data_2CM
# 
_chem_comp.id                                    2CM 
_chem_comp.name                                  2-CHLORO-6-METHYL-ANILINE 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C7 H8 Cl N" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2003-03-27 
_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                        141.598 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     2CM 
_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        1OVH 
_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 
2CM C1   C1   C  0 1 Y N N 27.373 6.768 3.558 0.273  -0.629 -0.004 C1   2CM 1  
2CM C2   C2   C  0 1 Y N N 27.118 7.338 4.793 1.598  -0.217 0.001  C2   2CM 2  
2CM C3   C3   C  0 1 Y N N 26.778 5.544 3.280 -0.746 0.317  0.001  C3   2CM 3  
2CM N4   N4   N  0 1 N N N 28.198 7.414 2.662 -0.037 -1.992 -0.003 N4   2CM 4  
2CM C5   C5   C  0 1 Y N N 26.296 6.699 5.724 1.901  1.131  0.000  C5   2CM 5  
2CM C6   C6   C  0 1 N N N 27.783 8.647 5.080 2.706  -1.239 0.003  C6   2CM 6  
2CM C7   C7   C  0 1 Y N N 25.937 4.900 4.180 -0.436 1.663  0.000  C7   2CM 7  
2CM CL8  CL8  CL 0 0 N N N 27.095 4.807 1.822 -2.406 -0.193 0.001  CL8  2CM 8  
2CM C9   C9   C  0 1 Y N N 25.696 5.480 5.419 0.886  2.070  -0.001 C9   2CM 9  
2CM HN41 1HN4 H  0 0 N N N 29.089 7.604 3.121 -0.964 -2.279 0.001  HN41 2CM 10 
2CM HN42 2HN4 H  0 0 N N N 28.386 6.994 1.752 0.674  -2.651 -0.006 HN42 2CM 11 
2CM HC5  HC5  H  0 1 N N N 26.119 7.162 6.710 2.933  1.452  -0.001 HC5  2CM 12 
2CM HC61 1HC6 H  0 0 N N N 27.536 9.376 4.274 2.973  -1.484 1.031  HC61 2CM 13 
2CM HC62 2HC6 H  0 0 N N N 27.578 9.106 6.075 2.369  -2.140 -0.510 HC62 2CM 14 
2CM HC63 3HC6 H  0 0 N N N 28.884 8.547 4.935 3.576  -0.832 -0.511 HC63 2CM 15 
2CM HC7  HC7  H  0 1 N N N 25.466 3.939 3.914 -1.226 2.399  -0.001 HC7  2CM 16 
2CM HC9  HC9  H  0 1 N N N 25.038 4.980 6.150 1.126  3.122  -0.002 HC9  2CM 17 
# 
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 
2CM C1 C2   SING Y N 1  
2CM C1 C3   DOUB Y N 2  
2CM C1 N4   SING N N 3  
2CM C2 C5   DOUB Y N 4  
2CM C2 C6   SING N N 5  
2CM C3 C7   SING Y N 6  
2CM C3 CL8  SING N N 7  
2CM N4 HN41 SING N N 8  
2CM N4 HN42 SING N N 9  
2CM C5 C9   SING Y N 10 
2CM C5 HC5  SING N N 11 
2CM C6 HC61 SING N N 12 
2CM C6 HC62 SING N N 13 
2CM C6 HC63 SING N N 14 
2CM C7 C9   DOUB Y N 15 
2CM C7 HC7  SING N N 16 
2CM C9 HC9  SING N N 17 
# 
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 
2CM SMILES           ACDLabs              10.04 Clc1cccc(c1N)C                                     
2CM InChI            InChI                1.02b InChI=1/C7H8ClN/c1-5-3-2-4-6(8)7(5)9/h2-4H,9H2,1H3 
2CM InChIKey         InChI                1.02b WFNLHDJJZSJARK-UHFFFAOYAV                          
2CM SMILES_CANONICAL CACTVS               3.341 Cc1cccc(Cl)c1N                                     
2CM SMILES           CACTVS               3.341 Cc1cccc(Cl)c1N                                     
2CM SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 Cc1cccc(c1N)Cl                                     
2CM SMILES           "OpenEye OEToolkits" 1.5.0 Cc1cccc(c1N)Cl                                     
# 
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 
2CM "SYSTEMATIC NAME" ACDLabs              10.04 2-chloro-6-methylaniline  
2CM "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 2-chloro-6-methyl-aniline 
# 
