data_A1AB0
# 
_chem_comp.id                                    A1AB0 
_chem_comp.name                                  2-phenylpyridin-4-amine 
_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                     2024-01-05 
_chem_comp.pdbx_modified_date                    2024-08-09 
_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                     A1AB0 
_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        8VIE 
_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.pdbx_n_terminal_atom_flag 
_chem_comp_atom.pdbx_backbone_atom_flag 
_chem_comp_atom.pdbx_c_terminal_atom_flag 
_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 
A1AB0 C10  C1  C 0 1 Y N N N N N 136.539 135.189 126.650 2.959  1.430  0.005  C10  A1AB0 1  
A1AB0 C13  C2  C 0 1 Y N N N N N 135.667 137.314 128.192 1.942  -1.150 -0.009 C13  A1AB0 2  
A1AB0 C02  C3  C 0 1 Y N N N N N 136.558 134.957 132.245 -2.625 0.601  0.002  C02  A1AB0 3  
A1AB0 C03  C4  C 0 1 Y N N N N N 136.306 136.134 132.928 -3.086 -0.716 0.001  C03  A1AB0 4  
A1AB0 C04  C5  C 0 1 Y N N N N N 136.019 137.271 132.193 -2.172 -1.750 0.003  C04  A1AB0 5  
A1AB0 C06  C6  C 0 1 Y N N N N N 136.220 136.131 130.199 -0.393 -0.274 -0.004 C06  A1AB0 6  
A1AB0 C07  C7  C 0 1 Y N N N N N 136.516 134.947 130.860 -1.249 0.821  -0.001 C07  A1AB0 7  
A1AB0 C08  C8  C 0 1 Y N N N N N 136.165 136.177 128.809 1.075  -0.059 -0.006 C08  A1AB0 8  
A1AB0 C09  C9  C 0 1 Y N N N N N 136.604 135.114 128.032 1.592  1.235  -0.004 C09  A1AB0 9  
A1AB0 C11  C10 C 0 1 Y N N N N N 136.039 136.325 126.039 3.815  0.343  0.007  C11  A1AB0 10 
A1AB0 C12  C11 C 0 1 Y N N N N N 135.603 137.388 126.810 3.307  -0.943 -0.000 C12  A1AB0 11 
A1AB0 N01  N1  N 0 1 N N N N N N 136.864 133.742 132.977 -3.517 1.669  -0.000 N01  A1AB0 12 
A1AB0 N05  N2  N 0 1 Y N N N N N 135.984 137.244 130.873 -0.876 -1.511 0.006  N05  A1AB0 13 
A1AB0 H101 H1  H 0 0 N N N N N N 136.879 134.359 126.049 3.360  2.432  0.006  H101 A1AB0 14 
A1AB0 H131 H2  H 0 0 N N N N N N 135.327 138.146 128.791 1.547  -2.155 -0.011 H131 A1AB0 15 
A1AB0 H031 H3  H 0 0 N N N N N N 136.333 136.164 134.007 -4.146 -0.923 -0.001 H031 A1AB0 16 
A1AB0 H041 H4  H 0 0 N N N N N N 135.820 138.199 132.709 -2.525 -2.771 0.003  H041 A1AB0 17 
A1AB0 H071 H5  H 0 0 N N N N N N 136.709 134.039 130.308 -0.854 1.826  -0.009 H071 A1AB0 18 
A1AB0 H091 H6  H 0 0 N N N N N N 136.997 134.227 128.506 0.925  2.085  -0.010 H091 A1AB0 19 
A1AB0 H111 H7  H 0 0 N N N N N N 135.989 136.382 124.962 4.883  0.500  0.015  H111 A1AB0 20 
A1AB0 H121 H8  H 0 0 N N N N N N 135.213 138.276 126.334 3.980  -1.788 0.002  H121 A1AB0 21 
A1AB0 H012 H9  H 0 0 N N N N N N 136.851 133.932 133.959 -4.473 1.503  -0.003 H012 A1AB0 22 
A1AB0 H011 H10 H 0 0 N N N N N N 136.181 133.043 132.764 -3.184 2.580  0.000  H011 A1AB0 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 
A1AB0 C11 C10  DOUB Y N 1  
A1AB0 C11 C12  SING Y N 2  
A1AB0 C10 C09  SING Y N 3  
A1AB0 C12 C13  DOUB Y N 4  
A1AB0 C09 C08  DOUB Y N 5  
A1AB0 C13 C08  SING Y N 6  
A1AB0 C08 C06  SING N N 7  
A1AB0 C06 C07  DOUB Y N 8  
A1AB0 C06 N05  SING Y N 9  
A1AB0 C07 C02  SING Y N 10 
A1AB0 N05 C04  DOUB Y N 11 
A1AB0 C04 C03  SING Y N 12 
A1AB0 C02 C03  DOUB Y N 13 
A1AB0 C02 N01  SING N N 14 
A1AB0 C10 H101 SING N N 15 
A1AB0 C13 H131 SING N N 16 
A1AB0 C03 H031 SING N N 17 
A1AB0 C04 H041 SING N N 18 
A1AB0 C07 H071 SING N N 19 
A1AB0 C09 H091 SING N N 20 
A1AB0 C11 H111 SING N N 21 
A1AB0 C12 H121 SING N N 22 
A1AB0 N01 H012 SING N N 23 
A1AB0 N01 H011 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 
A1AB0 SMILES           ACDLabs              12.01 "Nc1ccnc(c1)c1ccccc1"                                                    
A1AB0 InChI            InChI                1.06  "InChI=1S/C11H10N2/c12-10-6-7-13-11(8-10)9-4-2-1-3-5-9/h1-8H,(H2,12,13)" 
A1AB0 InChIKey         InChI                1.06  CHVKPWIABFICLK-UHFFFAOYSA-N                                              
A1AB0 SMILES_CANONICAL CACTVS               3.385 "Nc1ccnc(c1)c2ccccc2"                                                    
A1AB0 SMILES           CACTVS               3.385 "Nc1ccnc(c1)c2ccccc2"                                                    
A1AB0 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "c1ccc(cc1)c2cc(ccn2)N"                                                  
A1AB0 SMILES           "OpenEye OEToolkits" 2.0.7 "c1ccc(cc1)c2cc(ccn2)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 
A1AB0 "SYSTEMATIC NAME" ACDLabs              12.01 2-phenylpyridin-4-amine 
A1AB0 "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 2-phenylpyridin-4-amine 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
A1AB0 "Create component" 2024-01-05 RCSB 
A1AB0 "Initial release"  2024-08-14 RCSB 
# 
