data_IM3
# 
_chem_comp.id                                    IM3 
_chem_comp.name                                  "(2E)-3-(3,4-DIHYDROXYPHENYL)-2-IMINOPROPANOIC ACID" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C9 H9 N O4" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         IMINO-DOPA 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2006-12-14 
_chem_comp.pdbx_modified_date                    2008-10-14 
_chem_comp.pdbx_ambiguous_flag                   ? 
_chem_comp.pdbx_release_status                   REL 
_chem_comp.pdbx_replaced_by                      ? 
_chem_comp.pdbx_replaces                         ? 
_chem_comp.formula_weight                        195.172 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     IM3 
_chem_comp.pdbx_model_coordinates_details        ? 
_chem_comp.pdbx_model_coordinates_missing_flag   N 
_chem_comp.pdbx_ideal_coordinates_details        "OpenEye/OEToolkits V1.4.2" 
_chem_comp.pdbx_ideal_coordinates_missing_flag   N 
_chem_comp.pdbx_model_coordinates_db_code        ? 
_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 
IM3 OXT OXT O 0 1 N N N -31.690 59.843 -17.566 6.109  -0.271 1.614  OXT IM3 1  
IM3 C   C   C 0 1 N N N -30.938 58.832 -17.676 6.225  -1.084 0.721  C   IM3 2  
IM3 O   O   O 0 1 N N N -31.043 57.997 -18.600 7.246  -1.920 0.491  O   IM3 3  
IM3 CA  CA  C 0 1 N N N -29.863 58.591 -16.717 5.189  -1.254 -0.348 CA  IM3 4  
IM3 N   N   N 0 1 N N N -29.794 59.319 -15.684 5.286  -0.510 -1.398 N   IM3 5  
IM3 CB  CB  C 0 1 N N N -28.842 57.484 -16.928 4.074  -2.243 -0.112 CB  IM3 6  
IM3 CG  CG  C 0 1 Y N N -27.596 57.905 -17.685 2.921  -1.631 0.608  CG  IM3 7  
IM3 CD2 CD2 C 0 1 Y N N -26.463 58.248 -16.943 2.878  -1.652 2.002  CD2 IM3 8  
IM3 CE2 CE2 C 0 1 Y N N -25.292 58.639 -17.593 1.800  -1.079 2.676  CE2 IM3 9  
IM3 O14 O14 O 0 1 N N N -24.161 58.981 -16.909 1.769  -1.106 4.037  O14 IM3 10 
IM3 CZ  CZ  C 0 1 Y N N -25.276 58.678 -19.076 0.764  -0.484 1.955  CZ  IM3 11 
IM3 OH  OH  O 0 1 N N N -24.119 59.065 -19.684 -0.295 0.079  2.601  OH  IM3 12 
IM3 CE1 CE1 C 0 1 Y N N -26.429 58.319 -19.789 0.807  -0.463 0.561  CE1 IM3 13 
IM3 CD1 CD1 C 0 1 Y N N -27.576 57.932 -19.089 1.885  -1.036 -0.112 CD1 IM3 14 
IM3 HN  HN  H 0 1 N N N -29.013 59.037 -15.127 4.516  -0.706 -2.046 HN  IM3 15 
IM3 HB1 1HB H 0 1 N N N -28.527 57.125 -15.937 3.747  -2.651 -1.081 HB1 IM3 16 
IM3 HB2 2HB H 0 1 N N N -29.336 56.715 -17.540 4.479  -3.103 0.444  HB2 IM3 17 
IM3 HD1 HD1 H 0 1 N N N -28.462 57.649 -19.638 1.910  -1.015 -1.199 HD1 IM3 18 
IM3 HE1 HE1 H 0 1 N N N -26.431 58.341 -20.869 0.003  -0.001 -0.006 HE1 IM3 19 
IM3 HOH HOH H 0 1 N N N -24.266 59.155 -20.618 -0.590 0.875  2.131  HOH IM3 20 
IM3 H14 H14 H 0 1 N N N -23.435 59.060 -17.516 1.075  -0.514 4.369  H14 IM3 21 
IM3 HD2 HD2 H 0 1 N N N -26.494 58.210 -15.864 3.685  -2.115 2.566  HD2 IM3 22 
IM3 HO  HO  H 0 1 N N N -31.756 58.249 -19.175 7.962  -1.824 1.154  HO  IM3 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 
IM3 OXT C   DOUB N N 1  
IM3 C   CA  SING N N 2  
IM3 C   O   SING N N 3  
IM3 O   HO  SING N N 4  
IM3 CA  N   DOUB N N 5  
IM3 CA  CB  SING N N 6  
IM3 N   HN  SING N N 7  
IM3 CB  CG  SING N N 8  
IM3 CB  HB1 SING N N 9  
IM3 CB  HB2 SING N N 10 
IM3 CG  CD1 SING Y N 11 
IM3 CG  CD2 DOUB Y N 12 
IM3 CD2 CE2 SING Y N 13 
IM3 CD2 HD2 SING N N 14 
IM3 CE2 CZ  DOUB Y N 15 
IM3 CE2 O14 SING N N 16 
IM3 O14 H14 SING N N 17 
IM3 CZ  CE1 SING Y N 18 
IM3 CZ  OH  SING N N 19 
IM3 OH  HOH SING N N 20 
IM3 CE1 CD1 DOUB Y N 21 
IM3 CE1 HE1 SING N N 22 
IM3 CD1 HD1 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 
IM3 SMILES           ACDLabs              10.04 O=C(O)C(=[N@H])Cc1cc(O)c(O)cc1                                                                
IM3 InChI            InChI                1.02b InChI=1/C9H9NO4/c10-6(9(13)14)3-5-1-2-7(11)8(12)4-5/h1-2,4,10-12H,3H2,(H,13,14)/b10-6+/f/h13H 
IM3 InChIKey         InChI                1.02b VFINRVRRNHRWEQ-FBBTYEMSDA                                                                     
IM3 SMILES_CANONICAL CACTVS               3.341 OC(=O)C(=N)Cc1ccc(O)c(O)c1                                                                    
IM3 SMILES           CACTVS               3.341 OC(=O)C(=N)Cc1ccc(O)c(O)c1                                                                    
IM3 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 [H]/N=C(\Cc1ccc(c(c1)O)O)/C(=O)O                                                              
IM3 SMILES           "OpenEye OEToolkits" 1.5.0 [H]N=C(Cc1ccc(c(c1)O)O)C(=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 
IM3 "SYSTEMATIC NAME" ACDLabs              10.04 "(2E)-3-(3,4-dihydroxyphenyl)-2-iminopropanoic acid" 
IM3 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "3-(3,4-dihydroxyphenyl)-2-imino-propanoic acid"     
# 
