data_A1A3F
# 
_chem_comp.id                                    A1A3F 
_chem_comp.name                                  "(3P)-3-(6-amino-4-methylpyridin-2-yl)-5-[(methylamino)methyl]benzonitrile" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C15 H16 N4" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2024-08-23 
_chem_comp.pdbx_modified_date                    2025-04-25 
_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                        252.314 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1A3F 
_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        9CW8 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  RCSB 
_chem_comp.pdbx_pcm                              ? 
# 
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 
A1A3F N01 N1  N 0 1 Y N N N N N 65.325 27.941 -185.340 1.839  1.292  -0.085 N01 A1A3F 1  
A1A3F C02 C1  C 0 1 Y N N N N N 66.414 28.368 -186.019 3.118  1.622  -0.020 C02 A1A3F 2  
A1A3F N02 N2  N 0 1 N N N N N N 67.376 27.487 -186.371 3.485  2.962  -0.057 N02 A1A3F 3  
A1A3F C03 C2  C 0 1 Y N N N N N 66.537 29.702 -186.391 4.101  0.642  0.085  C03 A1A3F 4  
A1A3F C04 C3  C 0 1 Y N N N N N 65.539 30.589 -186.031 3.727  -0.690 0.121  C04 A1A3F 5  
A1A3F C05 C4  C 0 1 Y N N N N N 64.439 30.132 -185.320 2.378  -1.004 0.051  C05 A1A3F 6  
A1A3F C06 C5  C 0 1 Y N N N N N 64.342 28.788 -184.976 1.447  0.024  -0.053 C06 A1A3F 7  
A1A3F C07 C6  C 0 1 N N N N N N 65.634 32.035 -186.414 4.765  -1.778 0.234  C07 A1A3F 8  
A1A3F C11 C7  C 0 1 Y N N N N N 63.173 28.258 -184.210 0.001  -0.300 -0.129 C11 A1A3F 9  
A1A3F C12 C8  C 0 1 Y N N N N N 62.698 28.962 -183.105 -0.426 -1.617 0.008  C12 A1A3F 10 
A1A3F C13 C9  C 0 1 Y N N N N N 61.597 28.468 -182.384 -1.786 -1.913 -0.064 C13 A1A3F 11 
A1A3F C14 C10 C 0 1 Y N N N N N 61.006 27.290 -182.779 -2.711 -0.887 -0.273 C14 A1A3F 12 
A1A3F C15 C11 C 0 1 Y N N N N N 61.478 26.571 -183.875 -2.279 0.417  -0.408 C15 A1A3F 13 
A1A3F C16 C12 C 0 1 Y N N N N N 62.560 27.068 -184.607 -0.933 0.716  -0.333 C16 A1A3F 14 
A1A3F C17 C13 C 0 1 N N N N N N 61.127 29.067 -181.341 -2.235 -3.266 0.076  C17 A1A3F 15 
A1A3F C19 C14 C 0 1 N N N N N N 60.747 25.285 -184.211 -3.281 1.520  -0.634 C19 A1A3F 16 
A1A3F N20 N3  N 0 1 N N N N N N 61.627 24.161 -184.604 -3.718 2.057  0.661  N20 A1A3F 17 
A1A3F C21 C15 C 0 1 N N N N N N 62.721 23.902 -183.649 -4.698 3.136  0.480  C21 A1A3F 18 
A1A3F N18 N4  N 0 1 N N N N N N 60.700 29.663 -180.437 -2.590 -4.339 0.187  N18 A1A3F 19 
A1A3F H1  H1  H 0 1 N N N N N N 67.124 26.573 -186.053 2.805  3.650  -0.130 H1  A1A3F 20 
A1A3F H2  H2  H 0 1 N N N N N N 67.472 27.479 -187.366 4.422  3.210  -0.009 H2  A1A3F 21 
A1A3F H3  H3  H 0 1 N N N N N N 67.397 30.039 -186.951 5.144  0.918  0.137  H3  A1A3F 22 
A1A3F H4  H4  H 0 1 N N N N N N 63.658 30.820 -185.033 2.055  -2.034 0.076  H4  A1A3F 23 
A1A3F H5  H5  H 0 1 N N N N N N 65.162 32.186 -187.396 4.951  -1.994 1.286  H5  A1A3F 24 
A1A3F H6  H6  H 0 1 N N N N N N 65.118 32.648 -185.661 4.404  -2.678 -0.264 H6  A1A3F 25 
A1A3F H7  H7  H 0 1 N N N N N N 66.692 32.332 -186.466 5.690  -1.447 -0.239 H7  A1A3F 26 
A1A3F H8  H8  H 0 1 N N N N N N 63.174 29.883 -182.804 0.293  -2.406 0.169  H8  A1A3F 27 
A1A3F H9  H9  H 0 1 N N N N N N 60.157 26.914 -182.227 -3.765 -1.114 -0.330 H9  A1A3F 28 
