data_A1A0F
# 
_chem_comp.id                                    A1A0F 
_chem_comp.name                                  "(6P)-4-methyl-6-{3-[(methylamino)methyl]-5-(trifluoromethyl)phenyl}pyridin-2-amine" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C15 H16 F3 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                        295.303 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1A0F 
_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        9CVU 
_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 
A1A0F C02 C1  C 0 1 Y N N N N N -28.339 8.500  -37.237 -3.906 -1.148 0.184  C02 A1A0F 1  
A1A0F C03 C2  C 0 1 Y N N N N N -28.882 9.195  -38.319 -4.587 0.036  -0.084 C03 A1A0F 2  
A1A0F C04 C3  C 0 1 Y N N N N N -30.142 8.842  -38.769 -3.866 1.201  -0.286 C04 A1A0F 3  
A1A0F C05 C4  C 0 1 Y N N N N N -30.826 7.810  -38.152 -2.483 1.147  -0.214 C05 A1A0F 4  
A1A0F C06 C5  C 0 1 Y N N N N N -30.251 7.147  -37.091 -1.864 -0.069 0.058  C06 A1A0F 5  
A1A0F C07 C6  C 0 1 N N N N N N -30.792 9.560  -39.932 -4.571 2.500  -0.579 C07 A1A0F 6  
A1A0F C11 C7  C 0 1 Y N N N N N -30.984 6.014  -36.467 -0.384 -0.138 0.137  C11 A1A0F 7  
A1A0F C12 C8  C 0 1 Y N N N N N -30.283 4.876  -36.087 0.251  -1.368 0.300  C12 A1A0F 8  
A1A0F C13 C9  C 0 1 Y N N N N N -30.954 3.800  -35.518 1.628  -1.427 0.373  C13 A1A0F 9  
A1A0F C14 C10 C 0 1 Y N N N N N -32.333 3.864  -35.346 2.377  -0.268 0.286  C14 A1A0F 10 
A1A0F C15 C11 C 0 1 Y N N N N N -33.036 4.992  -35.744 1.753  0.956  0.125  C15 A1A0F 11 
A1A0F C16 C12 C 0 1 Y N N N N N -32.358 6.067  -36.295 0.377  1.026  0.044  C16 A1A0F 12 
A1A0F C17 C13 C 0 1 N N N N N N -34.524 5.074  -35.536 2.576  2.214  0.032  C17 A1A0F 13 
A1A0F C21 C14 C 0 1 N N N N N N -30.162 2.587  -35.076 2.316  -2.756 0.549  C21 A1A0F 14 
A1A0F C23 C15 C 0 1 N N N N N N -28.520 2.173  -33.282 3.279  -4.635 -0.637 C23 A1A0F 15 
A1A0F F18 F1  F 0 1 N N N N N N -35.046 6.106  -36.176 3.754  2.057  0.771  F18 A1A0F 16 
A1A0F F19 F2  F 0 1 N N N N N N -34.754 5.241  -34.246 2.896  2.465  -1.307 F19 A1A0F 17 
A1A0F F20 F3  F 0 1 N N N N N N -35.092 3.957  -35.945 1.844  3.290  0.546  F20 A1A0F 18 
A1A0F N01 N1  N 0 1 Y N N N N N -29.019 7.493  -36.670 -2.585 -1.167 0.252  N01 A1A0F 19 
A1A0F N02 N2  N 0 1 N N N N N N -27.112 8.805  -36.749 -4.622 -2.321 0.389  N02 A1A0F 20 
A1A0F N22 N3  N 0 1 N N N N N N -29.006 3.114  -34.308 2.606  -3.335 -0.769 N22 A1A0F 21 
A1A0F H1  H1  H 0 1 N N N N N N -28.330 9.992  -38.795 -5.665 0.046  -0.134 H1  A1A0F 22 
A1A0F H2  H2  H 0 1 N N N N N N -31.808 7.525  -38.501 -1.893 2.038  -0.368 H2  A1A0F 23 
A1A0F H3  H3  H 0 1 N N N N N N -30.523 9.056  -40.872 -4.786 3.016  0.356  H3  A1A0F 24 
A1A0F H4  H4  H 0 1 N N N N N N -31.885 9.544  -39.808 -3.933 3.128  -1.202 H4  A1A0F 25 
A1A0F H5  H5  H 0 1 N N N N N N -30.441 10.602 -39.962 -5.504 2.297  -1.105 H5  A1A0F 26 
A1A0F H6  H6  H 0 1 N N N N N N -29.214 4.827  -36.234 -0.333 -2.274 0.368  H6  A1A0F 27 
A1A0F H7  H7  H 0 1 N N N N N N -32.859 3.032  -34.901 3.455  -0.318 0.344  H7  A1A0F 28 
A1A0F H8  H8  H 0 1 N N N N N N -32.903 6.951  -36.592 -0.110 1.981  -0.086 H8  A1A0F 29 
A1A0F H9  H9  H 0 1 N N N N N N -30.780 1.937  -34.439 3.247  -2.613 1.097  H9  A1A0F 30 
