data_CLW
# 
_chem_comp.id                                    CLW 
_chem_comp.name                                  CHLORZOXAZONE 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C7 H4 Cl N O2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         5-CHLORO-2-BENZOXAZOLONE 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2002-07-26 
_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                        169.565 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     CLW 
_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        1M8D 
_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 
CLW C1   C1   C  0 1 Y N N 124.843 112.633 32.048 1.364  0.000  -1.472 C1   CLW 1  
CLW C2   C2   C  0 1 Y N N 123.708 113.441 32.191 1.778  0.000  -0.154 C2   CLW 2  
CLW C3   C3   C  0 1 Y N N 123.737 114.717 31.596 0.839  0.000  0.865  C3   CLW 3  
CLW C4   C4   C  0 1 Y N N 124.790 115.216 30.879 -0.520 -0.000 0.554  C4   CLW 4  
CLW C5   C5   C  0 1 Y N N 126.031 114.412 30.679 -0.928 0.004  -0.770 C5   CLW 5  
CLW C6   C6   C  0 1 Y N N 125.981 113.075 31.332 0.014  -0.000 -1.780 C6   CLW 6  
CLW CL1  CL1  CL 0 0 N N N 127.353 112.051 31.218 -0.494 -0.001 -3.440 CL1  CLW 7  
CLW O1   O1   O  0 1 Y N N 122.758 115.702 31.600 0.942  -0.000 2.217  O1   CLW 8  
CLW C7   C7   C  0 1 Y N N 123.248 116.717 30.914 -0.288 -0.000 2.753  C7   CLW 9  
CLW N1   N1   N  0 1 Y N N 124.490 116.445 30.454 -1.207 -0.000 1.767  N1   CLW 10 
CLW O2   O2   O  0 1 N N N 122.658 117.720 30.748 -0.535 -0.000 3.944  O2   CLW 11 
CLW H11  1H1  H  0 1 N N N 124.841 111.630 32.508 2.097  0.000  -2.265 H11  CLW 12 
CLW H21  1H2  H  0 1 N N N 122.826 113.086 32.750 2.832  0.000  0.081  H21  CLW 13 
CLW H51  1H5  H  0 1 N N N 126.901 114.771 30.104 -1.981 0.010  -1.012 H51  CLW 14 
CLW HN11 1HN1 H  0 0 N N N 125.087 117.052 29.893 -2.170 -0.001 1.881  HN11 CLW 15 
# 
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 
CLW C1 C2   DOUB Y N 1  
CLW C1 C6   SING Y N 2  
CLW C1 H11  SING N N 3  
CLW C2 C3   SING Y N 4  
CLW C2 H21  SING N N 5  
CLW C3 C4   DOUB Y N 6  
CLW C3 O1   SING Y N 7  
CLW C4 C5   SING Y N 8  
CLW C4 N1   SING Y N 9  
CLW C5 C6   DOUB Y N 10 
CLW C5 H51  SING N N 11 
CLW C6 CL1  SING N N 12 
CLW O1 C7   SING Y N 13 
CLW C7 N1   SING Y N 14 
CLW C7 O2   DOUB N N 15 
CLW N1 HN11 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 
CLW SMILES           ACDLabs              10.04 Clc2cc1c(OC(=O)N1)cc2                                               
CLW InChI            InChI                1.02b InChI=1/C7H4ClNO2/c8-4-1-2-6-5(3-4)9-7(10)11-6/h1-3H,(H,9,10)/f/h9H 
CLW InChIKey         InChI                1.02b TZFWDZFKRBELIQ-BGGKNDAXCM                                           
CLW SMILES_CANONICAL CACTVS               3.341 Clc1ccc2OC(=O)Nc2c1                                                 
CLW SMILES           CACTVS               3.341 Clc1ccc2OC(=O)Nc2c1                                                 
CLW SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 c1cc2c(cc1Cl)NC(=O)O2                                               
CLW SMILES           "OpenEye OEToolkits" 1.5.0 c1cc2c(cc1Cl)NC(=O)O2                                               
# 
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 
CLW "SYSTEMATIC NAME" ACDLabs              10.04 5-chloro-1,3-benzoxazol-2(3H)-one 
CLW "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 5-chloro-3H-1,3-benzoxazol-2-one  
# 
