data_A1BFG
# 
_chem_comp.id                                    A1BFG 
_chem_comp.name                                  "N-{[2-(dimethylamino)pyridin-4-yl]methyl}acetamide" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C10 H15 N3 O" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2024-11-04 
_chem_comp.pdbx_modified_date                    2024-11-22 
_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                        193.246 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1BFG 
_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        7HM0 
_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 
A1BFG N1  N1  N 0 1 N N N N N N -44.395 -6.733 -29.465 -3.067 -0.937 -0.060 N1  A1BFG 1  
A1BFG N3  N2  N 0 1 Y N N N N N -46.576 -6.280 -28.860 -2.361 1.290  -0.287 N3  A1BFG 2  
A1BFG C4  C1  C 0 1 Y N N N N N -44.793 -5.181 -27.665 -0.786 -0.327 0.396  C4  A1BFG 3  
A1BFG C5  C2  C 0 1 Y N N N N N -45.709 -4.527 -26.855 0.193  0.648  0.463  C5  A1BFG 4  
A1BFG C6  C3  C 0 1 N N N N N N -45.215 -3.579 -25.788 1.600  0.299  0.875  C6  A1BFG 5  
A1BFG C7  C4  C 0 1 N N N N N N -45.562 -3.162 -23.410 3.680  -0.401 -0.185 C7  A1BFG 6  
A1BFG C8  C5  C 0 1 N N N N N N -46.504 -2.457 -22.490 4.486  -0.763 -1.406 C8  A1BFG 7  
A1BFG C10 C6  C 0 1 Y N N N N N -47.436 -5.628 -28.070 -1.447 2.240  -0.233 C10 A1BFG 8  
A1BFG C1  C7  C 0 1 N N N N N N -43.488 -6.039 -30.361 -4.394 -0.590 -0.574 C1  A1BFG 9  
A1BFG C2  C8  C 0 1 N N N N N N -44.336 -8.185 -29.464 -2.785 -2.308 0.374  C2  A1BFG 10 
A1BFG C3  C9  C 0 1 Y N N N N N -45.255 -6.060 -28.664 -2.073 0.032  0.011  C3  A1BFG 11 
A1BFG C9  C10 C 0 1 Y N N N N N -47.056 -4.758 -27.071 -0.149 1.954  0.141  C9  A1BFG 12 
A1BFG N2  N3  N 0 1 N N N N N N -46.060 -3.476 -24.608 2.384  -0.052 -0.312 N2  A1BFG 13 
A1BFG O1  O1  O 0 1 N N N N N N -44.397 -3.395 -23.085 4.197  -0.424 0.912  O1  A1BFG 14 
A1BFG H7  H1  H 0 1 N N N N N N -43.734 -5.018 -27.531 -0.554 -1.354 0.640  H7  A1BFG 15 
A1BFG H9  H2  H 0 1 N N N N N N -44.220 -3.920 -25.465 2.056  1.156  1.371  H9  A1BFG 16 
A1BFG H8  H3  H 0 1 N N N N N N -45.132 -2.577 -26.235 1.579  -0.548 1.560  H8  A1BFG 17 
A1BFG H13 H4  H 0 1 N N N N N N -45.986 -2.213 -21.551 5.503  -1.015 -1.108 H13 A1BFG 18 
A1BFG H11 H5  H 0 1 N N N N N N -46.856 -1.530 -22.966 4.030  -1.620 -1.901 H11 A1BFG 19 
A1BFG H12 H6  H 0 1 N N N N N N -47.364 -3.109 -22.276 4.507  0.084  -2.091 H12 A1BFG 20 
A1BFG H15 H7  H 0 1 N N N N N N -48.492 -5.793 -28.224 -1.718 3.255  -0.484 H15 A1BFG 21 
A1BFG H2  H8  H 0 1 N N N N N N -43.635 -4.953 -30.263 -5.030 -0.265 0.250  H2  A1BFG 22 
A1BFG H1  H9  H 0 1 N N N N N N -42.450 -6.293 -30.101 -4.302 0.217  -1.302 H1  A1BFG 23 
A1BFG H3  H10 H 0 1 N N N N N N -43.692 -6.345 -31.398 -4.838 -1.462 -1.054 H3  A1BFG 24 
