data_3CA
# 
_chem_comp.id                                    3CA 
_chem_comp.name                                  
;2',4'-DICHLORO-4-HYDROXY-1,1'-BIPHENYL-3-CARBOXYLIC ACID
;
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C13 H8 Cl2 O3" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2005-10-04 
_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                        283.107 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     3CA 
_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   Y 
_chem_comp.pdbx_model_coordinates_db_code        2B77 
_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 
3CA O1  O1  O  0 1 N N N 44.024 -2.229 53.309 3.203  2.210  -1.164 O1  3CA 1  
3CA C9  C9  C  0 1 N N N 43.604 -2.453 54.588 3.671  1.049  -0.664 C9  3CA 2  
3CA O91 O91 O  0 1 N N N 43.422 -3.582 54.997 4.869  0.868  -0.570 O91 3CA 3  
3CA C8  C8  C  0 1 Y N N 43.396 -1.195 55.404 2.730  0.000  -0.233 C8  3CA 4  
3CA C10 C10 C  0 1 Y N N 43.215 0.066  54.758 3.214  -1.212 0.282  C10 3CA 5  
3CA O10 O10 O  0 1 N N N 43.222 0.138  53.357 4.551  -1.418 0.389  O10 3CA 6  
3CA C11 C11 C  0 1 Y N N 43.022 1.226  55.501 2.325  -2.195 0.692  C11 3CA 7  
3CA C12 C12 C  0 1 Y N N 43.004 1.184  56.871 0.966  -1.989 0.585  C12 3CA 8  
3CA C13 C13 C  0 1 Y N N 43.188 -0.074 57.604 0.474  -0.789 0.068  C13 3CA 9  
3CA C7  C7  C  0 1 Y N N 43.374 -1.240 56.793 1.354  0.205  -0.340 C7  3CA 10 
3CA C3  C3  C  0 1 Y N N 43.162 -0.146 58.996 -0.990 -0.575 -0.043 C3  3CA 11 
3CA C2  C2  C  0 1 Y N N 43.816 0.887  59.784 -1.793 -1.539 -0.649 C2  3CA 12 
3CA C4  C4  C  0 1 Y N N 42.500 -1.238 59.730 -1.567 0.589  0.462  C4  3CA 13 
3CA CL  CL  CL 0 0 N N N 41.705 -2.572 58.883 -0.574 1.795  1.219  CL  3CA 14 
3CA C5  C5  C  0 1 Y N N 42.521 -1.227 61.109 -2.930 0.786  0.351  C5  3CA 15 
3CA C6  C6  C  0 1 Y N N 43.153 -0.214 61.847 -3.723 -0.175 -0.252 C6  3CA 16 
3CA CL1 CL1 CL 0 0 N N N 43.143 -0.257 63.607 -5.436 0.074  -0.384 CL1 3CA 17 
3CA C1  C1  C  0 1 Y N N 43.801 0.841  61.157 -3.154 -1.335 -0.751 C1  3CA 18 
3CA H91 H91 H  0 1 N N N 43.129 -3.737 55.887 ?      ?      ?      H91 3CA 19 
3CA H10 H10 H  0 1 N N N 43.101 0.976  52.927 4.837  -1.826 -0.440 H10 3CA 20 
3CA H11 H11 H  0 1 N N N 42.880 2.195  54.995 2.698  -3.126 1.093  H11 3CA 21 
3CA H12 H12 H  0 1 N N N 42.843 2.150  57.377 0.279  -2.760 0.902  H12 3CA 22 
3CA H7  H7  H  0 1 N N N 43.507 -2.228 57.264 0.974  1.134  -0.740 H7  3CA 23 
3CA H2  H2  H  0 1 N N N 44.343 1.738  59.322 -1.351 -2.444 -1.039 H2  3CA 24 
3CA H5  H5  H  0 1 N N N 42.017 -2.053 61.637 -3.378 1.689  0.738  H5  3CA 25 
3CA H1  H1  H  0 1 N N N 44.309 1.651  61.705 -3.777 -2.082 -1.221 H1  3CA 26 
# 
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 
3CA O1  C9  DOUB N N 1  
3CA C9  O91 SING N N 2  
3CA C9  C8  SING N N 3  
3CA O91 H91 SING N N 4  
3CA C8  C10 SING Y N 5  
3CA C8  C7  DOUB Y N 6  
3CA C10 O10 SING N N 7  
3CA C10 C11 DOUB Y N 8  
3CA O10 H10 SING N N 9  
3CA C11 C12 SING Y N 10 
3CA C11 H11 SING N N 11 
3CA C12 C13 DOUB Y N 12 
3CA C12 H12 SING N N 13 
3CA C13 C7  SING Y N 14 
3CA C13 C3  SING N N 15 
3CA C7  H7  SING N N 16 
3CA C3  C2  SING Y N 17 
3CA C3  C4  DOUB Y N 18 
3CA C2  C1  DOUB Y N 19 
3CA C2  H2  SING N N 20 
3CA C4  CL  SING N N 21 
3CA C4  C5  SING Y N 22 
3CA C5  C6  DOUB Y N 23 
3CA C5  H5  SING N N 24 
3CA C6  CL1 SING N N 25 
3CA C6  C1  SING Y N 26 
3CA C1  H1  SING N N 27 
# 
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 
3CA SMILES           ACDLabs              10.04 Clc2cc(Cl)ccc2c1ccc(O)c(C(=O)O)c1                                                              
3CA InChI            InChI                1.02b InChI=1/C13H8Cl2O3/c14-8-2-3-9(11(15)6-8)7-1-4-12(16)10(5-7)13(17)18/h1-6,16H,(H,17,18)/f/h17H 
3CA InChIKey         InChI                1.02b SKAFZYDMDHPPJM-HCKMINDGCS                                                                      
3CA SMILES_CANONICAL CACTVS               3.341 OC(=O)c1cc(ccc1O)c2ccc(Cl)cc2Cl                                                                
3CA SMILES           CACTVS               3.341 OC(=O)c1cc(ccc1O)c2ccc(Cl)cc2Cl                                                                
3CA SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 c1cc(c(cc1c2ccc(cc2Cl)Cl)C(=O)O)O                                                              
3CA SMILES           "OpenEye OEToolkits" 1.5.0 c1cc(c(cc1c2ccc(cc2Cl)Cl)C(=O)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 
3CA "SYSTEMATIC NAME" ACDLabs              10.04 
;2',4'-dichloro-4-hydroxybiphenyl-3-carboxylic acid
;
3CA "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "5-(2,4-dichlorophenyl)-2-hydroxy-benzoic acid"      
# 
