data_HCI
# 
_chem_comp.id                                    HCI 
_chem_comp.name                                  "HYDROCINNAMIC ACID" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C9 H10 O2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         "3PP; 3-PHENYLPROPIONIC ACID" 
_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                        150.174 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     HCI 
_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        1AHX 
_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 
HCI C1    C1    C 0 1 N N N 10.468 26.912 23.727 -0.000 -0.113 2.847  C1    HCI 1  
HCI O1    O1    O 0 1 N N N 10.306 26.399 24.821 0.003  1.055  3.155  O1    HCI 2  
HCI O2    O2    O 0 1 N N N 11.636 26.944 23.185 -0.003 -1.058 3.799  O2    HCI 3  
HCI C2    C2    C 0 1 N N N 9.195  27.513 23.055 -0.001 -0.508 1.392  C2    HCI 4  
HCI C3    C3    C 0 1 N N N 9.346  29.028 22.672 0.002  0.750  0.522  C3    HCI 5  
HCI "C1'" "C1'" C 0 1 Y N N 9.166  29.979 23.848 0.001  0.354  -0.931 "C1'" HCI 6  
HCI "C2'" "C2'" C 0 1 Y N N 7.976  30.674 24.069 -1.196 0.177  -1.598 "C2'" HCI 7  
HCI "C3'" "C3'" C 0 1 Y N N 7.854  31.422 25.245 -1.197 -0.184 -2.932 "C3'" HCI 8  
HCI "C4'" "C4'" C 0 1 Y N N 8.944  31.729 26.053 -0.001 -0.370 -3.599 "C4'" HCI 9  
HCI "C5'" "C5'" C 0 1 Y N N 10.155 31.080 25.826 1.196  -0.192 -2.933 "C5'" HCI 10 
HCI "C6'" "C6'" C 0 1 Y N N 10.233 30.237 24.716 1.197  0.174  -1.600 "C6'" HCI 11 
HCI HO2   HO2   H 0 1 N N N 11.762 27.343 22.332 -0.002 -0.805 4.732  HO2   HCI 12 
HCI H21   1H2   H 0 1 N N N 8.894  26.909 22.167 0.886  -1.102 1.177  H21   HCI 13 
HCI H22   2H2   H 0 1 N N N 8.297  27.355 23.697 -0.893 -1.096 1.177  H22   HCI 14 
HCI H31   1H3   H 0 1 N N N 10.322 29.209 22.165 -0.885 1.344  0.738  H31   HCI 15 
HCI H32   2H3   H 0 1 N N N 8.651  29.294 21.841 0.894  1.337  0.738  H32   HCI 16 
HCI "H2'" "H2'" H 0 1 N N N 7.154  30.633 23.334 -2.131 0.322  -1.077 "H2'" HCI 17 
HCI "H3'" "H3'" H 0 1 N N N 6.857  31.784 25.547 -2.133 -0.323 -3.453 "H3'" HCI 18 
HCI "H4'" "H4'" H 0 1 N N N 8.849  32.474 26.860 -0.002 -0.654 -4.641 "H4'" HCI 19 
HCI "H5'" "H5'" H 0 1 N N N 11.017 31.227 26.497 2.131  -0.337 -3.454 "H5'" HCI 20 
HCI "H6'" "H6'" H 0 1 N N N 11.198 29.743 24.512 2.133  0.313  -1.079 "H6'" HCI 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 
HCI C1    O1    DOUB N N 1  
HCI C1    O2    SING N N 2  
HCI C1    C2    SING N N 3  
HCI O2    HO2   SING N N 4  
HCI C2    C3    SING N N 5  
HCI C2    H21   SING N N 6  
HCI C2    H22   SING N N 7  
HCI C3    "C1'" SING N N 8  
HCI C3    H31   SING N N 9  
HCI C3    H32   SING N N 10 
HCI "C1'" "C2'" DOUB Y N 11 
HCI "C1'" "C6'" SING Y N 12 
HCI "C2'" "C3'" SING Y N 13 
HCI "C2'" "H2'" SING N N 14 
HCI "C3'" "C4'" DOUB Y N 15 
HCI "C3'" "H3'" SING N N 16 
HCI "C4'" "C5'" SING Y N 17 
HCI "C4'" "H4'" SING N N 18 
HCI "C5'" "C6'" DOUB Y N 19 
HCI "C5'" "H5'" SING N N 20 
HCI "C6'" "H6'" 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 
HCI SMILES           ACDLabs              10.04 O=C(O)CCc1ccccc1                                                        
HCI InChI            InChI                1.02b InChI=1/C9H10O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-5H,6-7H2,(H,10,11)/f/h10H 
HCI InChIKey         InChI                1.02b XMIIGOLPHOKFCH-KZFATGLACR                                               
HCI SMILES_CANONICAL CACTVS               3.341 OC(=O)CCc1ccccc1                                                        
HCI SMILES           CACTVS               3.341 OC(=O)CCc1ccccc1                                                        
HCI SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 c1ccc(cc1)CCC(=O)O                                                      
HCI SMILES           "OpenEye OEToolkits" 1.5.0 c1ccc(cc1)CCC(=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 
HCI "SYSTEMATIC NAME" ACDLabs              10.04 "3-phenylpropanoic acid" 
HCI "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "3-phenylpropanoic acid" 
# 
