data_4AA
# 
_chem_comp.id                                    4AA 
_chem_comp.name                                  "4-CHLORO-3-HYDROXYANTHRANILIC ACID" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C7 H6 Cl N O3" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         "2-AMINO-4-CHLORO-3-HYDROXYBENZOIC ACID" 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2005-01-07 
_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                        187.580 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     4AA 
_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        1YFW 
_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 
4AA OAB  OAB  O  0 1 N N N 6.458  26.073 5.312 -1.414 0.100  -3.389 OAB  4AA 1  
4AA CAH  CAH  C  0 1 N N N 7.094  25.395 6.117 -0.279 -0.005 -2.670 CAH  4AA 2  
4AA OAC  OAC  O  0 1 N N N 6.493  24.863 7.048 0.791  -0.101 -3.236 OAC  4AA 3  
4AA CAL  CAL  C  0 1 Y N N 8.608  25.215 5.968 -0.337 -0.005 -1.199 CAL  4AA 4  
4AA CAG  CAG  C  0 1 Y N N 9.329  26.047 5.116 -1.573 -0.020 -0.543 CAG  4AA 5  
4AA CAF  CAF  C  0 1 Y N N 10.705 25.886 4.973 -1.624 -0.019 0.831  CAF  4AA 6  
4AA CAJ  CAJ  C  0 1 Y N N 11.365 24.887 5.683 -0.453 -0.011 1.576  CAJ  4AA 7  
4AA CLAE CLAE CL 0 0 N N N 13.077 24.688 5.531 -0.533 -0.010 3.311  CLAE 4AA 8  
4AA CAK  CAK  C  0 1 Y N N 10.646 24.052 6.532 0.778  -0.002 0.944  CAK  4AA 9  
4AA OAD  OAD  O  0 1 N N N 11.291 23.056 7.198 1.921  0.007  1.682  OAD  4AA 10 
4AA CAI  CAI  C  0 1 Y N N 9.272  24.218 6.679 0.846  -0.002 -0.446 CAI  4AA 11 
4AA NAA  NAA  N  0 1 N N N 8.600  23.426 7.511 2.081  0.006  -1.086 NAA  4AA 12 
4AA HAB  HAB  H  0 1 N N N 6.923  26.484 4.593 -1.376 0.100  -4.355 HAB  4AA 13 
4AA HAG  HAG  H  0 1 N N N 8.807  26.838 4.551 -2.488 -0.027 -1.117 HAG  4AA 14 
4AA HAF  HAF  H  0 1 N N N 11.272 26.549 4.298 -2.580 -0.026 1.334  HAF  4AA 15 
4AA HAD  HAD  H  0 1 N N N 10.800 22.486 7.778 2.149  0.934  1.833  HAD  4AA 16 
4AA HAA1 1HAA H  0 0 N N N 7.833  22.995 6.995 2.895  0.097  -0.567 HAA1 4AA 17 
4AA HAA2 2HAA H  0 0 N N N 9.086  22.696 8.032 2.128  -0.082 -2.051 HAA2 4AA 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 
4AA OAB CAH  SING N N 1  
4AA OAB HAB  SING N N 2  
4AA CAH OAC  DOUB N N 3  
4AA CAH CAL  SING N N 4  
4AA CAL CAG  DOUB Y N 5  
4AA CAL CAI  SING Y N 6  
4AA CAG CAF  SING Y N 7  
4AA CAG HAG  SING N N 8  
4AA CAF CAJ  DOUB Y N 9  
4AA CAF HAF  SING N N 10 
4AA CAJ CLAE SING N N 11 
4AA CAJ CAK  SING Y N 12 
4AA CAK OAD  SING N N 13 
4AA CAK CAI  DOUB Y N 14 
4AA OAD HAD  SING N N 15 
4AA CAI NAA  SING N N 16 
4AA NAA HAA1 SING N N 17 
4AA NAA HAA2 SING N N 18 
# 
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 
4AA SMILES           ACDLabs              10.04 Clc1ccc(c(N)c1O)C(=O)O                                                        
4AA InChI            InChI                1.02b InChI=1/C7H6ClNO3/c8-4-2-1-3(7(11)12)5(9)6(4)10/h1-2,10H,9H2,(H,11,12)/f/h11H 
4AA InChIKey         InChI                1.02b VWEPFJPQZFIOAU-WXRBYKJCCO                                                     
4AA SMILES_CANONICAL CACTVS               3.341 Nc1c(O)c(Cl)ccc1C(O)=O                                                        
4AA SMILES           CACTVS               3.341 Nc1c(O)c(Cl)ccc1C(O)=O                                                        
4AA SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 c1cc(c(c(c1C(=O)O)N)O)Cl                                                      
4AA SMILES           "OpenEye OEToolkits" 1.5.0 c1cc(c(c(c1C(=O)O)N)O)Cl                                                      
# 
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 
4AA "SYSTEMATIC NAME" ACDLabs              10.04 "2-amino-4-chloro-3-hydroxybenzoic acid"  
4AA "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "2-amino-4-chloro-3-hydroxy-benzoic acid" 
# 
