data_A1A0G
# 
_chem_comp.id                                    A1A0G 
_chem_comp.name                                  "(6P)-6-{3-chloro-5-[(methylamino)methyl]phenyl}-4-methylpyridin-2-amine" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C14 H16 Cl N3" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2024-07-30 
_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                        261.750 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1A0G 
_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        9CVW 
_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 
A1A0G C11 C1  C  0 1 Y N N N N N -11.076 -0.600 -38.880 -0.066 0.196  -0.140 C11 A1A0G 1  
A1A0G C12 C2  C  0 1 Y N N N N N -10.377 -1.747 -38.506 0.416  1.499  -0.026 C12 A1A0G 2  
A1A0G C13 C3  C  0 1 Y N N N N N -9.085  -1.614 -37.992 1.774  1.738  -0.097 C13 A1A0G 3  
A1A0G C14 C4  C  0 1 Y N N N N N -8.503  -0.360 -37.868 2.656  0.687  -0.280 C14 A1A0G 4  
A1A0G C15 C5  C  0 1 Y N N N N N -9.216  0.766  -38.254 2.183  -0.608 -0.393 C15 A1A0G 5  
A1A0G C16 C6  C  0 1 Y N N N N N -10.488 0.640  -38.782 0.827  -0.858 -0.324 C16 A1A0G 6  
A1A0G C17 C7  C  0 1 N N N N N N -8.623  2.142  -38.108 3.149  -1.747 -0.593 C17 A1A0G 7  
A1A0G C02 C8  C  0 1 Y N N N N N -14.599 0.336  -39.533 -3.264 -1.591 -0.094 C02 A1A0G 8  
A1A0G C03 C9  C  0 1 Y N N N N N -14.926 -0.508 -40.591 -4.200 -0.577 0.089  C03 A1A0G 9  
A1A0G C04 C10 C  0 1 Y N N N N N -13.980 -1.396 -41.081 -3.767 0.732  0.200  C04 A1A0G 10 
A1A0G C05 C11 C  0 1 Y N N N N N -12.720 -1.443 -40.516 -2.406 0.990  0.126  C05 A1A0G 11 
A1A0G C06 C12 C  0 1 Y N N N N N -12.434 -0.591 -39.463 -1.523 -0.069 -0.058 C06 A1A0G 12 
A1A0G C07 C13 C  0 1 N N N N N N -14.311 -2.320 -42.228 -4.753 1.855  0.398  C07 A1A0G 13 
A1A0G C19 C14 C  0 1 N N N N N N -9.853  2.169  -36.051 4.506  -3.387 0.559  C19 A1A0G 14 
A1A0G N01 N1  N  0 1 Y N N N N N -13.358 0.290  -39.005 -1.972 -1.315 -0.156 N01 A1A0G 15 
A1A0G N02 N2  N  0 1 N N N N N N -15.515 1.214  -39.058 -3.691 -2.909 -0.207 N02 A1A0G 16 
A1A0G N18 N3  N  0 1 N N N N N N -9.545  2.936  -37.267 3.562  -2.273 0.715  N18 A1A0G 17 
A1A0G CL1 CL1 CL 0 0 N N N N N N -8.124  -3.035 -37.471 2.376  3.361  0.044  CL1 A1A0G 18 
A1A0G H1  H1  H  0 1 N N N N N N -10.827 -2.723 -38.612 -0.272 2.319  0.116  H1  A1A0G 19 
A1A0G H2  H2  H  0 1 N N N N N N -7.502  -0.261 -37.474 3.718  0.878  -0.336 H2  A1A0G 20 
A1A0G H3  H3  H  0 1 N N N N N N -11.021 1.517  -39.118 0.459  -1.870 -0.412 H3  A1A0G 21 
A1A0G H4  H4  H  0 1 N N N N N N -7.637  2.077  -37.626 2.665  -2.537 -1.166 H4  A1A0G 22 
A1A0G H5  H5  H  0 1 N N N N N N -8.517  2.612  -39.097 4.025  -1.390 -1.134 H5  A1A0G 23 
A1A0G H6  H6  H  0 1 N N N N N N -15.913 -0.471 -41.029 -5.253 -0.810 0.142  H6  A1A0G 24 
A1A0G H7  H7  H  0 1 N N N N N N -11.974 -2.130 -40.888 -2.037 2.002  0.209  H7  A1A0G 25 
A1A0G H8  H8  H  0 1 N N N N N N -14.064 -1.827 -43.180 -4.914 2.013  1.465  H8  A1A0G 26 
A1A0G H9  H9  H  0 1 N N N N N N -13.726 -3.247 -42.133 -4.359 2.767  -0.049 H9  A1A0G 27 
A1A0G H10 H10 H  0 1 N N N N N N -15.384 -2.560 -42.207 -5.699 1.595  -0.077 H10 A1A0G 28 