A1A3F H10 H10 H 0 1 N N N N N N 62.920 26.535 -185.475 -0.602 1.739  -0.435 H10 A1A3F 29 
A1A3F H11 H11 H 0 1 N N N N N N 60.058 25.489 -185.044 -2.821 2.315  -1.220 H11 A1A3F 30 
A1A3F H12 H12 H 0 1 N N N N N N 60.171 24.977 -183.326 -4.142 1.123  -1.172 H12 A1A3F 31 
A1A3F H13 H13 H 0 1 N N N N N N 61.069 23.334 -184.677 -4.090 1.326  1.249  H13 A1A3F 32 
A1A3F H15 H15 H 0 1 N N N N N N 63.329 23.058 -184.007 -4.247 3.943  -0.098 H15 A1A3F 33 
A1A3F H16 H16 H 0 1 N N N N N N 63.353 24.798 -183.564 -5.569 2.752  -0.050 H16 A1A3F 34 
A1A3F H17 H17 H 0 1 N N N N N N 62.297 23.657 -182.664 -5.004 3.516  1.455  H17 A1A3F 35 
# 
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 
A1A3F C07 C04 SING N N 1  
A1A3F C03 C04 DOUB Y N 2  
A1A3F C03 C02 SING Y N 3  
A1A3F N02 C02 SING N N 4  
A1A3F C04 C05 SING Y N 5  
A1A3F C02 N01 DOUB Y N 6  
A1A3F N01 C06 SING Y N 7  
A1A3F C05 C06 DOUB Y N 8  
A1A3F C06 C11 SING N N 9  
A1A3F C16 C11 DOUB Y N 10 
A1A3F C16 C15 SING Y N 11 
A1A3F N20 C19 SING N N 12 
A1A3F N20 C21 SING N N 13 
A1A3F C19 C15 SING N N 14 
A1A3F C11 C12 SING Y N 15 
A1A3F C15 C14 DOUB Y N 16 
A1A3F C12 C13 DOUB Y N 17 
A1A3F C14 C13 SING Y N 18 
A1A3F C13 C17 SING N N 19 
A1A3F C17 N18 TRIP N N 20 
A1A3F N02 H1  SING N N 21 
A1A3F N02 H2  SING N N 22 
A1A3F C03 H3  SING N N 23 
A1A3F C05 H4  SING N N 24 
A1A3F C07 H5  SING N N 25 
A1A3F C07 H6  SING N N 26 
A1A3F C07 H7  SING N N 27 
A1A3F C12 H8  SING N N 28 
A1A3F C14 H9  SING N N 29 
A1A3F C16 H10 SING N N 30 
A1A3F C19 H11 SING N N 31 
A1A3F C19 H12 SING N N 32 
A1A3F N20 H13 SING N N 33 
A1A3F C21 H15 SING N N 34 
A1A3F C21 H16 SING N N 35 
A1A3F C21 H17 SING N N 36 
# 
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 
A1A3F SMILES           ACDLabs              14.52 "Cc1cc(nc(N)c1)c1cc(C#N)cc(CNC)c1"                                                                       
A1A3F InChI            InChI                1.06  "InChI=1S/C15H16N4/c1-10-3-14(19-15(17)4-10)13-6-11(8-16)5-12(7-13)9-18-2/h3-7,18H,9H2,1-2H3,(H2,17,19)" 
A1A3F InChIKey         InChI                1.06  KMIIYZIQKGGZIB-UHFFFAOYSA-N                                                                              
A1A3F SMILES_CANONICAL CACTVS               3.385 "CNCc1cc(cc(c1)c2cc(C)cc(N)n2)C#N"                                                                       
A1A3F SMILES           CACTVS               3.385 "CNCc1cc(cc(c1)c2cc(C)cc(N)n2)C#N"                                                                       
A1A3F SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "Cc1cc(nc(c1)N)c2cc(cc(c2)C#N)CNC"                                                                       
A1A3F SMILES           "OpenEye OEToolkits" 2.0.7 "Cc1cc(nc(c1)N)c2cc(cc(c2)C#N)CNC"                                                                       
# 
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 
A1A3F "SYSTEMATIC NAME" ACDLabs              14.52 "(3P)-3-(6-amino-4-methylpyridin-2-yl)-5-[(methylamino)methyl]benzonitrile"   
A1A3F "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "3-(6-azanyl-4-methyl-pyridin-2-yl)-5-(methylaminomethyl)benzenecarbonitrile" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
A1A3F "Create component" 2024-08-23 RCSB 
A1A3F "Initial release"  2025-04-30 RCSB 
# 
