data_JZ2
# 
_chem_comp.id                                    JZ2 
_chem_comp.name                                  5-chloro-2-methylphenol 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C7 H7 Cl O" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2009-06-16 
_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                        142.583 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     JZ2 
_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        3HT8 
_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 
JZ2 CL   CL   CL 0 0 N N N 22.218 -27.431 -5.805 -2.821 0.176  0.001  CL   JZ2 1  
JZ2 C14  C14  C  0 1 Y N N 22.471 -26.419 -4.461 -1.106 -0.096 -0.002 C14  JZ2 2  
JZ2 C5   C5   C  0 1 Y N N 23.064 -25.189 -4.676 -0.236 0.979  -0.017 C5   JZ2 3  
JZ2 C6   C6   C  0 1 Y N N 23.267 -24.354 -3.599 1.134  0.760  -0.019 C6   JZ2 4  
JZ2 C11  C11  C  0 1 Y N N 22.877 -24.757 -2.318 1.627  -0.537 -0.006 C11  JZ2 5  
JZ2 C7   C7   C  0 1 N N N 23.107 -23.867 -1.083 3.115  -0.777 -0.008 C7   JZ2 6  
JZ2 C12  C12  C  0 1 Y N N 22.283 -26.004 -2.124 0.754  -1.607 0.008  C12  JZ2 7  
JZ2 C13  C13  C  0 1 Y N N 22.066 -26.844 -3.209 -0.611 -1.388 0.016  C13  JZ2 8  
JZ2 OAB  OAB  O  0 1 N N N 23.865 -23.149 -3.842 1.991  1.814  -0.034 OAB  JZ2 9  
JZ2 H5   H5   H  0 1 N N N 23.363 -24.888 -5.669 -0.623 1.987  -0.027 H5   JZ2 10 
JZ2 H7   H7   H  0 1 N N N 22.229 -23.223 -0.926 3.477  -0.824 1.019  H7   JZ2 11 
JZ2 H7A  H7A  H  0 1 N N N 23.259 -24.501 -0.197 3.330  -1.719 -0.512 H7A  JZ2 12 
JZ2 H7B  H7B  H  0 1 N N N 23.997 -23.241 -1.243 3.614  0.038  -0.533 H7B  JZ2 13 
JZ2 H12  H12  H  0 1 N N N 21.992 -26.316 -1.132 1.138  -2.617 0.018  H12  JZ2 14 
JZ2 H13  H13  H  0 1 N N N 21.592 -27.806 -3.078 -1.292 -2.226 0.033  H13  JZ2 15 
JZ2 HOAB HOAB H  0 0 N N N 23.950 -22.667 -3.028 2.242  2.129  0.845  HOAB JZ2 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 
JZ2 CL  C14  SING N N 1  
JZ2 C14 C5   DOUB Y N 2  
JZ2 C14 C13  SING Y N 3  
JZ2 C5  C6   SING Y N 4  
JZ2 C6  C11  DOUB Y N 5  
JZ2 C6  OAB  SING N N 6  
JZ2 C11 C7   SING N N 7  
JZ2 C11 C12  SING Y N 8  
JZ2 C12 C13  DOUB Y N 9  
JZ2 C5  H5   SING N N 10 
JZ2 C7  H7   SING N N 11 
JZ2 C7  H7A  SING N N 12 
JZ2 C7  H7B  SING N N 13 
JZ2 C12 H12  SING N N 14 
JZ2 C13 H13  SING N N 15 
JZ2 OAB HOAB 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 
JZ2 SMILES           ACDLabs              12.01 "Clc1cc(O)c(cc1)C"                                  
JZ2 SMILES_CANONICAL CACTVS               3.370 "Cc1ccc(Cl)cc1O"                                    
JZ2 SMILES           CACTVS               3.370 "Cc1ccc(Cl)cc1O"                                    
JZ2 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.0 "Cc1ccc(cc1O)Cl"                                    
JZ2 SMILES           "OpenEye OEToolkits" 1.7.0 "Cc1ccc(cc1O)Cl"                                    
JZ2 InChI            InChI                1.03  "InChI=1S/C7H7ClO/c1-5-2-3-6(8)4-7(5)9/h2-4,9H,1H3" 
JZ2 InChIKey         InChI                1.03  KKFPXGXMSBBNJI-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 
JZ2 "SYSTEMATIC NAME" ACDLabs              12.01 5-chloro-2-methylphenol  
JZ2 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.0 5-chloro-2-methyl-phenol 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
JZ2 "Create component"     2009-06-16 RCSB 
JZ2 "Modify aromatic_flag" 2011-06-04 RCSB 
JZ2 "Modify descriptor"    2011-06-04 RCSB 
#