data_6B0
# 
_chem_comp.id                                    6B0 
_chem_comp.name                                  "(2,3-dichlorophenyl)methanol" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C7 H6 Cl2 O" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2016-02-26 
_chem_comp.pdbx_modified_date                    2017-03-03 
_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                        177.028 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     6B0 
_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        5IF5 
_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 
6B0 O01 O1  O  0 1 N N N -32.013 -42.137 62.159 3.624  0.126  -0.001 O01 6B0 1  
6B0 C02 C1  C  0 1 N N N -30.637 -41.997 62.383 2.381  0.831  -0.002 C02 6B0 2  
6B0 C03 C2  C  0 1 Y N N -30.056 -43.379 62.672 1.243  -0.157 -0.001 C03 6B0 3  
6B0 C04 C3  C  0 1 Y N N -29.572 -43.674 63.933 1.506  -1.513 0.000  C04 6B0 4  
6B0 C05 C4  C  0 1 Y N N -29.050 -44.932 64.184 0.463  -2.421 0.002  C05 6B0 5  
6B0 C06 C5  C  0 1 Y N N -28.998 -45.892 63.193 -0.845 -1.972 0.001  C06 6B0 6  
6B0 C07 C6  C  0 1 Y N N -29.483 -45.593 61.934 -1.110 -0.614 -0.001 C07 6B0 7  
6B0 CL1 CL1 CL 0 0 N N N -29.425 -46.829 60.649 -2.751 -0.050 -0.002 CL1 6B0 8  
6B0 C09 C7  C  0 1 Y N N -30.011 -44.339 61.674 -0.065 0.294  0.003  C09 6B0 9  
6B0 CL2 CL2 CL 0 0 N N N -30.635 -43.961 60.047 -0.396 1.999  0.001  CL2 6B0 10 
6B0 H1  H1  H  0 1 N N N -32.393 -41.285 61.977 4.402  0.701  -0.001 H1  6B0 11 
6B0 H2  H2  H  0 1 N N N -30.156 -41.571 61.490 2.318  1.459  0.887  H2  6B0 12 
6B0 H3  H3  H  0 1 N N N -30.466 -41.334 63.244 2.319  1.456  -0.893 H3  6B0 13 
6B0 H4  H4  H  0 1 N N N -29.601 -42.930 64.715 2.527  -1.865 0.001  H4  6B0 14 
6B0 H5  H5  H  0 1 N N N -28.678 -45.166 65.170 0.669  -3.481 0.003  H5  6B0 15 
6B0 H6  H6  H  0 1 N N N -28.582 -46.867 63.400 -1.659 -2.681 0.002  H6  6B0 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 
6B0 CL2 C09 SING N N 1  
6B0 CL1 C07 SING N N 2  
6B0 C09 C07 DOUB Y N 3  
6B0 C09 C03 SING Y N 4  
6B0 C07 C06 SING Y N 5  
6B0 O01 C02 SING N N 6  
6B0 C02 C03 SING N N 7  
6B0 C03 C04 DOUB Y N 8  
6B0 C06 C05 DOUB Y N 9  
6B0 C04 C05 SING Y N 10 
6B0 O01 H1  SING N N 11 
6B0 C02 H2  SING N N 12 
6B0 C02 H3  SING N N 13 
6B0 C04 H4  SING N N 14 
6B0 C05 H5  SING N N 15 
6B0 C06 H6  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 
6B0 SMILES           ACDLabs              12.01 "OCc1cccc(Cl)c1Cl"                                       
6B0 InChI            InChI                1.03  "InChI=1S/C7H6Cl2O/c8-6-3-1-2-5(4-10)7(6)9/h1-3,10H,4H2" 
6B0 InChIKey         InChI                1.03  STVBVTWXWZMRPZ-UHFFFAOYSA-N                              
6B0 SMILES_CANONICAL CACTVS               3.385 "OCc1cccc(Cl)c1Cl"                                       
6B0 SMILES           CACTVS               3.385 "OCc1cccc(Cl)c1Cl"                                       
6B0 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.4 "c1cc(c(c(c1)Cl)Cl)CO"                                   
6B0 SMILES           "OpenEye OEToolkits" 2.0.4 "c1cc(c(c(c1)Cl)Cl)CO"                                   
# 
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 
6B0 "SYSTEMATIC NAME" ACDLabs              12.01 "(2,3-dichlorophenyl)methanol"       
6B0 "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.4 "[2,3-bis(chloranyl)phenyl]methanol" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
6B0 "Create component" 2016-02-26 RCSB 
6B0 "Initial release"  2017-03-08 RCSB 
#