data_3HP
# 
_chem_comp.id                                    3HP 
_chem_comp.name                                  3-HYDROXYPHENYLACETATE 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C8 H8 O3" 
_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                        152.147 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     3HP 
_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        3PCE 
_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 
3HP C8  C8  C 0 1 N N N -42.068 -13.901 13.762 -0.185 0.136  2.385  C8  3HP 1  
3HP O1  O1  O 0 1 N N N -43.155 -13.291 13.920 -0.204 1.256  1.931  O1  3HP 2  
3HP O2  O2  O 0 1 N N N -41.712 -14.946 14.411 -0.404 -0.060 3.694  O2  3HP 3  
3HP C7  C7  C 0 1 N N N -41.127 -13.270 12.756 0.082  -1.038 1.480  C7  3HP 4  
3HP C1  C1  C 0 1 Y N N -41.100 -13.956 11.399 0.292  -0.549 0.071  C1  3HP 5  
3HP C2  C2  C 0 1 Y N N -42.091 -13.871 10.408 -0.783 -0.436 -0.787 C2  3HP 6  
3HP C3  C3  C 0 1 Y N N -41.861 -14.501 9.163  -0.589 0.019  -2.084 C3  3HP 7  
3HP C4  C4  C 0 1 Y N N -40.700 -15.232 8.916  0.686  0.349  -2.517 C4  3HP 8  
3HP C5  C5  C 0 1 Y N N -39.737 -15.315 9.895  1.760  0.228  -1.656 C5  3HP 9  
3HP C6  C6  C 0 1 Y N N -39.920 -14.676 11.136 1.563  -0.220 -0.363 C6  3HP 10 
3HP O3  O3  O 0 1 N N N -42.872 -14.524 8.210  -1.646 0.136  -2.929 O3  3HP 11 
3HP HO2 HO2 H 0 1 N N N -40.890 -15.407 14.291 -0.576 0.693  4.275  HO2 3HP 12 
3HP H71 1H7 H 0 1 N N N -41.356 -12.185 12.637 0.975  -1.562 1.820  H71 3HP 13 
3HP H72 2H7 H 0 1 N N N -40.096 -13.203 13.177 -0.769 -1.718 1.506  H72 3HP 14 
3HP H2  H2  H 0 1 N N N -43.027 -13.322 10.602 -1.775 -0.693 -0.448 H2  3HP 15 
3HP H4  H4  H 0 1 N N N -40.544 -15.742 7.950  0.840  0.700  -3.527 H4  3HP 16 
3HP H5  H5  H 0 1 N N N -38.820 -15.892 9.685  2.753  0.484  -1.993 H5  3HP 17 
3HP H6  H6  H 0 1 N N N -39.133 -14.739 11.907 2.404  -0.314 0.308  H6  3HP 18 
3HP HO3 HO3 H 0 1 N N N -42.717 -14.947 7.373  -1.735 -0.710 -3.386 HO3 3HP 19 
# 
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 
3HP C8 O1  DOUB N N 1  
3HP C8 O2  SING N N 2  
3HP C8 C7  SING N N 3  
3HP O2 HO2 SING N N 4  
3HP C7 C1  SING N N 5  
3HP C7 H71 SING N N 6  
3HP C7 H72 SING N N 7  
3HP C1 C2  SING Y N 8  
3HP C1 C6  DOUB Y N 9  
3HP C2 C3  DOUB Y N 10 
3HP C2 H2  SING N N 11 
3HP C3 C4  SING Y N 12 
3HP C3 O3  SING N N 13 
3HP C4 C5  DOUB Y N 14 
3HP C4 H4  SING N N 15 
3HP C5 C6  SING Y N 16 
3HP C5 H5  SING N N 17 
3HP C6 H6  SING N N 18 
3HP O3 HO3 SING N N 19 
# 
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 
3HP SMILES           ACDLabs              10.04 O=C(O)Cc1cc(O)ccc1                                                     
3HP InChI            InChI                1.02b InChI=1/C8H8O3/c9-7-3-1-2-6(4-7)5-8(10)11/h1-4,9H,5H2,(H,10,11)/f/h10H 
3HP InChIKey         InChI                1.02b FVMDYYGIDFPZAX-KZFATGLACR                                              
3HP SMILES_CANONICAL CACTVS               3.341 OC(=O)Cc1cccc(O)c1                                                     
3HP SMILES           CACTVS               3.341 OC(=O)Cc1cccc(O)c1                                                     
3HP SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 c1cc(cc(c1)O)CC(=O)O                                                   
3HP SMILES           "OpenEye OEToolkits" 1.5.0 c1cc(cc(c1)O)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 
3HP "SYSTEMATIC NAME" ACDLabs              10.04 "(3-hydroxyphenyl)acetic acid"     
3HP "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "2-(3-hydroxyphenyl)ethanoic acid" 
# 
