data_9CL
# 
_chem_comp.id                                    9CL 
_chem_comp.name                                  "(chloromethyl)benzene" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C7 H7 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                        126.583 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     9CL 
_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        3G4Y 
_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 
9CL C   C   C  0 1 N N N 17.074 5.665 16.082 1.376  -0.005 0.951  C   9CL 1  
9CL C1  C1  C  0 1 Y N N 17.480 4.261 15.728 -0.054 -0.002 0.476  C1  9CL 2  
9CL C2  C2  C  0 1 Y N N 16.579 3.388 15.134 -0.708 1.196  0.258  C2  9CL 3  
9CL C3  C3  C  0 1 Y N N 16.978 2.097 14.814 -2.020 1.199  -0.177 C3  9CL 4  
9CL C4  C4  C  0 1 Y N N 18.273 1.678 15.089 -2.678 0.003  -0.395 C4  9CL 5  
9CL C5  C5  C  0 1 Y N N 19.172 2.553 15.682 -2.024 -1.196 -0.179 C5  9CL 6  
9CL C6  C6  C  0 1 Y N N 18.776 3.844 15.999 -0.711 -1.198 0.252  C6  9CL 7  
9CL CL1 CL1 CL 0 0 N N N 16.430 5.781 17.775 2.482  0.002  -0.473 CL1 9CL 8  
9CL H   H   H  0 1 N N N 17.955 6.318 15.996 1.559  0.882  1.557  H   9CL 9  
9CL HA  HA  H  0 1 N N N 16.288 5.990 15.384 1.559  -0.898 1.548  HA  9CL 10 
9CL H2  H2  H  0 1 N N N 15.571 3.712 14.921 -0.194 2.130  0.429  H2  9CL 11 
9CL H3  H3  H  0 1 N N N 16.279 1.417 14.350 -2.531 2.135  -0.346 H3  9CL 12 
9CL H4  H4  H  0 1 N N N 18.580 0.673 14.842 -3.703 0.005  -0.735 H4  9CL 13 
9CL H5  H5  H  0 1 N N N 20.180 2.229 15.897 -2.538 -2.130 -0.349 H5  9CL 14 
9CL H6  H6  H  0 1 N N N 19.477 4.526 16.457 -0.198 -2.135 0.417  H6  9CL 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 
9CL C1 C   SING N N 1  
9CL C  CL1 SING N N 2  
9CL C  H   SING N N 3  
9CL C  HA  SING N N 4  
9CL C2 C1  DOUB Y N 5  
9CL C1 C6  SING Y N 6  
9CL C3 C2  SING Y N 7  
9CL C2 H2  SING N N 8  
9CL C3 C4  DOUB Y N 9  
9CL C3 H3  SING N N 10 
9CL C4 C5  SING Y N 11 
9CL C4 H4  SING N N 12 
9CL C5 C6  DOUB Y N 13 
9CL C5 H5  SING N N 14 
9CL C6 H6  SING N N 15 
# 
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 
9CL SMILES           ACDLabs              12.01 ClCc1ccccc1                                  
9CL SMILES_CANONICAL CACTVS               3.370 ClCc1ccccc1                                  
9CL SMILES           CACTVS               3.370 ClCc1ccccc1                                  
9CL SMILES_CANONICAL "OpenEye OEToolkits" 1.7.0 "c1ccc(cc1)CCl"                              
9CL SMILES           "OpenEye OEToolkits" 1.7.0 "c1ccc(cc1)CCl"                              
9CL InChI            InChI                1.03  InChI=1S/C7H7Cl/c8-6-7-4-2-1-3-5-7/h1-5H,6H2 
9CL InChIKey         InChI                1.03  KCXMKQUNVWSEMD-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 
9CL "SYSTEMATIC NAME" ACDLabs              12.01 "(chloromethyl)benzene" 
9CL "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.0 chloromethylbenzene     
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
9CL "Create component"     2009-02-16 RCSB 
9CL "Modify synonyms"      2011-02-21 RCSB 
9CL "Modify aromatic_flag" 2011-06-04 RCSB 
9CL "Modify descriptor"    2011-06-04 RCSB 
#