data_A1A0E
# 
_chem_comp.id                                    A1A0E 
_chem_comp.name                                  "(2M)-4-methyl-5'-[(methylamino)methyl][2,3'-bipyridin]-6-amine" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C13 H16 N4" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2024-07-30 
_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                        228.293 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1A0E 
_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        9CVX 
_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 
A1A0E C02 C1  C 0 1 Y N N N N N -14.595 0.326  -38.844 2.666  1.629  0.157  C02 A1A0E 1  
A1A0E C03 C2  C 0 1 Y N N N N N -14.853 -0.600 -39.859 3.766  0.815  -0.099 C03 A1A0E 2  
A1A0E C04 C3  C 0 1 Y N N N N N -13.796 -1.346 -40.368 3.576  -0.544 -0.280 C04 A1A0E 3  
A1A0E C05 C4  C 0 1 Y N N N N N -12.517 -1.143 -39.876 2.288  -1.051 -0.199 C05 A1A0E 4  
A1A0E C06 C5  C 0 1 Y N N N N N -12.304 -0.216 -38.844 1.231  -0.182 0.060  C06 A1A0E 5  
A1A0E C07 C6  C 0 1 N N N N N N -14.017 -2.367 -41.452 4.744  -1.454 -0.559 C07 A1A0E 6  
A1A0E C12 C7  C 0 1 Y N N N N N -10.525 1.384  -38.258 -0.389 -2.085 0.078  C12 A1A0E 7  
A1A0E C13 C8  C 0 1 Y N N N N N -10.922 0.052  -38.367 -0.151 -0.714 0.148  C13 A1A0E 8  
A1A0E C14 C9  C 0 1 Y N N N N N -9.986  -0.940 -38.115 -1.237 0.153  0.304  C14 A1A0E 9  
A1A0E C15 C10 C 0 1 Y N N N N N -8.370  0.776  -37.618 -2.659 -1.765 0.304  C15 A1A0E 10 
A1A0E C16 C11 C 0 1 Y N N N N N -8.702  -0.569 -37.724 -2.506 -0.392 0.382  C16 A1A0E 11 
A1A0E C17 C12 C 0 1 N N N N N N -7.648  -1.610 -37.442 -3.709 0.500  0.550  C17 A1A0E 12 
A1A0E C19 C13 C 0 1 N N N N N N -6.308  -2.733 -35.881 -5.400 1.754  -0.646 C19 A1A0E 13 
A1A0E N01 N1  N 0 1 Y N N N N N -13.337 0.516  -38.396 1.448  1.116  0.228  N01 A1A0E 14 
A1A0E N02 N2  N 0 1 N N N N N N -15.590 1.080  -38.330 2.850  2.993  0.346  N02 A1A0E 15 
A1A0E N11 N3  N 0 1 Y N N N N N -9.283  1.718  -37.882 -1.615 -2.558 0.157  N11 A1A0E 16 
A1A0E N18 N4  N 0 1 N N N N N N -7.569  -1.990 -36.031 -4.224 0.882  -0.771 N18 A1A0E 17 
A1A0E H1  H1  H 0 1 N N N N N N -15.855 -0.733 -40.241 4.757  1.240  -0.156 H1  A1A0E 18 
A1A0E H2  H2  H 0 1 N N N N N N -11.685 -1.697 -40.286 2.106  -2.106 -0.336 H2  A1A0E 19 
A1A0E H3  H3  H 0 1 N N N N N N -14.235 -3.344 -40.997 4.903  -1.521 -1.635 H3  A1A0E 20 
A1A0E H4  H4  H 0 1 N N N N N N -14.866 -2.057 -42.080 5.639  -1.052 -0.084 H4  A1A0E 21 
A1A0E H5  H5  H 0 1 N N N N N N -13.112 -2.445 -42.072 4.535  -2.447 -0.160 H5  A1A0E 22 
A1A0E H6  H6  H 0 1 N N N N N N -11.236 2.166  -38.482 0.440  -2.766 -0.047 H6  A1A0E 23 
A1A0E H7  H7  H 0 1 N N N N N N -10.248 -1.982 -38.220 -1.088 1.222  0.362  H7  A1A0E 24 
A1A0E H8  H8  H 0 1 N N N N N N -7.372  1.062  -37.322 -3.648 -2.194 0.364  H8  A1A0E 25 
A1A0E H9  H9  H 0 1 N N N N N N -7.879  -2.509 -38.033 -4.483 -0.034 1.102  H9  A1A0E 26 
A1A0E H10 H10 H 0 1 N N N N N N -6.671  -1.209 -37.750 -3.423 1.395  1.102  H10 A1A0E 27 
