data_A1A0H
# 
_chem_comp.id                                    A1A0H 
_chem_comp.name                                  "(6M)-6-{3-fluoro-5-[(methylamino)methyl]phenyl}-4-methylpyridin-2-amine" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C14 H16 F 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                        245.295 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1A0H 
_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        9CVV 
_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 
A1A0H C15 C1  C 0 1 Y N N N N N -9.004  -1.283 -38.369 -2.378 -0.074 0.383  C15 A1A0H 1  
A1A0H C11 C2  C 0 1 Y N N N N N -11.079 -0.326 -39.115 -0.050 0.458  0.125  C11 A1A0H 2  
A1A0H C14 C3  C 0 1 Y N N N N N -8.396  -0.031 -38.473 -2.696 1.267  0.268  C14 A1A0H 3  
A1A0H C16 C4  C 0 1 Y N N N N N -10.352 -1.429 -38.686 -1.061 -0.482 0.315  C16 A1A0H 4  
A1A0H N18 N1  N 0 1 N N N N N N -7.183  -2.071 -36.923 -3.948 -1.568 -0.716 N18 A1A0H 5  
A1A0H C02 C5  C 0 1 Y N N N N N -14.687 0.434  -39.494 2.916  -1.692 0.107  C02 A1A0H 6  
A1A0H C03 C6  C 0 1 Y N N N N N -15.076 -0.482 -40.468 3.965  -0.797 -0.081 C03 A1A0H 7  
A1A0H C04 C7  C 0 1 Y N N N N N -14.133 -1.351 -41.006 3.689  0.554  -0.206 C04 A1A0H 8  
A1A0H C05 C8  C 0 1 Y N N N N N -12.835 -1.304 -40.541 2.368  0.970  -0.139 C05 A1A0H 9  
A1A0H C06 C9  C 0 1 Y N N N N N -12.495 -0.393 -39.544 1.366  0.024  0.051  C06 A1A0H 10 
A1A0H C07 C10 C 0 1 N N N N N N -14.511 -2.347 -42.078 4.800  1.551  -0.410 C07 A1A0H 11 
A1A0H C12 C11 C 0 1 Y N N N N N -10.476 0.908  -39.234 -0.375 1.808  0.004  C12 A1A0H 12 
A1A0H C13 C12 C 0 1 Y N N N N N -9.140  1.063  -38.916 -1.696 2.207  0.079  C13 A1A0H 13 
A1A0H C17 C13 C 0 1 N N N N N N -8.217  -2.484 -37.886 -3.471 -1.091 0.589  C17 A1A0H 14 
A1A0H C19 C14 C 0 1 N N N N N N -5.927  -2.801 -37.163 -5.016 -2.563 -0.554 C19 A1A0H 15 
A1A0H F13 F1  F 0 1 N N N N N N -8.603  2.288  -39.048 -2.013 3.515  -0.038 F13 A1A0H 16 
A1A0H N01 N2  N 0 1 Y N N N N N -13.404 0.473  -39.076 1.666  -1.264 0.167  N01 A1A0H 17 
A1A0H N02 N3  N 0 1 N N N N N N -15.585 1.308  -38.973 3.185  -3.050 0.228  N02 A1A0H 18 
A1A0H H1  H1  H 0 1 N N N N N N -7.355  0.090  -38.212 -3.727 1.582  0.326  H1  A1A0H 19 
A1A0H H2  H2  H 0 1 N N N N N N -10.829 -2.394 -38.599 -0.814 -1.530 0.410  H2  A1A0H 20 
A1A0H H3  H3  H 0 1 N N N N N N -7.016  -1.090 -37.021 -4.255 -0.799 -1.292 H3  A1A0H 21 
A1A0H H5  H5  H 0 1 N N N N N N -16.102 -0.517 -40.803 4.984  -1.152 -0.129 H5  A1A0H 22 
A1A0H H6  H6  H 0 1 N N N N N N -12.088 -1.969 -40.947 2.120  2.017  -0.232 H6  A1A0H 23 
A1A0H H7  H7  H 0 1 N N N N N N -14.835 -3.287 -41.608 5.155  1.903  0.558  H7  A1A0H 24 
A1A0H H8  H8  H 0 1 N N N N N N -15.332 -1.938 -42.685 5.621  1.075  -0.947 H8  A1A0H 25 
A1A0H H9  H9  H 0 1 N N N N N N -13.640 -2.540 -42.722 4.429  2.396  -0.990 H9  A1A0H 26 
A1A0H H10 H10 H 0 1 N N N N N N -11.050 1.756  -39.577 0.405  2.541  -0.143 H10 A1A0H 27 
A1A0H H11 H11 H 0 1 N N N N N N -8.902  -3.193 -37.399 -3.081 -1.932 1.163  H11 A1A0H 28 
