data_LDP
# 
_chem_comp.id                                    LDP 
_chem_comp.name                                  L-DOPAMINE 
_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                         DOPAMINE 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     1999-07-08 
_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                     LDP 
_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        5PAH 
_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 
LDP C7   C7   C 0 1 N N N -6.304 25.019 3.531 0.038  -0.707 2.170  C7   LDP 1  
LDP C1   C1   C 0 1 Y N N -5.049 25.235 4.500 0.189  -0.411 0.701  C1   LDP 2  
LDP C4   C4   C 0 1 Y N N -2.822 25.672 6.381 0.472  0.133  -1.999 C4   LDP 3  
LDP C2   C2   C 0 1 Y N N -3.651 24.922 4.067 -0.932 -0.299 -0.098 C2   LDP 4  
LDP C6   C6   C 0 1 Y N N -5.265 25.768 5.893 1.449  -0.256 0.154  C6   LDP 5  
LDP C5   C5   C 0 1 Y N N -4.181 25.977 6.795 1.593  0.015  -1.193 C5   LDP 6  
LDP C3   C3   C 0 1 Y N N -2.534 25.138 5.001 -0.796 -0.022 -1.449 C3   LDP 7  
LDP O1   O1   O 0 1 N N N -1.228 24.868 4.659 -1.899 0.092  -2.236 O1   LDP 8  
LDP O2   O2   O 0 1 N N N -1.814 25.890 7.294 0.611  0.399  -3.326 O2   LDP 9  
LDP C8   C8   C 0 1 N N N -7.468 26.148 3.682 -0.063 0.606  2.948  C8   LDP 10 
LDP N1   N1   N 0 1 N N N -7.988 26.278 5.107 -0.210 0.318  4.380  N1   LDP 11 
LDP H71  1H7  H 0 1 N N N -5.969 24.944 2.470 0.905  -1.268 2.519  H71  LDP 12 
LDP H72  2H7  H 0 1 N N N -6.731 23.998 3.668 -0.864 -1.296 2.332  H72  LDP 13 
LDP H2   H2   H 0 1 N N N -3.443 24.531 3.056 -1.916 -0.421 0.331  H2   LDP 14 
LDP H6   H6   H 0 1 N N N -6.269 26.018 6.272 2.324  -0.348 0.781  H6   LDP 15 
LDP H5   H5   H 0 1 N N N -4.391 26.370 7.803 2.578  0.135  -1.618 H5   LDP 16 
LDP HO1  HO1  H 0 1 N N N -1.046 24.531 3.789 -2.092 -0.791 -2.577 HO1  LDP 17 
LDP HO2  HO2  H 0 1 N N N -0.925 25.690 7.023 0.673  -0.452 -3.777 HO2  LDP 18 
LDP H81  1H8  H 0 1 N N N -7.119 27.133 3.293 -0.930 1.168  2.599  H81  LDP 19 
LDP H82  2H8  H 0 1 N N N -8.303 25.956 2.969 0.839  1.195  2.786  H82  LDP 20 
LDP HN11 1HN1 H 0 0 N N N -8.717 26.985 5.201 -0.274 1.208  4.851  HN11 LDP 21 
LDP HN12 2HN1 H 0 0 N N N -7.223 26.453 5.759 -1.105 -0.134 4.495  HN12 LDP 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 
LDP C7 C1   SING N N 1  
LDP C7 C8   SING N N 2  
LDP C7 H71  SING N N 3  
LDP C7 H72  SING N N 4  
LDP C1 C2   DOUB Y N 5  
LDP C1 C6   SING Y N 6  
LDP C4 C5   SING Y N 7  
LDP C4 C3   DOUB Y N 8  
LDP C4 O2   SING N N 9  
LDP C2 C3   SING Y N 10 
LDP C2 H2   SING N N 11 
LDP C6 C5   DOUB Y N 12 
LDP C6 H6   SING N N 13 
LDP C5 H5   SING N N 14 
LDP C3 O1   SING N N 15 
LDP O1 HO1  SING N N 16 
LDP O2 HO2  SING N N 17 
LDP C8 N1   SING N N 18 
LDP C8 H81  SING N N 19 
LDP C8 H82  SING N N 20 
LDP N1 HN11 SING N N 21 
LDP N1 HN12 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 
LDP SMILES           ACDLabs              10.04 Oc1ccc(cc1O)CCN                                                   
LDP InChI            InChI                1.02b InChI=1/C8H11NO2/c9-4-3-6-1-2-7(10)8(11)5-6/h1-2,5,10-11H,3-4,9H2 
LDP InChIKey         InChI                1.02b VYFYYTLLBUKUHU-UHFFFAOYAA                                         
LDP SMILES_CANONICAL CACTVS               3.341 NCCc1ccc(O)c(O)c1                                                 
LDP SMILES           CACTVS               3.341 NCCc1ccc(O)c(O)c1                                                 
LDP SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 c1cc(c(cc1CCN)O)O                                                 
LDP SMILES           "OpenEye OEToolkits" 1.5.0 c1cc(c(cc1CCN)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 
LDP "SYSTEMATIC NAME" ACDLabs              10.04 4-(2-aminoethyl)benzene-1,2-diol 
LDP "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 4-(2-aminoethyl)benzene-1,2-diol 
# 
