data_CEE
# 
_chem_comp.id                                    CEE 
_chem_comp.name                                  "(2-chloroethyl)benzene" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C8 H9 Cl" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2009-02-16 
_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                        140.610 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     CEE 
_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        4G52 
_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 
CEE C1     C1     C  0 1 Y N N 39.902 0.441  32.841 0.647  0.001  0.361  C1     CEE 1  
CEE C2     C2     C  0 1 Y N N 39.816 1.122  31.625 1.316  -1.196 0.192  C2     CEE 2  
CEE C3     C3     C  0 1 Y N N 40.567 2.317  31.422 2.656  -1.198 -0.146 C3     CEE 3  
CEE C4     C4     C  0 1 Y N N 41.417 2.838  32.449 3.328  -0.002 -0.314 C4     CEE 4  
CEE C5     C5     C  0 1 Y N N 41.492 2.147  33.696 2.659  1.196  -0.146 C5     CEE 5  
CEE C6     C6     C  0 1 Y N N 40.748 0.967  33.891 1.317  1.198  0.187  C6     CEE 6  
CEE "C1'"  "C1'"  C  0 1 N N N 39.100 -0.796 33.039 -0.814 0.003  0.729  "C1'"  CEE 7  
CEE "C2'"  "C2'"  C  0 1 N N N 38.272 -0.311 34.237 -1.661 -0.002 -0.545 "C2'"  CEE 8  
CEE CL1    CL1    CL 0 0 N N N 37.066 -1.374 34.859 -3.410 0.000  -0.104 CL1    CEE 9  
CEE H2     H2     H  0 1 N N N 39.181 0.744  30.838 0.791  -2.131 0.323  H2     CEE 10 
CEE H3     H3     H  0 1 N N N 40.493 2.837  30.478 3.179  -2.134 -0.277 H3     CEE 11 
CEE H4     H4     H  0 1 N N N 41.991 3.738  32.284 4.375  -0.003 -0.577 H4     CEE 12 
CEE H5     H5     H  0 1 N N N 42.118 2.529  34.489 3.184  2.131  -0.277 H5     CEE 13 
CEE H6     H6     H  0 1 N N N 40.810 0.448  34.836 0.794  2.134  0.315  H6     CEE 14 
CEE "H1'"  "H1'"  H  0 1 N N N 38.492 -1.072 32.165 -1.041 -0.884 1.320  "H1'"  CEE 15 
CEE "H1'A" "H1'A" H  0 0 N N N 39.672 -1.723 33.191 -1.041 0.896  1.312  "H1'A" CEE 16 
CEE "H2'"  "H2'"  H  0 1 N N N 38.980 -0.118 35.056 -1.435 0.885  -1.136 "H2'"  CEE 17 
CEE "H2'A" "H2'A" H  0 0 N N N 37.716 0.561  33.863 -1.435 -0.895 -1.128 "H2'A" CEE 18 
# 
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 
CEE C2    C1     DOUB Y N 1  
CEE C1    "C1'"  SING N N 2  
CEE C1    C6     SING Y N 3  
CEE C3    C2     SING Y N 4  
CEE C2    H2     SING N N 5  
CEE C3    C4     DOUB Y N 6  
CEE C3    H3     SING N N 7  
CEE C4    C5     SING Y N 8  
CEE C4    H4     SING N N 9  
CEE C5    C6     DOUB Y N 10 
CEE C5    H5     SING N N 11 
CEE C6    H6     SING N N 12 
CEE "C1'" "C2'"  SING N N 13 
CEE "C1'" "H1'"  SING N N 14 
CEE "C1'" "H1'A" SING N N 15 
CEE "C2'" CL1    SING N N 16 
CEE "C2'" "H2'"  SING N N 17 
CEE "C2'" "H2'A" SING N N 18 
# 
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 
CEE SMILES           ACDLabs              10.04 ClCCc1ccccc1                                     
CEE SMILES_CANONICAL CACTVS               3.341 ClCCc1ccccc1                                     
CEE SMILES           CACTVS               3.341 ClCCc1ccccc1                                     
CEE SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "c1ccc(cc1)CCCl"                                 
CEE SMILES           "OpenEye OEToolkits" 1.5.0 "c1ccc(cc1)CCCl"                                 
CEE InChI            InChI                1.03  InChI=1S/C8H9Cl/c9-7-6-8-4-2-1-3-5-8/h1-5H,6-7H2 
CEE InChIKey         InChI                1.03  MNNZINNZIQVULG-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 
CEE "SYSTEMATIC NAME" ACDLabs              10.04 "(2-chloroethyl)benzene" 
CEE "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 2-chloroethylbenzene     
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
CEE "Create component"     2009-02-16 RCSB 
CEE "Modify aromatic_flag" 2011-06-04 RCSB 
CEE "Modify descriptor"    2011-06-04 RCSB 
#