data_0A7
# 
_chem_comp.id                                    0A7 
_chem_comp.name                                  "2-(carboxymethyl)benzoic acid" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C9 H8 O4" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2007-11-09 
_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                        180.157 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     0A7 
_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        1DIC 
_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 
0A7 O01  O01  O 0 1 N N N 15.294 22.918 16.444 -1.597 -0.661 -1.332 O01  0A7 1  
0A7 C02  C02  C 0 1 Y N N 19.231 18.370 17.425 2.337  -1.902 0.007  C02  0A7 2  
0A7 C03  C03  C 0 1 Y N N 18.787 19.697 17.375 1.025  -1.909 0.447  C03  0A7 3  
0A7 C04  C04  C 0 1 Y N N 17.426 20.004 17.559 0.305  -0.733 0.497  C04  0A7 4  
0A7 C05  C05  C 0 1 Y N N 16.506 18.916 17.802 0.904  0.466  0.103  C05  0A7 5  
0A7 C06  C06  C 0 1 Y N N 16.979 17.589 17.843 2.228  0.465  -0.338 C06  0A7 6  
0A7 C07  C07  C 0 1 Y N N 18.335 17.324 17.655 2.937  -0.718 -0.384 C07  0A7 7  
0A7 C08  C08  C 0 1 N N N 15.057 19.172 18.041 0.139  1.729  0.154  C08  0A7 8  
0A7 O09  O09  O 0 1 N N N 14.563 20.128 18.651 -1.041 1.713  0.440  O09  0A7 9  
0A7 C10  C10  C 0 1 N N N 16.975 21.499 17.470 -1.124 -0.742 0.974  C10  0A7 10 
0A7 C11  C11  C 0 1 N N N 15.793 21.775 16.508 -2.051 -0.697 -0.213 C11  0A7 11 
0A7 O12  O12  O 0 1 N N N 15.344 20.826 15.830 -3.380 -0.697 -0.027 O12  0A7 12 
0A7 OXT  OXT  O 0 1 N N N 14.359 18.228 17.496 0.751  2.898  -0.117 OXT  0A7 13 
0A7 H02  H02  H 0 1 N N N 20.279 18.153 17.284 2.898  -2.825 -0.026 H02  0A7 14 
0A7 H03  H03  H 0 1 N N N 19.495 20.492 17.194 0.563  -2.836 0.750  H03  0A7 15 
0A7 H07  H07  H 0 1 N N N 18.694 16.306 17.687 3.961  -0.720 -0.725 H07  0A7 16 
0A7 H101 1H10 H 0 0 N N N 16.665 21.813 18.477 -1.310 -1.652 1.546  H101 0A7 17 
0A7 H102 2H10 H 0 0 N N N 17.835 22.057 17.071 -1.301 0.127  1.607  H102 0A7 18 
0A7 H06  H06  H 0 1 N N N 16.290 16.776 18.020 2.697  1.389  -0.644 H06  0A7 19 
0A7 HOT  HOT  H 0 1 N N N 13.435 18.393 17.642 0.209  3.697  -0.071 HOT  0A7 20 
0A7 H12  H12  H 0 1 N N N 14.612 21.129 15.305 -3.934 -0.667 -0.820 H12  0A7 21 
# 
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 
0A7 O01 C11  DOUB N N 1  
0A7 C02 C03  SING Y N 2  
0A7 C02 C07  DOUB Y N 3  
0A7 C02 H02  SING N N 4  
0A7 C03 C04  DOUB Y N 5  
0A7 C03 H03  SING N N 6  
0A7 C04 C05  SING Y N 7  
0A7 C04 C10  SING N N 8  
0A7 C05 C06  DOUB Y N 9  
0A7 C05 C08  SING N N 10 
0A7 C06 C07  SING Y N 11 
0A7 C06 H06  SING N N 12 
0A7 C07 H07  SING N N 13 
0A7 C08 O09  DOUB N N 14 
0A7 C08 OXT  SING N N 15 
0A7 C10 C11  SING N N 16 
0A7 C10 H101 SING N N 17 
0A7 C10 H102 SING N N 18 
0A7 C11 O12  SING N N 19 
0A7 O12 H12  SING N N 20 
0A7 OXT HOT  SING N N 21 
# 
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 
0A7 SMILES           ACDLabs              10.04 O=C(O)Cc1ccccc1C(=O)O                                                                  
0A7 InChI            InChI                1.02b InChI=1/C9H8O4/c10-8(11)5-6-3-1-2-4-7(6)9(12)13/h1-4H,5H2,(H,10,11)(H,12,13)/f/h10,12H 
0A7 InChIKey         InChI                1.02b ZHQLTKAVLJKSKR-QIQUEDJNCA                                                              
0A7 SMILES_CANONICAL CACTVS               3.341 OC(=O)Cc1ccccc1C(O)=O                                                                  
0A7 SMILES           CACTVS               3.341 OC(=O)Cc1ccccc1C(O)=O                                                                  
0A7 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 c1ccc(c(c1)CC(=O)O)C(=O)O                                                              
0A7 SMILES           "OpenEye OEToolkits" 1.5.0 c1ccc(c(c1)CC(=O)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 
0A7 "SYSTEMATIC NAME" ACDLabs              10.04 "2-(carboxymethyl)benzoic acid" 
0A7 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "2-(carboxymethyl)benzoic acid" 
# 
