data_3C4
# 
_chem_comp.id                                    3C4 
_chem_comp.name                                  "(3-CHLORO-4-HYDROXYPHENYL)ACETIC ACID" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C8 H7 Cl O3" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2006-06-02 
_chem_comp.pdbx_modified_date                    2011-06-04 
_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                        186.592 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     3C4 
_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        2H6B 
_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 
3C4 O2  O2  O  0 1 N N N 53.251 88.074 28.319 2.521  -0.200 1.298  O2  3C4 1  
3C4 C   C   C  0 1 N N N 52.597 87.054 28.037 3.027  -0.259 0.202  C   3C4 2  
3C4 O1  O1  O  0 1 N N N 52.063 86.329 28.923 4.325  -0.579 0.078  O1  3C4 3  
3C4 CG  CG  C  0 1 N N N 52.454 86.719 26.565 2.201  0.028  -1.026 CG  3C4 4  
3C4 CA  CA  C  0 1 Y N N 51.999 85.328 26.180 0.790  0.358  -0.615 CA  3C4 5  
3C4 CD2 CD2 C  0 1 Y N N 50.692 85.062 26.191 0.436  1.669  -0.354 CD2 3C4 6  
3C4 CE2 CE2 C  0 1 Y N N 50.251 83.898 25.896 -0.857 1.975  0.023  CE2 3C4 7  
3C4 CZ  CZ  C  0 1 Y N N 51.044 82.751 25.483 -1.802 0.967  0.139  CZ  3C4 8  
3C4 OH  OH  O  0 1 N N N 50.509 81.496 25.107 -3.076 1.266  0.509  OH  3C4 9  
3C4 CL  CL  CL 0 0 N N N 53.704 81.882 25.073 -2.625 -1.615 0.019  CL  3C4 10 
3C4 CE1 CE1 C  0 1 Y N N 52.492 83.087 25.485 -1.446 -0.349 -0.125 CE1 3C4 11 
3C4 CD1 CD1 C  0 1 Y N N 52.883 84.345 25.844 -0.151 -0.649 -0.507 CD1 3C4 12 
3C4 HO1 HO1 H  0 1 N N N 52.247 86.691 29.782 4.855  -0.763 0.866  HO1 3C4 13 
3C4 HG1 1HG H  0 1 N N N 51.708 87.417 26.156 2.631  0.873  -1.563 HG1 3C4 14 
3C4 HG2 2HG H  0 1 N N N 53.477 86.793 26.167 2.196  -0.849 -1.673 HG2 3C4 15 
3C4 HD2 HD2 H  0 1 N N N 49.994 85.843 26.454 1.172  2.455  -0.444 HD2 3C4 16 
3C4 HE2 HE2 H  0 1 N N N 49.183 83.752 25.960 -1.133 3.000  0.228  HE2 3C4 17 
3C4 HOH HOH H  0 1 N N N 50.389 81.472 24.165 -3.569 1.442  -0.304 HOH 3C4 18 
3C4 HD1 HD1 H  0 1 N N N 53.939 84.572 25.863 0.127  -1.672 -0.712 HD1 3C4 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 
3C4 O2  C   DOUB N N 1  
3C4 C   O1  SING N N 2  
3C4 C   CG  SING N N 3  
3C4 O1  HO1 SING N N 4  
3C4 CG  CA  SING N N 5  
3C4 CG  HG1 SING N N 6  
3C4 CG  HG2 SING N N 7  
3C4 CA  CD2 DOUB Y N 8  
3C4 CA  CD1 SING Y N 9  
3C4 CD2 CE2 SING Y N 10 
3C4 CD2 HD2 SING N N 11 
3C4 CE2 CZ  DOUB Y N 12 
3C4 CE2 HE2 SING N N 13 
3C4 CZ  OH  SING N N 14 
3C4 CZ  CE1 SING Y N 15 
3C4 OH  HOH SING N N 16 
3C4 CL  CE1 SING N N 17 
3C4 CE1 CD1 DOUB Y N 18 
3C4 CD1 HD1 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 
3C4 SMILES           ACDLabs              10.04 "Clc1cc(ccc1O)CC(=O)O"                                                   
3C4 SMILES_CANONICAL CACTVS               3.341 "OC(=O)Cc1ccc(O)c(Cl)c1"                                                 
3C4 SMILES           CACTVS               3.341 "OC(=O)Cc1ccc(O)c(Cl)c1"                                                 
3C4 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "c1cc(c(cc1CC(=O)O)Cl)O"                                                 
3C4 SMILES           "OpenEye OEToolkits" 1.5.0 "c1cc(c(cc1CC(=O)O)Cl)O"                                                 
3C4 InChI            InChI                1.03  "InChI=1S/C8H7ClO3/c9-6-3-5(4-8(11)12)1-2-7(6)10/h1-3,10H,4H2,(H,11,12)" 
3C4 InChIKey         InChI                1.03  IYTUKSIOQKTZEG-UHFFFAOYSA-N                                              
# 
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 
3C4 "SYSTEMATIC NAME" ACDLabs              10.04 "(3-chloro-4-hydroxyphenyl)acetic acid"      
3C4 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "2-(3-chloro-4-hydroxy-phenyl)ethanoic 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 
3C4 "Create component"  2006-06-02 RCSB 
3C4 "Modify descriptor" 2011-06-04 RCSB 
#