data_CHB
# 
_chem_comp.id                                    CHB 
_chem_comp.name                                  "3-CHLORO-4-HYDROXYBENZOIC ACID" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C7 H5 Cl O3" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     1999-07-08 
_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                        172.566 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     CHB 
_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        3PCH 
_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 
CHB C1  C1  C  0 1 Y N N -24.535 -27.030 19.443 -0.199 -0.002 1.217  C1  CHB 1  
CHB C2  C2  C  0 1 Y N N -24.445 -26.925 20.826 0.739  0.003  0.181  C2  CHB 2  
CHB C3  C3  C  0 1 Y N N -24.820 -27.974 21.641 0.315  -0.008 -1.129 C3  CHB 3  
CHB CL3 CL3 CL 0 0 N N N -24.780 -27.744 23.388 1.480  -0.006 -2.416 CL3 CHB 4  
CHB C4  C4  C  0 1 Y N N -25.258 -29.176 21.096 -1.043 -0.016 -1.422 C4  CHB 5  
CHB O4  O4  O  0 1 N N N -25.661 -30.183 21.946 -1.457 -0.022 -2.715 O4  CHB 6  
CHB C5  C5  C  0 1 Y N N -25.340 -29.311 19.718 -1.980 -0.016 -0.395 C5  CHB 7  
CHB C6  C6  C  0 1 Y N N -24.994 -28.230 18.902 -1.565 -0.010 0.917  C6  CHB 8  
CHB C7  C7  C  0 1 N N N -24.100 -25.847 18.545 0.248  0.004  2.621  C7  CHB 9  
CHB O1  O1  O  0 1 N N N -23.692 -24.783 19.094 -0.569 0.003  3.520  O1  CHB 10 
CHB O2  O2  O  0 1 N N N -24.201 -25.917 17.296 1.565  0.011  2.908  O2  CHB 11 
CHB H2  H2  H  0 1 N N N -24.070 -25.994 21.284 1.795  0.009  0.409  H2  CHB 12 
CHB HO4 HO4 H  0 1 N N N -25.960 -31.004 21.573 -1.546 0.901  -2.985 HO4 CHB 13 
CHB H5  H5  H  0 1 N N N -25.675 -30.264 19.277 -3.034 -0.022 -0.627 H5  CHB 14 
CHB H6  H6  H  0 1 N N N -25.085 -28.326 17.807 -2.293 -0.011 1.714  H6  CHB 15 
CHB HO2 HO2 H  0 1 N N N -23.934 -25.190 16.744 1.859  0.015  3.830  HO2 CHB 16 
# 
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 
CHB C1 C2  DOUB Y N 1  
CHB C1 C6  SING Y N 2  
CHB C1 C7  SING N N 3  
CHB C2 C3  SING Y N 4  
CHB C2 H2  SING N N 5  
CHB C3 CL3 SING N N 6  
CHB C3 C4  DOUB Y N 7  
CHB C4 O4  SING N N 8  
CHB C4 C5  SING Y N 9  
CHB O4 HO4 SING N N 10 
CHB C5 C6  DOUB Y N 11 
CHB C5 H5  SING N N 12 
CHB C6 H6  SING N N 13 
CHB C7 O1  DOUB N N 14 
CHB C7 O2  SING N N 15 
CHB O2 HO2 SING N N 16 
# 
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 
CHB SMILES           ACDLabs              10.04 Clc1cc(C(=O)O)ccc1O                                                  
CHB InChI            InChI                1.02b InChI=1/C7H5ClO3/c8-5-3-4(7(10)11)1-2-6(5)9/h1-3,9H,(H,10,11)/f/h10H 
CHB InChIKey         InChI                1.02b QGNLHMKIGMZKJX-KZFATGLACR                                            
CHB SMILES_CANONICAL CACTVS               3.341 OC(=O)c1ccc(O)c(Cl)c1                                                
CHB SMILES           CACTVS               3.341 OC(=O)c1ccc(O)c(Cl)c1                                                
CHB SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 c1cc(c(cc1C(=O)O)Cl)O                                                
CHB SMILES           "OpenEye OEToolkits" 1.5.0 c1cc(c(cc1C(=O)O)Cl)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 
CHB "SYSTEMATIC NAME" ACDLabs              10.04 "3-chloro-4-hydroxybenzoic acid"  
CHB "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "3-chloro-4-hydroxy-benzoic acid" 
# 
