data_NYL
# 
_chem_comp.id                                    NYL 
_chem_comp.name                                  N-ALLYL-ANILINE 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C9 H11 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                    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                        133.190 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     NYL 
_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        1OVK 
_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 
NYL C1   C1   C 0 1 Y N N 27.406 7.085 3.796  -0.287 0.059  -0.463 C1   NYL 1  
NYL C2   C2   C 0 1 Y N N 26.796 5.972 3.208  -1.296 -0.044 -1.412 C2   NYL 2  
NYL C3   C3   C 0 1 Y N N 27.241 7.300 5.157  1.041  0.079  -0.867 C3   NYL 3  
NYL N4   N4   N 0 1 N N N 28.188 7.998 3.053  -0.608 0.148  0.892  N4   NYL 4  
NYL C5   C5   C 0 1 Y N N 26.026 5.092 3.972  -0.975 -0.132 -2.753 C5   NYL 5  
NYL C6   C6   C 0 1 Y N N 26.477 6.416 5.914  1.355  -0.014 -2.208 C6   NYL 6  
NYL C7   C7   C 0 1 Y N N 25.864 5.307 5.337  0.348  -0.117 -3.150 C7   NYL 7  
NYL C13  C13  C 0 1 N N N 28.419 7.734 1.630  0.456  0.258  1.891  C13  NYL 8  
NYL C15  C15  C 0 1 N N N 27.906 8.868 0.751  -0.152 0.340  3.268  C15  NYL 9  
NYL C16  C16  C 0 1 N N N 27.205 8.625 -0.344 0.134  -0.569 4.166  C16  NYL 10 
NYL HC2  HC2  H 0 1 N N N 26.924 5.786 2.128  -2.331 -0.056 -1.103 HC2  NYL 11 
NYL HC3  HC3  H 0 1 N N N 27.716 8.172 5.636  1.828  0.160  -0.132 HC3  NYL 12 
NYL HN4  HN4  H 0 1 N N N 29.089 8.115 3.517  -1.537 0.138  1.172  HN4  NYL 13 
NYL HC5  HC5  H 0 1 N N N 25.543 4.223 3.495  -1.759 -0.214 -3.491 HC5  NYL 14 
NYL HC6  HC6  H 0 1 N N N 26.355 6.598 6.995  2.389  -0.003 -2.522 HC6  NYL 15 
NYL HC7  HC7  H 0 1 N N N 25.263 4.613 5.948  0.597  -0.187 -4.199 HC7  NYL 16 
NYL H131 1H13 H 0 0 N N N 27.983 6.755 1.324  1.043  1.156  1.700  H131 NYL 17 
NYL H132 2H13 H 0 0 N N N 29.494 7.519 1.427  1.102  -0.617 1.831  H132 NYL 18 
NYL H15  H15  H 0 1 N N N 28.053 9.948 0.920  -0.824 1.148  3.514  H15  NYL 19 
NYL H161 1H16 H 0 0 N N N 26.834 9.446 -0.980 -0.301 -0.511 5.152  H161 NYL 20 
NYL H162 2H16 H 0 0 N N N 27.058 7.545 -0.513 0.803  -1.380 3.918  H162 NYL 21 
# 
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 
NYL C1  C2   DOUB Y N 1  
NYL C1  C3   SING Y N 2  
NYL C1  N4   SING N N 3  
NYL C2  C5   SING Y N 4  
NYL C2  HC2  SING N N 5  
NYL C3  C6   DOUB Y N 6  
NYL C3  HC3  SING N N 7  
NYL N4  C13  SING N N 8  
NYL N4  HN4  SING N N 9  
NYL C5  C7   DOUB Y N 10 
NYL C5  HC5  SING N N 11 
NYL C6  C7   SING Y N 12 
NYL C6  HC6  SING N N 13 
NYL C7  HC7  SING N N 14 
NYL C13 C15  SING N N 15 
NYL C13 H131 SING N N 16 
NYL C13 H132 SING N N 17 
NYL C15 C16  DOUB N N 18 
NYL C15 H15  SING N N 19 
NYL C16 H161 SING N N 20 
NYL C16 H162 SING N N 21 
# 
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 
NYL SMILES           ACDLabs              10.04 "C(=C)\CNc1ccccc1"                                     
NYL SMILES_CANONICAL CACTVS               3.341 C=CCNc1ccccc1                                          
NYL SMILES           CACTVS               3.341 C=CCNc1ccccc1                                          
NYL SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 C=CCNc1ccccc1                                          
NYL SMILES           "OpenEye OEToolkits" 1.5.0 C=CCNc1ccccc1                                          
NYL InChI            InChI                1.03  InChI=1S/C9H11N/c1-2-8-10-9-6-4-3-5-7-9/h2-7,10H,1,8H2 
NYL InChIKey         InChI                1.03  LQFLWKPCQITJIH-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 
NYL "SYSTEMATIC NAME" ACDLabs              10.04 N-prop-2-en-1-ylaniline 
NYL "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 N-prop-2-enylaniline    
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
NYL "Create component"  2003-03-27 RCSB 
NYL "Modify descriptor" 2011-06-04 RCSB 
# 
