data_CIN
# 
_chem_comp.id                                    CIN 
_chem_comp.name                                  "4-CARBOXYCINNAMIC ACID" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C10 H8 O4" 
_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                        192.168 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     CIN 
_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        1HAB 
_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 
CIN C1    C1    C 0 1 Y N N 33.721 17.089 2.323  -0.447 -0.000 0.392  C1    CIN 1  
CIN C2    C2    C 0 1 Y N N 33.450 15.982 3.127  -1.541 0.000  -0.479 C2    CIN 2  
CIN C3    C3    C 0 1 Y N N 33.613 16.052 4.494  -1.336 0.000  -1.840 C3    CIN 3  
CIN C4    C4    C 0 1 Y N N 34.050 17.230 5.080  -0.035 -0.000 -2.351 C4    CIN 4  
CIN C5    C5    C 0 1 Y N N 34.317 18.323 4.291  1.057  -0.001 -1.481 C5    CIN 5  
CIN C6    C6    C 0 1 Y N N 34.133 18.266 2.912  0.854  0.005  -0.120 C6    CIN 6  
CIN "C1'" "C1'" C 0 1 N N N 33.578 17.085 0.814  -0.665 -0.000 1.848  "C1'" CIN 7  
CIN "C2'" "C2'" C 0 1 N N N 33.187 16.074 0.089  0.389  -0.000 2.688  "C2'" CIN 8  
CIN "C3'" "C3'" C 0 1 N N N 33.086 16.194 -1.422 0.172  -0.000 4.136  "C3'" CIN 9  
CIN "C4'" "C4'" C 0 1 N N N 34.198 17.234 6.597  0.183  -0.000 -3.812 "C4'" CIN 10 
CIN "O1'" "O1'" O 0 1 N N N 32.173 15.662 -2.053 -0.959 -0.000 4.581  "O1'" CIN 11 
CIN "O2'" "O2'" O 0 1 N N N 34.115 16.849 -1.964 1.227  -0.000 4.976  "O2'" CIN 12 
CIN "O3'" "O3'" O 0 1 N N N 34.673 18.174 7.216  -0.766 -0.000 -4.569 "O3'" CIN 13 
CIN "O4'" "O4'" O 0 1 N N N 33.815 16.103 7.194  1.437  -0.000 -4.305 "O4'" CIN 14 
CIN H2    H2    H 0 1 N N N 33.102 15.038 2.675  -2.546 0.000  -0.084 H2    CIN 15 
CIN H3    H3    H 0 1 N N N 33.395 15.168 5.117  -2.180 0.000  -2.513 H3    CIN 16 
CIN H5    H5    H 0 1 N N N 34.680 19.250 4.766  2.062  -0.001 -1.877 H5    CIN 17 
CIN H6    H6    H 0 1 N N N 34.314 19.155 2.285  1.699  0.005  0.552  H6    CIN 18 
CIN "H1'" "H1'" H 0 1 N N N 33.788 17.939 0.149  -1.670 0.000  2.244  "H1'" CIN 19 
CIN "H2'" "H2'" H 0 1 N N N 32.960 15.188 0.705  1.394  -0.000 2.293  "H2'" CIN 20 
CIN HO2   HO2   H 0 1 N N N 34.052 16.924 -2.909 1.084  -0.000 5.933  HO2   CIN 21 
CIN HO4   HO4   H 0 1 N N N 33.907 16.106 8.140  1.580  -0.000 -5.262 HO4   CIN 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 
CIN C1    C2    DOUB Y N 1  
CIN C1    C6    SING Y N 2  
CIN C1    "C1'" SING N N 3  
CIN C2    C3    SING Y N 4  
CIN C2    H2    SING N N 5  
CIN C3    C4    DOUB Y N 6  
CIN C3    H3    SING N N 7  
CIN C4    C5    SING Y N 8  
CIN C4    "C4'" SING N N 9  
CIN C5    C6    DOUB Y N 10 
CIN C5    H5    SING N N 11 
CIN C6    H6    SING N N 12 
CIN "C1'" "C2'" DOUB N E 13 
CIN "C1'" "H1'" SING N N 14 
CIN "C2'" "C3'" SING N N 15 
CIN "C2'" "H2'" SING N N 16 
CIN "C3'" "O1'" DOUB N N 17 
CIN "C3'" "O2'" SING N N 18 
CIN "C4'" "O3'" DOUB N N 19 
CIN "C4'" "O4'" SING N N 20 
CIN "O2'" HO2   SING N N 21 
CIN "O4'" HO4   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 
CIN SMILES           ACDLabs              10.04 O=C(O)c1ccc(\C=C\C(=O)O)cc1                                                                  
CIN InChI            InChI                1.02b InChI=1/C10H8O4/c11-9(12)6-3-7-1-4-8(5-2-7)10(13)14/h1-6H,(H,11,12)(H,13,14)/b6-3+/f/h11,13H 
CIN InChIKey         InChI                1.02b HAEJSGLKJYIYTB-SNFVWZPKDX                                                                    
CIN SMILES_CANONICAL CACTVS               3.341 OC(=O)/C=C/c1ccc(cc1)C(O)=O                                                                  
CIN SMILES           CACTVS               3.341 OC(=O)C=Cc1ccc(cc1)C(O)=O                                                                    
CIN SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 c1cc(ccc1\C=C\C(=O)O)C(=O)O                                                                  
CIN SMILES           "OpenEye OEToolkits" 1.5.0 c1cc(ccc1C=CC(=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 
CIN "SYSTEMATIC NAME" ACDLabs              10.04 "4-[(E)-2-carboxyethenyl]benzoic acid"            
CIN "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "4-[(E)-3-hydroxy-3-oxo-prop-1-enyl]benzoic acid" 
# 