A1A0H H12 H12 H 0 1 N N N N N N -7.736  -2.971 -38.747 -4.297 -0.632 1.132  H12 A1A0H 29 
A1A0H H13 H13 H 0 1 N N N N N N -5.169  -2.478 -36.434 -5.351 -2.899 -1.535 H13 A1A0H 30 
A1A0H H14 H14 H 0 1 N N N N N N -6.104  -3.881 -37.053 -4.637 -3.414 0.012  H14 A1A0H 31 
A1A0H H15 H15 H 0 1 N N N N N N -5.569  -2.590 -38.181 -5.853 -2.114 -0.019 H15 A1A0H 32 
A1A0H H16 H16 H 0 1 N N N N N N -15.129 1.897  -38.306 2.457  -3.679 0.355  H16 A1A0H 33 
A1A0H H17 H17 H 0 1 N N N N N N -15.967 1.870  -39.707 4.100  -3.369 0.184  H17 A1A0H 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 
A1A0H C07 C04 SING N N 1  
A1A0H C04 C05 DOUB Y N 2  
A1A0H C04 C03 SING Y N 3  
A1A0H C05 C06 SING Y N 4  
A1A0H C03 C02 DOUB Y N 5  
A1A0H C06 C11 SING N N 6  
A1A0H C06 N01 DOUB Y N 7  
A1A0H C02 N01 SING Y N 8  
A1A0H C02 N02 SING N N 9  
A1A0H C12 C11 DOUB Y N 10 
A1A0H C12 C13 SING Y N 11 
A1A0H C11 C16 SING Y N 12 
A1A0H F13 C13 SING N N 13 
A1A0H C13 C14 DOUB Y N 14 
A1A0H C16 C15 DOUB Y N 15 
A1A0H C14 C15 SING Y N 16 
A1A0H C15 C17 SING N N 17 
A1A0H C17 N18 SING N N 18 
A1A0H C19 N18 SING N N 19 
A1A0H C14 H1  SING N N 20 
A1A0H C16 H2  SING N N 21 
A1A0H N18 H3  SING N N 22 
A1A0H C03 H5  SING N N 23 
A1A0H C05 H6  SING N N 24 
A1A0H C07 H7  SING N N 25 
A1A0H C07 H8  SING N N 26 
A1A0H C07 H9  SING N N 27 
A1A0H C12 H10 SING N N 28 
A1A0H C17 H11 SING N N 29 
A1A0H C17 H12 SING N N 30 
A1A0H C19 H13 SING N N 31 
A1A0H C19 H14 SING N N 32 
A1A0H C19 H15 SING N N 33 
A1A0H N02 H16 SING N N 34 
A1A0H N02 H17 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 
A1A0H SMILES           ACDLabs              12.01 "Cc1cc(nc(N)c1)c1cc(CNC)cc(F)c1"                                                                      
A1A0H InChI            InChI                1.06  "InChI=1S/C14H16FN3/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)" 
A1A0H InChIKey         InChI                1.06  NTNUKPFXYUDXRM-UHFFFAOYSA-N                                                                           
A1A0H SMILES_CANONICAL CACTVS               3.385 "CNCc1cc(F)cc(c1)c2cc(C)cc(N)n2"                                                                      
A1A0H SMILES           CACTVS               3.385 "CNCc1cc(F)cc(c1)c2cc(C)cc(N)n2"                                                                      
A1A0H SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "Cc1cc(nc(c1)N)c2cc(cc(c2)F)CNC"                                                                      
A1A0H SMILES           "OpenEye OEToolkits" 2.0.7 "Cc1cc(nc(c1)N)c2cc(cc(c2)F)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 
A1A0H "SYSTEMATIC NAME" ACDLabs              12.01 "(6M)-6-{3-fluoro-5-[(methylamino)methyl]phenyl}-4-methylpyridin-2-amine" 
A1A0H "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "6-[3-fluoranyl-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 
A1A0H "Create component" 2024-07-30 RCSB 
A1A0H "Initial release"  2025-04-30 RCSB 
# 
