data_VXX
# 
_chem_comp.id                                    VXX 
_chem_comp.name                                  VANILLATE 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C9 H10 O4" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2006-10-19 
_chem_comp.pdbx_modified_date                    2008-10-14 
_chem_comp.pdbx_ambiguous_flag                   ? 
_chem_comp.pdbx_release_status                   REL 
_chem_comp.pdbx_replaced_by                      ? 
_chem_comp.pdbx_replaces                         ? 
_chem_comp.formula_weight                        182.173 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     VXX 
_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        ? 
_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 
VXX C1   C1   C 0 1 Y N N 10.553 114.381 14.494 2.921  -1.631 0.608  C1   VXX 1  
VXX CO1  CO1  C 0 1 Y N N 10.864 115.448 15.347 1.885  -1.036 -0.112 CO1  VXX 2  
VXX CO2  CO2  C 0 1 Y N N 10.902 113.073 14.825 2.878  -1.652 2.002  CO2  VXX 3  
VXX CM1  CM1  C 0 1 Y N N 11.498 115.215 16.576 0.807  -0.463 0.561  CM1  VXX 4  
VXX CM2  CM2  C 0 1 Y N N 11.552 112.835 16.029 1.800  -1.079 2.676  CM2  VXX 5  
VXX OM   OM   O 0 1 N N N 11.935 111.597 16.448 1.769  -1.106 4.037  OM   VXX 6  
VXX CZ   CZ   C 0 1 Y N N 11.861 113.925 16.928 0.764  -0.484 1.955  CZ   VXX 7  
VXX CC   CC   C 0 1 N N N 9.858  114.657 13.240 4.045  -2.229 -0.094 CC   VXX 8  
VXX CV   CV   C 0 1 N N N 11.616 110.426 15.674 2.367  -0.007 4.722  CV   VXX 9  
VXX O1   O1   O 0 1 N N N 9.546  113.796 12.447 3.977  -2.738 -1.221 O1   VXX 10 
VXX O2   O2   O 0 1 N N N 9.504  116.017 13.063 5.195  -2.159 0.644  O2   VXX 11 
VXX O3   O3   O 0 1 N N N 12.497 113.604 18.097 -0.295 0.079  2.601  O3   VXX 12 
VXX C9   C9   C 0 1 N N N 8.707  116.374 11.937 6.376  -2.715 0.057  C9   VXX 13 
VXX HO1  HO1  H 0 1 N N N 10.608 116.479 15.050 1.908  -1.014 -1.199 HO1  VXX 14 
VXX HO2  HO2  H 0 1 N N N 10.666 112.240 14.142 3.684  -2.115 2.568  HO2  VXX 15 
VXX HM1  HM1  H 0 1 N N N 11.707 116.055 17.260 0.003  -0.001 -0.006 HM1  VXX 16 
VXX HVC1 1HVC H 0 0 N N N 11.930 109.412 16.017 1.660  0.826  4.763  HVC1 VXX 17 
VXX HVC2 2HVC H 0 0 N N N 12.002 110.578 14.639 3.276  0.298  4.198  HVC2 VXX 18 
VXX HVC3 3HVC H 0 0 N N N 10.514 110.410 15.505 2.621  -0.317 5.738  HVC3 VXX 19 
VXX H3   H3   H 0 1 N N N 12.746 112.719 18.338 -0.590 0.875  2.131  H3   VXX 20 
VXX H9C1 1H9C H 0 0 N N N 8.428  117.445 11.798 6.117  -3.222 -0.875 H9C1 VXX 21 
VXX H9C2 2H9C H 0 0 N N N 7.779  115.757 11.941 6.832  -3.422 0.754  H9C2 VXX 22 
VXX H9C3 3H9C H 0 0 N N N 9.206  116.007 11.010 7.082  -1.908 -0.154 H9C3 VXX 23 
# 
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 
VXX C1  CO1  SING Y N 1  
VXX C1  CO2  DOUB Y N 2  
VXX C1  CC   SING N N 3  
VXX CO1 CM1  DOUB Y N 4  
VXX CO1 HO1  SING N N 5  
VXX CO2 CM2  SING Y N 6  
VXX CO2 HO2  SING N N 7  
VXX CM1 CZ   SING Y N 8  
VXX CM1 HM1  SING N N 9  
VXX CM2 OM   SING N N 10 
VXX CM2 CZ   DOUB Y N 11 
VXX OM  CV   SING N N 12 
VXX CZ  O3   SING N N 13 
VXX CC  O1   DOUB N N 14 
VXX CC  O2   SING N N 15 
VXX CV  HVC1 SING N N 16 
VXX CV  HVC2 SING N N 17 
VXX CV  HVC3 SING N N 18 
VXX O2  C9   SING N N 19 
VXX O3  H3   SING N N 20 
VXX C9  H9C1 SING N N 21 
VXX C9  H9C2 SING N N 22 
VXX C9  H9C3 SING N N 23 
# 
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 
VXX SMILES           ACDLabs              10.04 O=C(OC)c1cc(OC)c(O)cc1                                          
VXX InChI            InChI                1.02b InChI=1/C9H10O4/c1-12-8-5-6(9(11)13-2)3-4-7(8)10/h3-5,10H,1-2H3 
VXX InChIKey         InChI                1.02b BVWTXUYLKBHMOX-UHFFFAOYAX                                       
VXX SMILES_CANONICAL CACTVS               3.341 COC(=O)c1ccc(O)c(OC)c1                                          
VXX SMILES           CACTVS               3.341 COC(=O)c1ccc(O)c(OC)c1                                          
VXX SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 COc1cc(ccc1O)C(=O)OC                                            
VXX SMILES           "OpenEye OEToolkits" 1.5.0 COc1cc(ccc1O)C(=O)OC                                            
# 
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 
VXX "SYSTEMATIC NAME" ACDLabs              10.04 "methyl 4-hydroxy-3-methoxybenzoate"  
VXX "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "methyl 4-hydroxy-3-methoxy-benzoate" 
# 
