data_C2B
# 
_chem_comp.id                                    C2B 
_chem_comp.name                                  1-(4-CHLOROPHENYL)METHANAMINE 
_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                     2007-06-08 
_chem_comp.pdbx_modified_date                    2008-10-14 
_chem_comp.pdbx_ambiguous_flag                   ? 
_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                     C2B 
_chem_comp.pdbx_model_coordinates_details        ? 
_chem_comp.pdbx_model_coordinates_missing_flag   N 
_chem_comp.pdbx_ideal_coordinates_details        "Corina V3.40" 
_chem_comp.pdbx_ideal_coordinates_missing_flag   N 
_chem_comp.pdbx_model_coordinates_db_code        ? 
_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 
C2B N1   N1   N  0 1 N N N 20.321 14.144 30.597 3.593  0.005  -0.852 N1   C2B 1  
C2B CB   CB   C  0 1 N N N 21.753 14.246 30.278 2.958  0.026  0.473  CB   C2B 2  
C2B CG   CG   C  0 1 Y N N 22.232 15.369 29.433 1.460  0.017  0.311  CG   C2B 3  
C2B CD1  CD1  C  0 1 Y N N 22.870 16.473 30.000 0.778  -1.184 0.258  CD1  C2B 4  
C2B CE1  CE1  C  0 1 Y N N 23.298 17.549 29.222 -0.597 -1.193 0.110  CE1  C2B 5  
C2B CZ   CZ   C  0 1 Y N N 23.073 17.581 27.856 -1.289 0.001  0.015  CZ   C2B 6  
C2B CE2  CE2  C  0 1 Y N N 22.442 16.548 27.212 -0.606 1.202  0.068  CE2  C2B 7  
C2B CD2  CD2  C  0 1 Y N N 21.967 15.348 28.078 0.767  1.210  0.221  CD2  C2B 8  
C2B CL   CL   CL 0 0 N N N 23.559 18.946 26.982 -3.015 -0.009 -0.172 CL   C2B 9  
C2B HN11 1HN1 H  0 0 N N N 20.201 14.121 31.589 4.599  0.010  -0.770 HN11 C2B 10 
C2B HN12 2HN1 H  0 0 N N N 19.839 14.935 30.221 3.279  -0.788 -1.391 HN12 C2B 11 
C2B HB1  1HB  H  0 1 N N N 22.278 14.338 31.240 3.268  -0.853 1.038  HB1  C2B 12 
C2B HB2  2HB  H  0 1 N N N 21.955 13.351 29.671 3.260  0.927  1.007  HB2  C2B 13 
C2B HD1  HD1  H  0 1 N N N 23.036 16.495 31.067 1.319  -2.116 0.332  HD1  C2B 14 
C2B HE1  HE1  H  0 1 N N N 23.814 18.372 29.694 -1.129 -2.132 0.068  HE1  C2B 15 
C2B HE2  HE2  H  0 1 N N N 22.281 16.567 26.144 -1.146 2.135  -0.007 HE2  C2B 16 
C2B HD2  HD2  H  0 1 N N N 21.442 14.517 27.630 1.300  2.148  0.267  HD2  C2B 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 
C2B N1  CB   SING N N 1  
C2B N1  HN11 SING N N 2  
C2B N1  HN12 SING N N 3  
C2B CB  CG   SING N N 4  
C2B CB  HB1  SING N N 5  
C2B CB  HB2  SING N N 6  
C2B CG  CD1  DOUB Y N 7  
C2B CG  CD2  SING Y N 8  
C2B CD1 CE1  SING Y N 9  
C2B CD1 HD1  SING N N 10 
C2B CE1 CZ   DOUB Y N 11 
C2B CE1 HE1  SING N N 12 
C2B CZ  CE2  SING Y N 13 
C2B CZ  CL   SING N N 14 
C2B CE2 CD2  DOUB Y N 15 
C2B CE2 HE2  SING N N 16 
C2B CD2 HD2  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 
C2B SMILES           ACDLabs              10.04 Clc1ccc(cc1)CN                                   
C2B InChI            InChI                1.02b InChI=1/C7H8ClN/c8-7-3-1-6(5-9)2-4-7/h1-4H,5,9H2 
C2B InChIKey         InChI                1.02b YMVFJGSXZNNUDW-UHFFFAOYAN                        
C2B SMILES_CANONICAL CACTVS               3.341 NCc1ccc(Cl)cc1                                   
C2B SMILES           CACTVS               3.341 NCc1ccc(Cl)cc1                                   
C2B SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 c1cc(ccc1CN)Cl                                   
C2B SMILES           "OpenEye OEToolkits" 1.5.0 c1cc(ccc1CN)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 
C2B "SYSTEMATIC NAME" ACDLabs              10.04 1-(4-chlorophenyl)methanamine 
C2B "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 (4-chlorophenyl)methanamine   
# 