A1A0F H10 H10 H 0 1 N N N N N N -29.813 2.018  -35.951 1.666  -3.431 1.107  H10 A1A0F 31 
A1A0F H11 H11 H 0 1 N N N N N N -27.667 2.619  -32.750 4.217  -4.505 -0.097 H11 A1A0F 32 
A1A0F H12 H12 H 0 1 N N N N N N -29.328 1.961  -32.567 2.636  -5.322 -0.087 H12 A1A0F 33 
A1A0F H13 H13 H 0 1 N N N N N N -28.202 1.237  -33.764 3.482  -5.041 -1.627 H13 A1A0F 34 
A1A0F H14 H14 H 0 1 N N N N N N -26.892 8.190  -35.992 -4.153 -3.149 0.580  H14 A1A0F 35 
A1A0F H15 H15 H 0 1 N N N N N N -26.430 8.700  -37.473 -5.590 -2.313 0.340  H15 A1A0F 36 
A1A0F H16 H16 H 0 1 N N N N N N -28.259 3.304  -34.946 1.766  -3.418 -1.321 H16 A1A0F 37 
# 
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 
A1A0F C07 C04 SING N N 1  
A1A0F C04 C03 DOUB Y N 2  
A1A0F C04 C05 SING Y N 3  
A1A0F C03 C02 SING Y N 4  
A1A0F C05 C06 DOUB Y N 5  
A1A0F C02 N02 SING N N 6  
A1A0F C02 N01 DOUB Y N 7  
A1A0F C06 N01 SING Y N 8  
A1A0F C06 C11 SING N N 9  
A1A0F C11 C16 DOUB Y N 10 
A1A0F C11 C12 SING Y N 11 
A1A0F C16 C15 SING Y N 12 
A1A0F F18 C17 SING N N 13 
A1A0F C12 C13 DOUB Y N 14 
A1A0F F20 C17 SING N N 15 
A1A0F C15 C17 SING N N 16 
A1A0F C15 C14 DOUB Y N 17 
A1A0F C17 F19 SING N N 18 
A1A0F C13 C14 SING Y N 19 
A1A0F C13 C21 SING N N 20 
A1A0F C21 N22 SING N N 21 
A1A0F N22 C23 SING N N 22 
A1A0F C03 H1  SING N N 23 
A1A0F C05 H2  SING N N 24 
A1A0F C07 H3  SING N N 25 
A1A0F C07 H4  SING N N 26 
A1A0F C07 H5  SING N N 27 
A1A0F C12 H6  SING N N 28 
A1A0F C14 H7  SING N N 29 
A1A0F C16 H8  SING N N 30 
A1A0F C21 H9  SING N N 31 
A1A0F C21 H10 SING N N 32 
A1A0F C23 H11 SING N N 33 
A1A0F C23 H12 SING N N 34 
A1A0F C23 H13 SING N N 35 
A1A0F N02 H14 SING N N 36 
A1A0F N02 H15 SING N N 37 
A1A0F N22 H16 SING N N 38 
# 
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 
A1A0F SMILES           ACDLabs              12.01 "Cc1cc(nc(N)c1)c1cc(CNC)cc(c1)C(F)(F)F"                                                                         
A1A0F InChI            InChI                1.06  "InChI=1S/C15H16F3N3/c1-9-3-13(21-14(19)4-9)11-5-10(8-20-2)6-12(7-11)15(16,17)18/h3-7,20H,8H2,1-2H3,(H2,19,21)" 
A1A0F InChIKey         InChI                1.06  YJIPEJKUMNDXSN-UHFFFAOYSA-N                                                                                     
A1A0F SMILES_CANONICAL CACTVS               3.385 "CNCc1cc(cc(c1)C(F)(F)F)c2cc(C)cc(N)n2"                                                                         
A1A0F SMILES           CACTVS               3.385 "CNCc1cc(cc(c1)C(F)(F)F)c2cc(C)cc(N)n2"                                                                         
A1A0F SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "Cc1cc(nc(c1)N)c2cc(cc(c2)C(F)(F)F)CNC"                                                                         
A1A0F SMILES           "OpenEye OEToolkits" 2.0.7 "Cc1cc(nc(c1)N)c2cc(cc(c2)C(F)(F)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 
A1A0F "SYSTEMATIC NAME" ACDLabs              12.01 "(6P)-4-methyl-6-{3-[(methylamino)methyl]-5-(trifluoromethyl)phenyl}pyridin-2-amine" 
A1A0F "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "4-methyl-6-[3-(methylaminomethyl)-5-(trifluoromethyl)phenyl]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 
A1A0F "Create component" 2024-07-30 RCSB 
A1A0F "Initial release"  2025-04-30 RCSB 
# 
