data_SN1
# 
_chem_comp.id                                    SN1 
_chem_comp.name                                  "2,4-DIHYDROXY-TRANS CINNAMIC ACID" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C9 H8 O4" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2001-10-05 
_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                        180.157 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     SN1 
_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        1K2I 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  EBI 
# 
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 
SN1 CA2 CA2 C 0 1 N N N 27.661 1.866 38.586 0.550  -0.000 2.025  CA2 SN1 1  
SN1 CB2 CB2 C 0 1 N N N 26.966 2.704 39.352 -0.439 0.010  1.103  CB2 SN1 2  
SN1 CG  CG  C 0 1 Y N N 27.089 2.951 40.792 -0.109 0.013  -0.325 CG  SN1 3  
SN1 CD1 CD1 C 0 1 Y N N 26.624 4.162 41.326 -1.134 0.019  -1.287 CD1 SN1 4  
SN1 CE1 CE1 C 0 1 Y N N 26.716 4.399 42.679 -0.810 0.027  -2.632 CE1 SN1 5  
SN1 CD2 CD2 C 0 1 Y N N 27.654 2.002 41.636 1.229  0.004  -0.739 CD2 SN1 6  
SN1 CE2 CE2 C 0 1 Y N N 27.744 2.242 43.002 1.533  0.006  -2.070 CE2 SN1 7  
SN1 CZ  CZ  C 0 1 Y N N 27.269 3.447 43.513 0.520  0.018  -3.024 CZ  SN1 8  
SN1 OH1 OH1 O 0 1 N N N 27.337 3.720 44.858 0.836  0.021  -4.344 OH1 SN1 9  
SN1 OH2 OH2 O 0 1 N N N 26.066 5.113 40.505 -2.434 0.028  -0.898 OH2 SN1 10 
SN1 C2  C2  C 0 1 N N N 27.341 1.776 37.156 0.232  -0.003 3.405  C2  SN1 11 
SN1 O2  O2  O 0 1 N N N 26.959 0.737 36.612 -0.931 0.004  3.761  O2  SN1 12 
SN1 O1  O1  O 0 1 N Y N 27.444 2.938 36.533 1.219  -0.015 4.325  O1  SN1 13 
SN1 HA2 HA2 H 0 1 N N N 28.446 1.287 39.100 1.583  -0.007 1.710  HA2 SN1 14 
SN1 HB2 HB2 H 0 1 N N N 26.222 3.241 38.739 -1.471 0.017  1.419  HB2 SN1 15 
SN1 HE1 HE1 H 0 1 N N N 26.346 5.351 43.094 -1.593 0.036  -3.377 HE1 SN1 16 
SN1 HD2 HD2 H 0 1 N N N 28.032 1.053 41.219 2.020  -0.004 -0.004 HD2 SN1 17 
SN1 HE2 HE2 H 0 1 N N N 28.186 1.485 43.672 2.566  -0.000 -2.384 HE2 SN1 18 
SN1 HH1 HH1 H 0 1 N N N 27.717 3.065 45.431 0.893  -0.904 -4.620 HH1 SN1 19 
SN1 HH2 HH2 H 0 1 N N N 25.751 5.933 40.866 -2.710 -0.895 -0.825 HH2 SN1 20 
SN1 HO1 HO1 H 0 1 N N N 27.236 2.879 35.607 0.792  -0.015 5.193  HO1 SN1 21 
# 
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 
SN1 CA2 CB2 DOUB N E 1  
SN1 CA2 C2  SING N N 2  
SN1 CA2 HA2 SING N N 3  
SN1 CB2 CG  SING N N 4  
SN1 CB2 HB2 SING N N 5  
SN1 CG  CD1 DOUB Y N 6  
SN1 CG  CD2 SING Y N 7  
SN1 CD1 CE1 SING Y N 8  
SN1 CD1 OH2 SING N N 9  
SN1 CE1 CZ  DOUB Y N 10 
SN1 CE1 HE1 SING N N 11 
SN1 CD2 CE2 DOUB Y N 12 
SN1 CD2 HD2 SING N N 13 
SN1 CE2 CZ  SING Y N 14 
SN1 CE2 HE2 SING N N 15 
SN1 CZ  OH1 SING N N 16 
SN1 OH1 HH1 SING N N 17 
SN1 OH2 HH2 SING N N 18 
SN1 C2  O2  DOUB N N 19 
SN1 C2  O1  SING N N 20 
SN1 O1  HO1 SING N N 21 
# 
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 
SN1 SMILES           ACDLabs              10.04 O=C(O)/C=C/c1ccc(O)cc1O                                                            
SN1 InChI            InChI                1.02b InChI=1/C9H8O4/c10-7-3-1-6(8(11)5-7)2-4-9(12)13/h1-5,10-11H,(H,12,13)/b4-2+/f/h12H 
SN1 InChIKey         InChI                1.02b HGEFWFBFQKWVMY-HBKQKVCHDY                                                          
SN1 SMILES_CANONICAL CACTVS               3.341 OC(=O)\C=C\c1ccc(O)cc1O                                                            
SN1 SMILES           CACTVS               3.341 OC(=O)C=Cc1ccc(O)cc1O                                                              
SN1 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 c1cc(c(cc1O)O)\C=C\C(=O)O                                                          
SN1 SMILES           "OpenEye OEToolkits" 1.5.0 c1cc(c(cc1O)O)C=CC(=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 
SN1 "SYSTEMATIC NAME" ACDLabs              10.04 "(2E)-3-(2,4-dihydroxyphenyl)prop-2-enoic acid" 
SN1 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "(E)-3-(2,4-dihydroxyphenyl)prop-2-enoic acid"  
# 
