data_KLW
# 
_chem_comp.id                                    KLW 
_chem_comp.name                                  "2-carbamoylbenzoic acid" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C8 H7 N O3" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2013-05-08 
_chem_comp.pdbx_modified_date                    2013-05-17 
_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                        165.146 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     KLW 
_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        4KLW 
_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 
KLW N   N   N 0 1 N N N -12.575 4.062 -10.173 1.502  2.267  -0.790 N   KLW 1  
KLW C1  C1  C 0 1 Y N N -17.106 4.208 -8.679  -2.608 1.053  0.092  C1  KLW 2  
KLW O1  O1  O 0 1 N N N -13.541 2.202 -9.463  1.934  0.948  0.943  O1  KLW 3  
KLW C2  C2  C 0 1 Y N N -17.040 5.468 -8.160  -2.787 -0.316 -0.005 C2  KLW 4  
KLW O2  O2  O 0 1 N N N -12.402 5.601 -7.716  0.591  -2.872 -0.069 O2  KLW 5  
KLW C3  C3  C 0 1 Y N N -15.786 6.109 -8.087  -1.696 -1.161 -0.068 C3  KLW 6  
KLW O3  O3  O 0 1 N N N -13.257 7.348 -8.694  1.884  -1.072 -0.181 O3  KLW 7  
KLW C4  C4  C 0 1 Y N N -14.629 5.493 -8.536  -0.406 -0.637 -0.033 C4  KLW 8  
KLW C5  C5  C 0 1 Y N N -14.744 4.188 -9.088  -0.224 0.755  0.066  C5  KLW 9  
KLW C6  C6  C 0 1 Y N N -16.034 3.569 -9.137  -1.336 1.592  0.123  C6  KLW 10 
KLW C7  C7  C 0 1 N N N -13.556 3.439 -9.577  1.140  1.327  0.105  C7  KLW 11 
KLW C8  C8  C 0 1 N N N -13.343 6.241 -8.321  0.765  -1.537 -0.099 C8  KLW 12 
KLW HN  HN  H 0 1 N N N -11.804 3.543 -10.542 2.397  2.642  -0.765 HN  KLW 13 
KLW HNA HNA H 0 1 N N N -12.595 5.058 -10.260 0.870  2.567  -1.462 HNA KLW 14 
KLW H1  H1  H 0 1 N N N -18.064 3.711 -8.719  -3.468 1.704  0.140  H1  KLW 15 
KLW H2  H2  H 0 1 N N N -17.933 5.966 -7.811  -3.786 -0.726 -0.032 H2  KLW 16 
KLW HO2 HO2 H 0 1 N N N -11.643 6.165 -7.625  1.386  -3.420 -0.115 HO2 KLW 17 
KLW H3  H3  H 0 1 N N N -15.726 7.104 -7.671  -1.843 -2.228 -0.143 H3  KLW 18 
KLW H6  H6  H 0 1 N N N -16.137 2.576 -9.549  -1.204 2.661  0.199  H6  KLW 19 
# 
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 
KLW N  C7  SING N N 1  
KLW N  HN  SING N N 2  
KLW N  HNA SING N N 3  
KLW C6 C1  DOUB Y N 4  
KLW C1 C2  SING Y N 5  
KLW C1 H1  SING N N 6  
KLW C7 O1  DOUB N N 7  
KLW C2 C3  DOUB Y N 8  
KLW C2 H2  SING N N 9  
KLW C8 O2  SING N N 10 
KLW O2 HO2 SING N N 11 
KLW C4 C3  SING Y N 12 
KLW C3 H3  SING N N 13 
KLW O3 C8  DOUB N N 14 
KLW C5 C4  DOUB Y N 15 
KLW C4 C8  SING N N 16 
KLW C7 C5  SING N N 17 
KLW C6 C5  SING Y N 18 
KLW C6 H6  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 
KLW SMILES           ACDLabs              12.01 "O=C(O)c1ccccc1C(=O)N"                                                    
KLW InChI            InChI                1.03  "InChI=1S/C8H7NO3/c9-7(10)5-3-1-2-4-6(5)8(11)12/h1-4H,(H2,9,10)(H,11,12)" 
KLW InChIKey         InChI                1.03  CYMRPDYINXWJFU-UHFFFAOYSA-N                                               
KLW SMILES_CANONICAL CACTVS               3.370 "NC(=O)c1ccccc1C(O)=O"                                                    
KLW SMILES           CACTVS               3.370 "NC(=O)c1ccccc1C(O)=O"                                                    
KLW SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "c1ccc(c(c1)C(=O)N)C(=O)O"                                                
KLW SMILES           "OpenEye OEToolkits" 1.7.6 "c1ccc(c(c1)C(=O)N)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 
KLW "SYSTEMATIC NAME" ACDLabs              12.01 "2-carbamoylbenzoic acid"     
KLW "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "2-aminocarbonylbenzoic 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 
KLW "Create component" 2013-05-08 RCSB 
KLW "Initial release"  2013-05-22 RCSB 
#