data_XQI
# 
_chem_comp.id                                    XQI 
_chem_comp.name                                  "METHYL 2-(3,5-DIHYDROXYPHENYL)ETHANOATE" 
_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                     2011-03-25 
_chem_comp.pdbx_modified_date                    2011-06-10 
_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                        182.173 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     XQI 
_chem_comp.pdbx_model_coordinates_details        ? 
_chem_comp.pdbx_model_coordinates_missing_flag   N 
_chem_comp.pdbx_ideal_coordinates_details        Corina 
_chem_comp.pdbx_ideal_coordinates_missing_flag   N 
_chem_comp.pdbx_model_coordinates_db_code        2YEI 
_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 
XQI CG   CG   C 0 1 Y N N 0.841  10.459 24.706 0.142  -0.013 -0.690 CG   XQI 1  
XQI CD1  CD1  C 0 1 Y N N -0.457 10.396 25.197 0.784  -1.204 -0.412 CD1  XQI 2  
XQI CD2  CD2  C 0 1 Y N N 1.102  11.124 23.514 0.782  1.190  -0.462 CD2  XQI 3  
XQI CE1  CE1  C 0 1 Y N N -1.495 10.999 24.496 2.075  -1.194 0.098  CE1  XQI 4  
XQI CE2  CE2  C 0 1 Y N N 0.064  11.727 22.813 2.073  1.205  0.047  CE2  XQI 5  
XQI CZ   CZ   C 0 1 Y N N -1.234 11.664 23.304 2.720  0.011  0.327  CZ   XQI 6  
XQI OH1  OH1  O 0 1 N N N -2.768 10.937 24.977 2.707  -2.366 0.371  OH1  XQI 7  
XQI OH2  OH2  O 0 1 N N N 0.320  12.380 21.645 2.703  2.388  0.271  OH2  XQI 8  
XQI C    C    C 0 1 N N N 2.835  9.018  24.511 -2.251 -0.006 -0.116 C    XQI 9  
XQI O    O    O 0 1 N N N 3.250  9.530  23.484 -1.863 0.016  1.028  O    XQI 10 
XQI C9   C9   C 0 1 N N N 1.970  9.803  25.468 -1.258 -0.026 -1.249 C9   XQI 11 
XQI OXT  OXT  O 0 1 N N N 3.184  7.638  24.806 -3.568 -0.014 -0.378 OXT  XQI 12 
XQI CH3  CH3  C 0 1 N N N 3.123  6.652  23.778 -4.467 0.006  0.763  CH3  XQI 13 
XQI HD1  HD1  H 0 1 N N N -0.660 9.879  26.123 0.282  -2.143 -0.591 HD1  XQI 14 
XQI HD2  HD2  H 0 1 N N N 2.111  11.172 23.132 0.278  2.120  -0.680 HD2  XQI 15 
XQI H91C H91C H 0 0 N N N 2.577  10.576 25.961 -1.406 0.853  -1.877 H91C XQI 16 
XQI H92C H92C H 0 0 N N N 1.554  9.124  26.227 -1.403 -0.927 -1.844 H92C XQI 17 
XQI HZ   HZ   H 0 1 N N N -2.041 12.132 22.759 3.724  0.020  0.724  HZ   XQI 18 
XQI HH1  HH1  H 0 1 N N N -3.353 11.395 24.385 3.214  -2.723 -0.371 HH1  XQI 19 
XQI HH2  HH2  H 0 1 N N N -0.490 12.733 21.295 2.561  2.748  1.157  HH2  XQI 20 
XQI HH31 HH31 H 0 0 N N N 3.420  5.675  24.188 -4.286 -0.872 1.383  HH31 XQI 21 
XQI HH32 HH32 H 0 0 N N N 2.095  6.589  23.391 -4.290 0.907  1.349  HH32 XQI 22 
XQI HH33 HH33 H 0 0 N N N 3.806  6.930  22.962 -5.499 -0.002 0.412  HH33 XQI 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 
XQI CG  CD1  SING Y N 1  
XQI CG  CD2  DOUB Y N 2  
XQI CG  C9   SING N N 3  
XQI CD1 CE1  DOUB Y N 4  
XQI CD2 CE2  SING Y N 5  
XQI CE1 CZ   SING Y N 6  
XQI CE1 OH1  SING N N 7  
XQI CE2 CZ   DOUB Y N 8  
XQI CE2 OH2  SING N N 9  
XQI C   O    DOUB N N 10 
XQI C   OXT  SING N N 11 
XQI C   C9   SING N N 12 
XQI OXT CH3  SING N N 13 
XQI CD1 HD1  SING N N 14 
XQI CD2 HD2  SING N N 15 
XQI C9  H91C SING N N 16 
XQI C9  H92C SING N N 17 
XQI CZ  HZ   SING N N 18 
XQI OH1 HH1  SING N N 19 
XQI OH2 HH2  SING N N 20 
XQI CH3 HH31 SING N N 21 
XQI CH3 HH32 SING N N 22 
XQI CH3 HH33 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 
XQI SMILES           ACDLabs              12.01 "O=C(OC)Cc1cc(O)cc(O)c1"                                                  
XQI SMILES_CANONICAL CACTVS               3.370 "COC(=O)Cc1cc(O)cc(O)c1"                                                  
XQI SMILES           CACTVS               3.370 "COC(=O)Cc1cc(O)cc(O)c1"                                                  
XQI SMILES_CANONICAL "OpenEye OEToolkits" 1.7.0 "COC(=O)Cc1cc(cc(c1)O)O"                                                  
XQI SMILES           "OpenEye OEToolkits" 1.7.0 "COC(=O)Cc1cc(cc(c1)O)O"                                                  
XQI InChI            InChI                1.03  "InChI=1S/C9H10O4/c1-13-9(12)4-6-2-7(10)5-8(11)3-6/h2-3,5,10-11H,4H2,1H3" 
XQI InChIKey         InChI                1.03  LMLSBPHXMGSGCR-UHFFFAOYSA-N                                               
# 
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 
XQI "SYSTEMATIC NAME" ACDLabs              12.01 "methyl (3,5-dihydroxyphenyl)acetate"     
XQI "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.0 "methyl 2-(3,5-dihydroxyphenyl)ethanoate" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
XQI "Create component"     2011-03-25 EBI  
XQI "Modify aromatic_flag" 2011-06-04 RCSB 
XQI "Modify descriptor"    2011-06-04 RCSB 
# 
