data_264
# 
_chem_comp.id                                    264 
_chem_comp.name                                  (phenylamino)acetonitrile 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C8 H8 N2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2007-10-02 
_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                        132.163 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     264 
_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        2RBN 
_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 
264 CAF  CAF  C 0 1 Y N N 27.227 7.495 4.707  -1.321 -1.306 -0.000 CAF  264 1  
264 CAD  CAD  C 0 1 Y N N 26.296 6.808 5.492  -2.680 -1.064 -0.000 CAD  264 2  
264 CAC  CAC  C 0 1 Y N N 25.601 5.730 4.944  -3.153 0.235  0.000  CAC  264 3  
264 CAE  CAE  C 0 1 Y N N 25.828 5.357 3.622  -2.267 1.297  0.000  CAE  264 4  
264 CAG  CAG  C 0 1 Y N N 26.757 6.047 2.845  -0.906 1.062  -0.000 CAG  264 5  
264 CAJ  CAJ  C 0 1 Y N N 27.459 7.129 3.377  -0.428 -0.242 0.000  CAJ  264 6  
264 NAI  NAI  N 0 1 N N N 28.367 7.806 2.655  0.948  -0.482 -0.000 NAI  264 7  
264 CAH  CAH  C 0 1 N N N 28.484 7.707 1.187  1.888  0.641  0.000  CAH  264 8  
264 CAB  CAB  C 0 1 N N N 27.362 8.359 0.495  3.267  0.127  0.000  CAB  264 9  
264 NAA  NAA  N 0 1 N N N 26.496 8.845 -0.063 4.332  -0.270 -0.000 NAA  264 10 
264 HAF  HAF  H 0 1 N N N 27.776 8.321 5.134  -0.952 -2.321 0.004  HAF  264 11 
264 HAD  HAD  H 0 1 N N N 26.117 7.109 6.513  -3.375 -1.891 -0.001 HAD  264 12 
264 HAC  HAC  H 0 1 N N N 24.888 5.185 5.545  -4.217 0.421  0.000  HAC  264 13 
264 HAE  HAE  H 0 1 N N N 25.281 4.529 3.196  -2.640 2.310  0.000  HAE  264 14 
264 HAG  HAG  H 0 1 N N N 26.935 5.742 1.824  -0.215 1.892  -0.001 HAG  264 15 
264 HAI  HAI  H 0 1 N N N 28.173 8.770 2.835  1.281  -1.393 -0.000 HAI  264 16 
264 HAH1 HAH1 H 0 0 N N N 29.419 8.196 0.876  1.727  1.250  -0.890 HAH1 264 17 
264 HAH2 HAH2 H 0 0 N N N 28.475 6.641 0.917  1.727  1.249  0.891  HAH2 264 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 
264 CAF CAD  DOUB Y N 1  
264 CAF CAJ  SING Y N 2  
264 CAD CAC  SING N N 3  
264 CAC CAE  DOUB Y N 4  
264 CAE CAG  SING N N 5  
264 CAG CAJ  DOUB Y N 6  
264 CAJ NAI  SING N N 7  
264 NAI CAH  SING Y N 8  
264 CAH CAB  SING N N 9  
264 CAB NAA  TRIP Y N 10 
264 CAF HAF  SING N N 11 
264 CAD HAD  SING N N 12 
264 CAC HAC  SING N N 13 
264 CAE HAE  SING N N 14 
264 CAG HAG  SING N N 15 
264 NAI HAI  SING N N 16 
264 CAH HAH1 SING N N 17 
264 CAH HAH2 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 
264 SMILES           ACDLabs              10.04 N#CCNc1ccccc1                                       
264 InChI            InChI                1.02b InChI=1/C8H8N2/c9-6-7-10-8-4-2-1-3-5-8/h1-5,10H,7H2 
264 InChIKey         InChI                1.02b KAXCEFLQAYFJKV-UHFFFAOYAN                           
264 SMILES_CANONICAL CACTVS               3.341 N#CCNc1ccccc1                                       
264 SMILES           CACTVS               3.341 N#CCNc1ccccc1                                       
264 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 c1ccc(cc1)NCC#N                                     
264 SMILES           "OpenEye OEToolkits" 1.5.0 c1ccc(cc1)NCC#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 
264 "SYSTEMATIC NAME" ACDLabs              10.04 (phenylamino)acetonitrile   
264 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 2-phenylazanylethanenitrile 
# 
