data_Q6T
# 
_chem_comp.id                                    Q6T 
_chem_comp.name                                  "1,3-benzodioxole-4-carboxylic acid" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C8 H6 O4" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2012-02-07 
_chem_comp.pdbx_modified_date                    2014-09-05 
_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                        166.131 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     Q6T 
_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        4AHT 
_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 
Q6T OAA  OAA  O 0 1 N N N 5.306  -23.340 -0.605 3.251  -0.135 -0.048 OAA  Q6T 1  
Q6T C10  C10  C 0 1 N N N 5.929  -22.566 -1.417 2.050  0.474  0.005  C10  Q6T 2  
Q6T OAB  OAB  O 0 1 N N N 5.493  -21.505 -1.974 1.986  1.687  0.049  OAB  Q6T 3  
Q6T CAD  CAD  C 0 1 Y N N 7.309  -22.969 -1.793 0.815  -0.330 0.011  CAD  Q6T 4  
Q6T CAK  CAK  C 0 1 Y N N 7.980  -24.125 -1.379 -0.435 0.300  0.061  CAK  Q6T 5  
Q6T CAL  CAL  C 0 1 Y N N 9.250  -24.387 -1.803 -1.595 -0.470 0.060  CAL  Q6T 6  
Q6T OAH  OAH  O 0 1 N N N 9.789  -25.565 -1.244 -2.673 0.367  0.113  OAH  Q6T 7  
Q6T CAF  CAF  C 0 1 N N N 8.753  -25.886 -0.303 -2.171 1.663  -0.266 CAF  Q6T 8  
Q6T OAG  OAG  O 0 1 N N N 7.590  -25.134 -0.528 -0.783 1.615  0.114  OAG  Q6T 9  
Q6T CAE  CAE  C 0 1 Y N N 9.892  -23.527 -2.663 -1.508 -1.851 0.010  CAE  Q6T 10 
Q6T CAJ  CAJ  C 0 1 Y N N 9.253  -22.395 -3.102 -0.272 -2.474 -0.039 CAJ  Q6T 11 
Q6T CAC  CAC  C 0 1 Y N N 7.980  -22.121 -2.659 0.885  -1.726 -0.039 CAC  Q6T 12 
Q6T HAA  HAA  H 0 1 N N N 4.428  -23.007 -0.460 4.032  0.434  -0.049 HAA  Q6T 13 
Q6T HAJ  HAJ  H 0 1 N N N 9.746  -21.724 -3.790 -0.215 -3.551 -0.078 HAJ  Q6T 14 
Q6T HAE  HAE  H 0 1 N N N 10.898 -23.742 -2.992 -2.409 -2.446 0.009  HAE  Q6T 15 
Q6T HAC  HAC  H 0 1 N N N 7.490  -21.219 -2.996 1.846  -2.217 -0.082 HAC  Q6T 16 
Q6T HAF1 HAF1 H 0 0 N N N 8.509  -26.955 -0.394 -2.269 1.812  -1.341 HAF1 Q6T 17 
Q6T HAF2 HAF2 H 0 0 N N N 9.119  -25.679 0.713  -2.691 2.450  0.280  HAF2 Q6T 18 
# 
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 
Q6T OAA C10  SING N N 1  
Q6T OAB C10  DOUB N N 2  
Q6T CAJ CAE  DOUB Y N 3  
Q6T CAJ CAC  SING Y N 4  
Q6T CAE CAL  SING Y N 5  
Q6T CAL OAH  SING N N 6  
Q6T CAL CAK  DOUB Y N 7  
Q6T OAH CAF  SING N N 8  
Q6T CAF OAG  SING N N 9  
Q6T OAG CAK  SING N N 10 
Q6T CAK CAD  SING Y N 11 
Q6T CAD CAC  DOUB Y N 12 
Q6T CAD C10  SING N N 13 
Q6T OAA HAA  SING N N 14 
Q6T CAJ HAJ  SING N N 15 
Q6T CAE HAE  SING N N 16 
Q6T CAC HAC  SING N N 17 
Q6T CAF HAF1 SING N N 18 
Q6T CAF HAF2 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 
Q6T SMILES           ACDLabs              12.01 "O=C(O)c1cccc2OCOc12"                                                
Q6T InChI            InChI                1.03  "InChI=1S/C8H6O4/c9-8(10)5-2-1-3-6-7(5)12-4-11-6/h1-3H,4H2,(H,9,10)" 
Q6T InChIKey         InChI                1.03  DBUAYOWCIUQXQW-UHFFFAOYSA-N                                          
Q6T SMILES_CANONICAL CACTVS               3.385 "OC(=O)c1cccc2OCOc12"                                                
Q6T SMILES           CACTVS               3.385 "OC(=O)c1cccc2OCOc12"                                                
Q6T SMILES_CANONICAL "OpenEye OEToolkits" 1.9.2 "c1cc(c2c(c1)OCO2)C(=O)O"                                            
Q6T SMILES           "OpenEye OEToolkits" 1.9.2 "c1cc(c2c(c1)OCO2)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 
Q6T "SYSTEMATIC NAME" ACDLabs              12.01 "1,3-benzodioxole-4-carboxylic acid" 
Q6T "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.9.2 "1,3-benzodioxole-4-carboxylic acid" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
Q6T "Create component"  2012-02-07 EBI  
Q6T "Initial release"   2012-12-14 RCSB 
Q6T "Modify descriptor" 2014-09-05 RCSB 
# 
