data_3CE
# 
_chem_comp.id                                    3CE 
_chem_comp.name                                  3-chlorobenzene-1,2-diol 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C6 H5 Cl O2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2009-07-09 
_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                        144.556 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     3CE 
_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        3I4V 
_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 
3CE C1  C1  C  0 1 Y N N 2.532 -2.868 18.769 1.575  -0.221 0.007  C1  3CE 1  
3CE O1  O1  O  0 1 N N N 2.854 -3.575 17.666 2.568  -1.151 0.014  O1  3CE 2  
3CE CL1 CL1 CL 0 0 N N N 3.933 0.553  20.682 -2.428 -0.169 -0.015 CL1 3CE 3  
3CE C2  C2  C  0 1 Y N N 3.352 -1.691 19.076 0.244  -0.624 -0.002 C2  3CE 4  
3CE O2  O2  O  0 1 N N N 4.376 -1.358 18.242 -0.068 -1.948 -0.009 O2  3CE 5  
3CE C3  C3  C  0 1 Y N N 2.991 -0.903 20.274 -0.765 0.328  -0.003 C3  3CE 6  
3CE C4  C4  C  0 1 Y N N 1.912 -1.297 21.065 -0.445 1.674  0.004  C4  3CE 7  
3CE C5  C5  C  0 1 Y N N 1.167 -2.434 20.722 0.878  2.073  0.013  C5  3CE 8  
3CE C6  C6  C  0 1 Y N N 1.475 -3.211 19.603 1.888  1.129  0.015  C6  3CE 9  
3CE HO1 HO1 H  0 1 N N N 2.256 -4.308 17.573 2.861  -1.420 -0.867 HO1 3CE 10 
3CE HO2 HO2 H  0 1 N N N 4.811 -0.580 18.569 -0.164 -2.334 0.872  HO2 3CE 11 
3CE H4  H4  H  0 1 N N N 1.650 -0.725 21.943 -1.231 2.414  0.003  H4  3CE 12 
3CE H5  H5  H  0 1 N N N 0.329 -2.718 21.342 1.124  3.124  0.019  H5  3CE 13 
3CE H6  H6  H  0 1 N N N 0.885 -4.088 19.384 2.921  1.443  0.022  H6  3CE 14 
# 
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 
3CE O1 C1  SING N N 1  
3CE C1 C2  DOUB Y N 2  
3CE C1 C6  SING Y N 3  
3CE O1 HO1 SING N N 4  
3CE C3 CL1 SING N N 5  
3CE O2 C2  SING N N 6  
3CE C2 C3  SING Y N 7  
3CE O2 HO2 SING N N 8  
3CE C3 C4  DOUB Y N 9  
3CE C5 C4  SING Y N 10 
3CE C4 H4  SING N N 11 
3CE C6 C5  DOUB Y N 12 
3CE C5 H5  SING N N 13 
3CE C6 H6  SING N N 14 
# 
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 
3CE SMILES           ACDLabs              11.02 "Clc1cccc(O)c1O"                                   
3CE SMILES_CANONICAL CACTVS               3.352 "Oc1cccc(Cl)c1O"                                   
3CE SMILES           CACTVS               3.352 "Oc1cccc(Cl)c1O"                                   
3CE SMILES_CANONICAL "OpenEye OEToolkits" 1.7.0 "c1cc(c(c(c1)Cl)O)O"                               
3CE SMILES           "OpenEye OEToolkits" 1.7.0 "c1cc(c(c(c1)Cl)O)O"                               
3CE InChI            InChI                1.03  "InChI=1S/C6H5ClO2/c7-4-2-1-3-5(8)6(4)9/h1-3,8-9H" 
3CE InChIKey         InChI                1.03  GQKDZDYQXPOXEM-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 
3CE "SYSTEMATIC NAME" ACDLabs              11.02 3-chlorobenzene-1,2-diol 
3CE "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.6.1 3-chlorobenzene-1,2-diol 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
3CE "Create component"     2009-07-09 RCSB 
3CE "Modify aromatic_flag" 2011-06-04 RCSB 
3CE "Modify descriptor"    2011-06-04 RCSB 
# 
