data_AHC
# 
_chem_comp.id                                    AHC 
_chem_comp.name                                  "4-AMINOHYDROCINNAMIC ACID" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C9 H11 N O2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_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                        165.189 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     AHC 
_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        2AY1 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  PDBJ 
# 
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 
AHC CA   CA   C 0 1 N N N 103.363 46.448 11.704 0.001  0.512  -1.830 CA   AHC 1  
AHC C    C    C 0 1 N N N 102.886 47.149 12.962 0.000  0.176  -3.299 C    AHC 2  
AHC OT1  OT1  O 0 1 N N N 103.340 46.770 14.056 -0.003 -0.978 -3.655 OT1  AHC 3  
AHC OT2  OT2  O 0 1 N N N 102.059 48.082 12.867 0.004  1.159  -4.212 OT2  AHC 4  
AHC CB   CB   C 0 1 N N N 102.229 46.093 10.744 -0.002 -0.780 -1.011 CB   AHC 5  
AHC CG   CG   C 0 1 Y N N 101.344 44.973 11.226 -0.001 -0.443 0.457  CG   AHC 6  
AHC CD1  CD1  C 0 1 Y N N 101.543 43.668 10.784 -1.199 -0.285 1.130  CD1  AHC 7  
AHC CD2  CD2  C 0 1 Y N N 100.299 45.224 12.101 1.197  -0.294 1.129  CD2  AHC 8  
AHC CE1  CE1  C 0 1 Y N N 100.710 42.634 11.212 -1.202 0.022  2.476  CE1  AHC 9  
AHC CE2  CE2  C 0 1 Y N N 99.469  44.196 12.530 1.202  0.019  2.474  CE2  AHC 10 
AHC CZ   CZ   C 0 1 Y N N 99.664  42.891 12.089 0.000  0.174  3.154  CZ   AHC 11 
AHC NH   NH   N 0 1 N N N 98.769  41.792 12.558 0.001  0.486  4.516  NH   AHC 12 
AHC HA1  1HA  H 0 1 N N N 104.145 47.050 11.187 -0.886 1.097  -1.590 HA1  AHC 13 
AHC HA2  2HA  H 0 1 N N N 103.964 45.544 11.957 0.893  1.091  -1.590 HA2  AHC 14 
AHC HO2  HO2  H 0 1 N N N 101.760 48.521 13.654 0.003  0.944  -5.155 HO2  AHC 15 
AHC HB1  1HB  H 0 1 N N N 101.621 46.996 10.505 0.885  -1.365 -1.251 HB1  AHC 16 
AHC HB2  2HB  H 0 1 N N N 102.632 45.863 9.730  -0.894 -1.358 -1.251 HB2  AHC 17 
AHC HD1  HD1  H 0 1 N N N 102.369 43.450 10.087 -2.134 -0.403 0.602  HD1  AHC 18 
AHC HD2  HD2  H 0 1 N N N 100.126 46.252 12.459 2.131  -0.418 0.601  HD2  AHC 19 
AHC HE1  HE1  H 0 1 N N N 100.879 41.604 10.854 -2.137 0.145  3.000  HE1  AHC 20 
AHC HE2  HE2  H 0 1 N N N 98.645  44.418 13.229 2.139  0.137  2.999  HE2  AHC 21 
AHC HNH1 1HNH H 0 0 N N N 98.000  41.980 13.202 0.842  0.591  4.988  HNH1 AHC 22 
AHC HNH2 2HNH H 0 0 N N N 99.351  41.060 12.964 -0.837 0.602  4.987  HNH2 AHC 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 
AHC CA  C    SING N N 1  
AHC CA  CB   SING N N 2  
AHC CA  HA1  SING N N 3  
AHC CA  HA2  SING N N 4  
AHC C   OT1  DOUB N N 5  
AHC C   OT2  SING N N 6  
AHC OT2 HO2  SING N N 7  
AHC CB  CG   SING N N 8  
AHC CB  HB1  SING N N 9  
AHC CB  HB2  SING N N 10 
AHC CG  CD1  DOUB Y N 11 
AHC CG  CD2  SING Y N 12 
AHC CD1 CE1  SING Y N 13 
AHC CD1 HD1  SING N N 14 
AHC CD2 CE2  DOUB Y N 15 
AHC CD2 HD2  SING N N 16 
AHC CE1 CZ   DOUB Y N 17 
AHC CE1 HE1  SING N N 18 
AHC CE2 CZ   SING Y N 19 
AHC CE2 HE2  SING N N 20 
AHC CZ  NH   SING N N 21 
AHC NH  HNH1 SING N N 22 
AHC NH  HNH2 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 
AHC SMILES           ACDLabs              10.04 O=C(O)CCc1ccc(N)cc1                                                                
AHC InChI            InChI                1.02b InChI=1/C9H11NO2/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-2,4-5H,3,6,10H2,(H,11,12)/f/h11H 
AHC InChIKey         InChI                1.02b WXOHKMNWMKZMND-WXRBYKJCCL                                                          
AHC SMILES_CANONICAL CACTVS               3.341 Nc1ccc(CCC(O)=O)cc1                                                                
AHC SMILES           CACTVS               3.341 Nc1ccc(CCC(O)=O)cc1                                                                
AHC SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 c1cc(ccc1CCC(=O)O)N                                                                
AHC SMILES           "OpenEye OEToolkits" 1.5.0 c1cc(ccc1CCC(=O)O)N                                                                
# 
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 
AHC "SYSTEMATIC NAME" ACDLabs              10.04 "3-(4-aminophenyl)propanoic acid" 
AHC "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "3-(4-aminophenyl)propanoic acid" 
# 
