data_34D
# 
_chem_comp.id                                    34D 
_chem_comp.name                                  3,5-DIHYDROXYBENZOATE 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C7 H6 O4" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2005-07-25 
_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                        154.120 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     34D 
_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        2BX7 
_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 
34D C2 C2 C 0 1 Y N N 4.519 16.685 22.632 0.063  1.186  -0.007 C2 34D 1  
34D C3 C3 C 0 1 Y N N 4.763 17.571 21.609 -1.321 1.237  -0.023 C3 34D 2  
34D O3 O3 O 0 1 N N N 5.923 17.424 20.951 -1.957 2.438  -0.028 O3 34D 3  
34D C4 C4 C 0 1 Y N N 3.805 18.590 21.311 -2.060 0.063  -0.027 C4 34D 4  
34D C5 C5 C 0 1 Y N N 2.610 18.730 22.033 -1.417 -1.167 -0.022 C5 34D 5  
34D C1 C1 C 0 1 Y N N 3.320 16.802 23.365 0.714  -0.048 -0.008 C1 34D 6  
34D C6 C6 C 0 1 Y N N 2.374 17.805 23.096 -0.034 -1.227 -0.012 C6 34D 7  
34D C  C  C 0 1 N N N 3.115 15.853 24.524 2.190  -0.107 0.003  C  34D 8  
34D O1 O1 O 0 1 N N N 3.144 16.447 25.634 2.755  -1.182 0.008  O1 34D 9  
34D O2 O2 O 0 1 N N N 2.974 14.605 24.395 2.910  1.032  0.007  O2 34D 10 
34D O5 O5 O 0 1 N N N 1.708 19.716 21.725 -2.146 -2.314 -0.026 O5 34D 11 
34D H2 H2 H 0 1 N N N 5.234 15.912 22.870 0.637  2.101  -0.004 H2 34D 12 
34D H3 H3 H 0 1 N N N 5.755 17.389 20.017 -2.093 2.686  0.897  H3 34D 13 
34D H4 H4 H 0 1 N N N 4.008 19.276 20.502 -3.140 0.106  -0.034 H4 34D 14 
34D H6 H6 H 0 1 N N N 1.474 17.876 23.689 0.466  -2.184 -0.009 H6 34D 15 
34D HA HA H 0 1 N N N 2.896 14.204 25.253 3.876  0.993  0.014  HA 34D 16 
34D H5 H5 H 0 1 N N N 1.499 20.211 22.509 -2.302 -2.549 0.899  H5 34D 17 
# 
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 
34D C2 C3 DOUB Y N 1  
34D C2 C1 SING Y N 2  
34D C2 H2 SING N N 3  
34D C3 O3 SING N N 4  
34D C3 C4 SING Y N 5  
34D O3 H3 SING N N 6  
34D C4 C5 DOUB Y N 7  
34D C4 H4 SING N N 8  
34D C5 C6 SING Y N 9  
34D C5 O5 SING N N 10 
34D C1 C6 DOUB Y N 11 
34D C1 C  SING N N 12 
34D C6 H6 SING N N 13 
34D C  O1 DOUB N N 14 
34D C  O2 SING N N 15 
34D O2 HA SING N N 16 
34D O5 H5 SING N N 17 
# 
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 
34D SMILES           ACDLabs              10.04 O=C(O)c1cc(O)cc(O)c1                                                 
34D InChI            InChI                1.02b InChI=1/C7H6O4/c8-5-1-4(7(10)11)2-6(9)3-5/h1-3,8-9H,(H,10,11)/f/h10H 
34D InChIKey         InChI                1.02b UYEMGAFJOZZIFP-KZFATGLACD                                            
34D SMILES_CANONICAL CACTVS               3.341 OC(=O)c1cc(O)cc(O)c1                                                 
34D SMILES           CACTVS               3.341 OC(=O)c1cc(O)cc(O)c1                                                 
34D SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 c1c(cc(cc1O)O)C(=O)O                                                 
34D SMILES           "OpenEye OEToolkits" 1.5.0 c1c(cc(cc1O)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 
34D "SYSTEMATIC NAME" ACDLabs              10.04 "3,5-dihydroxybenzoic acid" 
34D "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "3,5-dihydroxybenzoic acid" 
# 
