data_N6Y
# 
_chem_comp.id                                    N6Y 
_chem_comp.name                                  "3-(pyridin-3-yl)aniline" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C11 H10 N2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2016-03-11 
_chem_comp.pdbx_modified_date                    2016-03-18 
_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                        170.210 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     N6Y 
_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        5FYY 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  EBI 
# 
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 
N6Y C    C    C 0 1 Y N N 85.966 66.439 13.472 -3.305 0.925  0.002  C    N6Y 1  
N6Y N    N    N 0 1 Y N N 83.952 66.173 12.209 -2.909 -1.393 -0.001 N    N6Y 2  
N6Y C1   C1   C 0 1 Y N N 84.821 66.934 12.886 -3.756 -0.382 0.000  C1   N6Y 3  
N6Y N1   N1   N 0 1 N N N 84.124 59.905 10.790 3.496  -1.702 0.000  N1   N6Y 4  
N6Y C2   C2   C 0 1 Y N N 84.234 64.872 12.103 -1.605 -1.208 -0.001 C2   N6Y 5  
N6Y C3   C3   C 0 1 Y N N 85.362 64.267 12.642 -1.072 0.080  0.000  C3   N6Y 6  
N6Y C4   C4   C 0 1 Y N N 86.237 65.093 13.346 -1.943 1.172  0.001  C4   N6Y 7  
N6Y C5   C5   C 0 1 Y N N 85.646 62.828 12.451 0.398  0.287  0.000  C5   N6Y 8  
N6Y C6   C6   C 0 1 Y N N 84.753 62.032 11.733 1.257  -0.808 -0.000 C6   N6Y 9  
N6Y C7   C7   C 0 1 Y N N 85.009 60.676 11.524 2.630  -0.607 0.000  C7   N6Y 10 
N6Y C8   C8   C 0 1 Y N N 86.174 60.120 12.051 3.142  0.685  0.001  C8   N6Y 11 
N6Y C9   C9   C 0 1 Y N N 87.070 60.904 12.755 2.288  1.771  0.002  C9   N6Y 12 
N6Y C10  C10  C 0 1 Y N N 86.805 62.246 12.955 0.921  1.580  -0.005 C10  N6Y 13 
N6Y H    H    H 0 1 N N N 86.635 67.089 14.016 -4.009 1.745  -0.002 H    N6Y 14 
N6Y H1   H1   H 0 1 N N N 84.614 67.990 12.978 -4.818 -0.578 0.000  H1   N6Y 15 
N6Y HN1  HN1  H 0 1 N N N 84.462 58.965 10.741 3.138  -2.604 -0.000 HN1  N6Y 16 
N6Y HN1A HN1A H 0 0 N N N 83.227 59.914 11.233 4.456  -1.561 0.001  HN1A N6Y 17 
N6Y H2   H2   H 0 1 N N N 83.538 64.248 11.562 -0.943 -2.061 -0.001 H2   N6Y 18 
N6Y H4   H4   H 0 1 N N N 87.128 64.678 13.793 -1.563 2.183  0.002  H4   N6Y 19 
N6Y H6   H6   H 0 1 N N N 83.851 62.471 11.333 0.857  -1.810 -0.000 H6   N6Y 20 
N6Y H8   H8   H 0 1 N N N 86.378 59.069 11.908 4.211  0.840  0.002  H8   N6Y 21 
N6Y H9   H9   H 0 1 N N N 87.976 60.468 13.148 2.691  2.773  0.003  H9   N6Y 22 
N6Y H10  H10  H 0 1 N N N 87.507 62.851 13.510 0.256  2.431  -0.009 H10  N6Y 23 
# 
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 
N6Y C   C1   DOUB Y N 1  
N6Y C   C4   SING Y N 2  
N6Y N   C1   SING Y N 3  
N6Y N   C2   DOUB Y N 4  
N6Y N1  C7   SING N N 5  
N6Y C2  C3   SING Y N 6  
N6Y C3  C4   DOUB Y N 7  
N6Y C3  C5   SING N N 8  
N6Y C5  C6   DOUB Y N 9  
N6Y C5  C10  SING Y N 10 
N6Y C6  C7   SING Y N 11 
N6Y C7  C8   DOUB Y N 12 
N6Y C8  C9   SING Y N 13 
N6Y C9  C10  DOUB Y N 14 
N6Y C   H    SING N N 15 
N6Y C1  H1   SING N N 16 
N6Y N1  HN1  SING N N 17 
N6Y N1  HN1A SING N N 18 
N6Y C2  H2   SING N N 19 
N6Y C4  H4   SING N N 20 
N6Y C6  H6   SING N N 21 
N6Y C8  H8   SING N N 22 
N6Y C9  H9   SING N N 23 
N6Y C10 H10  SING N N 24 
# 
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 
N6Y SMILES           ACDLabs              12.01 "c1cncc(c1)c2cc(N)ccc2"                                             
N6Y InChI            InChI                1.03  "InChI=1S/C11H10N2/c12-11-5-1-3-9(7-11)10-4-2-6-13-8-10/h1-8H,12H2" 
N6Y InChIKey         InChI                1.03  YTJQJGKMRLQBJP-UHFFFAOYSA-N                                         
N6Y SMILES_CANONICAL CACTVS               3.385 "Nc1cccc(c1)c2cccnc2"                                               
N6Y SMILES           CACTVS               3.385 "Nc1cccc(c1)c2cccnc2"                                               
N6Y SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "c1cc(cc(c1)N)c2cccnc2"                                             
N6Y SMILES           "OpenEye OEToolkits" 1.7.6 "c1cc(cc(c1)N)c2cccnc2"                                             
# 
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 
N6Y "SYSTEMATIC NAME" ACDLabs              12.01 "3-(pyridin-3-yl)aniline" 
N6Y "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 3-pyridin-3-ylaniline     
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
N6Y "Create component" 2016-03-11 EBI  
N6Y "Initial release"  2016-03-23 RCSB 
# 
