.339  H81  LNR 20 
LNR H82  2H8  H 0 1 N N N -6.722 27.060 3.119 1.319  1.273  2.427  H82  LNR 21 
LNR HN11 1HN1 H 0 0 N N N -6.837 27.503 5.332 0.356  1.569  4.545  HN11 LNR 22 
LNR HN12 2HN1 H 0 0 N N N -7.637 26.136 5.729 -0.704 0.368  4.312  HN12 LNR 23 
# 
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 
LNR C7 C1   SING N N 1  
LNR C7 O3   SING N N 2  
LNR C7 C8   SING N N 3  
LNR C7 H7   SING N N 4  
LNR C1 C2   DOUB Y N 5  
LNR C1 C6   SING Y N 6  
LNR C4 C5   SING Y N 7  
LNR C4 C3   DOUB Y N 8  
LNR C4 O2   SING N N 9  
LNR C2 C3   SING Y N 10 
LNR C2 H2   SING N N 11 
LNR C6 C5   DOUB Y N 12 
LNR C6 H6   SING N N 13 
LNR C5 H5   SING N N 14 
LNR C3 O1   SING N N 15 
LNR O1 HO1  SING N N 16 
LNR O2 HO2  SING N N 17 
LNR O3 HO3  SING N N 18 
LNR C8 N1   SING N N 19 
LNR C8 H81  SING N N 20 
LNR C8 H82  SING N N 21 
LNR N1 HN11 SING N N 22 
LNR N1 HN12 SING N N 23 
# 
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 
LNR SMILES           ACDLabs              10.04 Oc1ccc(cc1O)C(O)CN                                                           
LNR InChI            InChI                1.02b InChI=1/C8H11NO3/c9-4-8(12)5-1-2-6(10)7(11)3-5/h1-3,8,10-12H,4,9H2/t8-/m1/s1 
LNR InChIKey         InChI                1.02b SFLSHLFXELFNJZ-MRVPVSSYBN                                                    
LNR SMILES_CANONICAL CACTVS               3.341 NC[C@@H](O)c1ccc(O)c(O)c1                                                    
LNR SMILES           CACTVS               3.341 NC[CH](O)c1ccc(O)c(O)c1                                                      
LNR SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 c1cc(c(cc1[C@@H](CN)O)O)O                                                    
LNR SMILES           "OpenEye OEToolkits" 1.5.0 c1cc(c(cc1C(CN)O)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 
LNR "SYSTEMATIC NAME" ACDLabs              10.04 4-[(1S)-2-amino-1-hydroxyethyl]benzene-1,2-diol  
LNR "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 4-[(1S)-2-amino-1-hydroxy-ethyl]benzene-1,2-diol 
# 