A1A0E H11 H11 H 0 1 N N N N N N -6.190  -3.048 -34.834 -6.186 1.228  -0.103 H11 A1A0E 28 
A1A0E H12 H12 H 0 1 N N N N N N -6.326  -3.620 -36.531 -5.126 2.658  -0.103 H12 A1A0E 29 
A1A0E H13 H13 H 0 1 N N N N N N -5.465  -2.086 -36.166 -5.761 2.022  -1.639 H13 A1A0E 30 
A1A0E H14 H14 H 0 1 N N N N N N -15.215 1.708  -37.648 2.087  3.565  0.529  H14 A1A0E 31 
A1A0E H15 H15 H 0 1 N N N N N N -16.023 1.604  -39.063 3.740  3.375  0.295  H15 A1A0E 32 
A1A0E H16 H16 H 0 1 N N N N N N -7.563  -1.175 -35.452 -3.506 1.322  -1.326 H16 A1A0E 33 
# 
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 
A1A0E C07 C04 SING N N 1  
A1A0E C04 C05 DOUB Y N 2  
A1A0E C04 C03 SING Y N 3  
A1A0E C05 C06 SING Y N 4  
A1A0E C03 C02 DOUB Y N 5  
A1A0E C06 N01 DOUB Y N 6  
A1A0E C06 C13 SING N N 7  
A1A0E C02 N01 SING Y N 8  
A1A0E C02 N02 SING N N 9  
A1A0E C13 C12 DOUB Y N 10 
A1A0E C13 C14 SING Y N 11 
A1A0E C12 N11 SING Y N 12 
A1A0E C14 C16 DOUB Y N 13 
A1A0E N11 C15 DOUB Y N 14 
A1A0E C16 C15 SING Y N 15 
A1A0E C16 C17 SING N N 16 
A1A0E C17 N18 SING N N 17 
A1A0E N18 C19 SING N N 18 
A1A0E C03 H1  SING N N 19 
A1A0E C05 H2  SING N N 20 
A1A0E C07 H3  SING N N 21 
A1A0E C07 H4  SING N N 22 
A1A0E C07 H5  SING N N 23 
A1A0E C12 H6  SING N N 24 
A1A0E C14 H7  SING N N 25 
A1A0E C15 H8  SING N N 26 
A1A0E C17 H9  SING N N 27 
A1A0E C17 H10 SING N N 28 
A1A0E C19 H11 SING N N 29 
A1A0E C19 H12 SING N N 30 
A1A0E C19 H13 SING N N 31 
A1A0E N02 H14 SING N N 32 
A1A0E N02 H15 SING N N 33 
A1A0E N18 H16 SING N N 34 
# 
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 
A1A0E SMILES           ACDLabs              12.01 "Cc1cc(nc(N)c1)c1cc(CNC)cnc1"                                                                         
A1A0E InChI            InChI                1.06  "InChI=1S/C13H16N4/c1-9-3-12(17-13(14)4-9)11-5-10(6-15-2)7-16-8-11/h3-5,7-8,15H,6H2,1-2H3,(H2,14,17)" 
A1A0E InChIKey         InChI                1.06  HVNNTPIADDMWDC-UHFFFAOYSA-N                                                                           
A1A0E SMILES_CANONICAL CACTVS               3.385 "CNCc1cncc(c1)c2cc(C)cc(N)n2"                                                                         
A1A0E SMILES           CACTVS               3.385 "CNCc1cncc(c1)c2cc(C)cc(N)n2"                                                                         
A1A0E SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "Cc1cc(nc(c1)N)c2cc(cnc2)CNC"                                                                         
A1A0E SMILES           "OpenEye OEToolkits" 2.0.7 "Cc1cc(nc(c1)N)c2cc(cnc2)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 
A1A0E "SYSTEMATIC NAME" ACDLabs              12.01 "(2M)-4-methyl-5'-[(methylamino)methyl][2,3'-bipyridin]-6-amine" 
A1A0E "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "4-methyl-6-[5-(methylaminomethyl)pyridin-3-yl]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 
A1A0E "Create component" 2024-07-30 RCSB 
A1A0E "Initial release"  2025-04-30 RCSB 
# 
