data_MCE
# 
_chem_comp.id                                    MCE 
_chem_comp.name                                  "CHLOROETHYL GROUP" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C2 H5 Cl" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     1999-07-08 
_chem_comp.pdbx_modified_date                    2008-10-14 
_chem_comp.pdbx_ambiguous_flag                   N 
_chem_comp.pdbx_release_status                   OBS 
_chem_comp.pdbx_replaced_by                      ? 
_chem_comp.pdbx_replaces                         ? 
_chem_comp.formula_weight                        64.514 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     MCE 
_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        2DHD 
_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 
MCE C1  C1  C  0 1 N N N 29.908 103.649 28.480 1.713  -0.390 0.000  C1  MCE 1 
MCE C2  C2  C  0 1 N N N 29.705 104.046 29.918 0.619  0.679  0.000  C2  MCE 2 
MCE CL  CL  CL 0 0 N N N 29.744 105.702 30.130 -0.999 -0.117 0.000  CL  MCE 3 
MCE H11 1H1 H  0 1 N N N 30.849 104.085 28.071 1.614  -1.011 0.890  H11 MCE 4 
MCE H12 2H1 H  0 1 N N N 29.882 102.543 28.339 1.614  -1.012 -0.889 H12 MCE 5 
MCE H13 3H1 H  0 1 N N N 29.172 104.158 27.814 2.691  0.091  0.000  H13 MCE 6 
MCE H21 1H2 H  0 1 N N N 28.763 103.609 30.327 0.718  1.301  0.889  H21 MCE 7 
MCE H22 2H2 H  0 1 N N N 30.440 103.537 30.583 0.718  1.300  -0.891 H22 MCE 8 
# 
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 
MCE C1 C2  SING N N 1 
MCE C1 H11 SING N N 2 
MCE C1 H12 SING N N 3 
MCE C1 H13 SING N N 4 
MCE C2 CL  SING N N 5 
MCE C2 H21 SING N N 6 
MCE C2 H22 SING N N 7 
# 
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 
MCE SMILES           ACDLabs              10.04 ClCC                           
MCE InChI            InChI                1.02b InChI=1/C2H5Cl/c1-2-3/h2H2,1H3 
MCE InChIKey         InChI                1.02b HRYZWHHZPQKTII-UHFFFAOYAJ      
MCE SMILES_CANONICAL CACTVS               3.341 CCCl                           
MCE SMILES           CACTVS               3.341 CCCl                           
MCE SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 CCCl                           
MCE SMILES           "OpenEye OEToolkits" 1.5.0 CCCl                           
# 
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 
MCE "SYSTEMATIC NAME" ACDLabs              10.04 chloroethane 
MCE "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 chloroethane 
# 