A1A0G H11 H11 H  0 1 N N N N N N -10.539 2.748  -35.415 4.032  -4.189 -0.006 H11 A1A0G 29 
A1A0G H12 H12 H  0 1 N N N N N N -10.327 1.216  -36.329 5.392  -3.042 0.026  H12 A1A0G 30 
A1A0G H13 H13 H  0 1 N N N N N N -8.923  1.968  -35.499 4.796  -3.758 1.543  H13 A1A0G 31 
A1A0G H14 H14 H  0 1 N N N N N N -15.110 1.752  -38.319 -3.043 -3.620 -0.331 H14 A1A0G 32 
A1A0G H15 H15 H  0 1 N N N N N N -15.804 1.825  -39.795 -4.637 -3.118 -0.162 H15 A1A0G 33 
A1A0G H16 H16 H  0 1 N N N N N N -9.112  3.802  -37.018 3.956  -1.543 1.290  H16 A1A0G 34 
# 
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 
A1A0G C07 C04 SING N N 1  
A1A0G C04 C03 DOUB Y N 2  
A1A0G C04 C05 SING Y N 3  
A1A0G C03 C02 SING Y N 4  
A1A0G C05 C06 DOUB Y N 5  
A1A0G C02 N02 SING N N 6  
A1A0G C02 N01 DOUB Y N 7  
A1A0G C06 N01 SING Y N 8  
A1A0G C06 C11 SING N N 9  
A1A0G C11 C16 DOUB Y N 10 
A1A0G C11 C12 SING Y N 11 
A1A0G C16 C15 SING Y N 12 
A1A0G C12 C13 DOUB Y N 13 
A1A0G C15 C17 SING N N 14 
A1A0G C15 C14 DOUB Y N 15 
A1A0G C17 N18 SING N N 16 
A1A0G C13 C14 SING Y N 17 
A1A0G C13 CL1 SING N N 18 
A1A0G N18 C19 SING N N 19 
A1A0G C12 H1  SING N N 20 
A1A0G C14 H2  SING N N 21 
A1A0G C16 H3  SING N N 22 
A1A0G C17 H4  SING N N 23 
A1A0G C17 H5  SING N N 24 
A1A0G C03 H6  SING N N 25 
A1A0G C05 H7  SING N N 26 
A1A0G C07 H8  SING N N 27 
A1A0G C07 H9  SING N N 28 
A1A0G C07 H10 SING N N 29 
A1A0G C19 H11 SING N N 30 
A1A0G C19 H12 SING N N 31 
A1A0G C19 H13 SING N N 32 
A1A0G N02 H14 SING N N 33 
A1A0G N02 H15 SING N N 34 
A1A0G N18 H16 SING N N 35 
# 
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 
A1A0G SMILES           ACDLabs              12.01 "Cc1cc(nc(N)c1)c1cc(CNC)cc(Cl)c1"                                                                      
A1A0G InChI            InChI                1.06  "InChI=1S/C14H16ClN3/c1-9-3-13(18-14(16)4-9)11-5-10(8-17-2)6-12(15)7-11/h3-7,17H,8H2,1-2H3,(H2,16,18)" 
A1A0G InChIKey         InChI                1.06  JITPECVQOVGCHH-UHFFFAOYSA-N                                                                            
A1A0G SMILES_CANONICAL CACTVS               3.385 "CNCc1cc(Cl)cc(c1)c2cc(C)cc(N)n2"                                                                      
A1A0G SMILES           CACTVS               3.385 "CNCc1cc(Cl)cc(c1)c2cc(C)cc(N)n2"                                                                      
A1A0G SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "Cc1cc(nc(c1)N)c2cc(cc(c2)Cl)CNC"                                                                      
A1A0G SMILES           "OpenEye OEToolkits" 2.0.7 "Cc1cc(nc(c1)N)c2cc(cc(c2)Cl)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 
A1A0G "SYSTEMATIC NAME" ACDLabs              12.01 "(6P)-6-{3-chloro-5-[(methylamino)methyl]phenyl}-4-methylpyridin-2-amine" 
A1A0G "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "6-[3-chloranyl-5-(methylaminomethyl)phenyl]-4-methyl-pyridin-2-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 
A1A0G "Create component" 2024-07-30 RCSB 
A1A0G "Initial release"  2025-04-30 RCSB 
# 