A1BFG H5  H11 H 0 1 N N N N N N -45.069 -8.582 -28.746 -2.496 -2.304 1.425  H5  A1BFG 25 
A1BFG H6  H12 H 0 1 N N N N N N -44.568 -8.562 -30.471 -3.678 -2.920 0.245  H6  A1BFG 26 
A1BFG H4  H13 H 0 1 N N N N N N -43.326 -8.511 -29.174 -1.973 -2.719 -0.225 H4  A1BFG 27 
A1BFG H14 H14 H 0 1 N N N N N N -47.800 -4.263 -26.465 0.592  2.738  0.183  H14 A1BFG 28 
A1BFG H10 H15 H 0 1 N N N N N N -47.042 -3.645 -24.697 1.970  -0.034 -1.189 H10 A1BFG 29 
# 
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 
A1BFG C1  N1  SING N N 1  
A1BFG N1  C2  SING N N 2  
A1BFG N1  C3  SING N N 3  
A1BFG C3  C4  DOUB Y N 4  
A1BFG C4  C5  SING Y N 5  
A1BFG C5  C6  SING N N 6  
A1BFG C6  N2  SING N N 7  
A1BFG N2  C7  SING N N 8  
A1BFG C7  O1  DOUB N N 9  
A1BFG C7  C8  SING N N 10 
A1BFG C5  C9  DOUB Y N 11 
A1BFG C9  C10 SING Y N 12 
A1BFG C10 N3  DOUB Y N 13 
A1BFG C3  N3  SING Y N 14 
A1BFG C4  H7  SING N N 15 
A1BFG C6  H9  SING N N 16 
A1BFG C6  H8  SING N N 17 
A1BFG C8  H13 SING N N 18 
A1BFG C8  H11 SING N N 19 
A1BFG C8  H12 SING N N 20 
A1BFG C10 H15 SING N N 21 
A1BFG C1  H2  SING N N 22 
A1BFG C1  H1  SING N N 23 
A1BFG C1  H3  SING N N 24 
A1BFG C2  H5  SING N N 25 
A1BFG C2  H6  SING N N 26 
A1BFG C2  H4  SING N N 27 
A1BFG C9  H14 SING N N 28 
A1BFG N2  H10 SING N N 29 
# 
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 
A1BFG SMILES           ACDLabs              14.52   "CN(C)c1cc(CNC(C)=O)ccn1"                                                          
A1BFG InChI            InChI                1.06    "InChI=1S/C10H15N3O/c1-8(14)12-7-9-4-5-11-10(6-9)13(2)3/h4-6H,7H2,1-3H3,(H,12,14)" 
A1BFG InChIKey         InChI                1.06    BKIVWGJUNJZCKF-UHFFFAOYSA-N                                                        
A1BFG SMILES_CANONICAL CACTVS               3.385   "CN(C)c1cc(CNC(C)=O)ccn1"                                                          
A1BFG SMILES           CACTVS               3.385   "CN(C)c1cc(CNC(C)=O)ccn1"                                                          
A1BFG SMILES_CANONICAL "OpenEye OEToolkits" 3.1.0.0 "CC(=O)NCc1ccnc(c1)N(C)C"                                                          
A1BFG SMILES           "OpenEye OEToolkits" 3.1.0.0 "CC(=O)NCc1ccnc(c1)N(C)C"                                                          
# 
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 
A1BFG "SYSTEMATIC NAME" ACDLabs              14.52   "N-{[2-(dimethylamino)pyridin-4-yl]methyl}acetamide"     
A1BFG "SYSTEMATIC NAME" "OpenEye OEToolkits" 3.1.0.0 "~{N}-[[2-(dimethylamino)pyridin-4-yl]methyl]ethanamide" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
A1BFG "Create component" 2024-11-04 RCSB 
A1BFG "Initial release"  2024-11-27 RCSB 
# 
