data_A1A38
# 
_chem_comp.id                                    A1A38 
_chem_comp.name                                  "N-methyl-N-(pyridin-3-yl)acetamide" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C8 H10 N2 O" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2024-08-29 
_chem_comp.pdbx_modified_date                    2024-11-01 
_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                        150.178 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1A38 
_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        7HHE 
_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 
A1A38 N1 N1  N 0 1 Y N N N N N -0.411 -26.117 -6.586 2.438  0.764  0.821  N1 A1A38 1  
A1A38 C4 C1  C 0 1 Y N N N N N 1.529  -24.382 -5.695 0.954  -0.797 -0.868 C4 A1A38 2  
A1A38 C5 C2  C 0 1 Y N N N N N 1.291  -24.527 -7.040 2.318  -0.994 -0.735 C5 A1A38 3  
A1A38 C6 C3  C 0 1 Y N N N N N 0.314  -25.397 -7.436 3.035  -0.186 0.128  C6 A1A38 4  
A1A38 C7 C4  C 0 1 Y N N N N N -0.181 -25.961 -5.284 1.142  0.984  0.724  C7 A1A38 5  
A1A38 O  O1  O 0 1 N N N N N N 3.088  -25.434 -3.566 -1.500 -1.540 0.627  O  A1A38 6  
A1A38 C1 C5  C 0 1 N N N N N N 2.186  -25.073 -2.857 -1.898 -0.467 0.225  C1 A1A38 7  
A1A38 C2 C6  C 0 1 N N N N N N 2.334  -24.730 -1.432 -3.374 -0.162 0.226  C2 A1A38 8  
A1A38 N  N2  N 0 1 N N N N N N 0.970  -24.935 -3.378 -1.021 0.453  -0.223 N  A1A38 9  
A1A38 C  C7  C 0 1 N N N N N N -0.110 -24.484 -2.509 -1.506 1.702  -0.816 C  A1A38 10 
A1A38 C3 C8  C 0 1 Y N N N N N 0.772  -25.110 -4.790 0.355  0.215  -0.122 C3 A1A38 11 
A1A38 H6 H1  H 0 1 N N N N N N 2.298  -23.708 -5.346 0.368  -1.413 -1.535 H6 A1A38 12 
A1A38 H7 H2  H 0 1 N N N N N N 1.862  -23.968 -7.767 2.816  -1.770 -1.298 H7 A1A38 13 
A1A38 H8 H3  H 0 1 N N N N N N 0.121  -25.505 -8.493 4.100  -0.335 0.236  H8 A1A38 14 
A1A38 H9 H4  H 0 1 N N N N N N -0.773 -26.532 -4.585 0.689  1.772  1.307  H9 A1A38 15 
A1A38 H4 H5  H 0 1 N N N N N N 3.384  -24.856 -1.131 -3.922 -1.018 0.620  H4 A1A38 16 
A1A38 H3 H6  H 0 1 N N N N N N 2.030  -23.685 -1.273 -3.565 0.710  0.851  H3 A1A38 17 
A1A38 H5 H7  H 0 1 N N N N N N 1.697  -25.393 -0.827 -3.704 0.043  -0.793 H5 A1A38 18 
A1A38 H1 H8  H 0 1 N N N N N N -1.044 -24.422 -3.086 -1.618 2.454  -0.036 H1 A1A38 19 
A1A38 H2 H9  H 0 1 N N N N N N -0.237 -25.198 -1.682 -0.791 2.053  -1.560 H2 A1A38 20 
A1A38 H  H10 H 0 1 N N N N N N 0.137  -23.492 -2.103 -2.471 1.526  -1.293 H  A1A38 21 
# 
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 
A1A38 C  N  SING N N 1  
A1A38 N  C1 SING N N 2  
A1A38 C1 O  DOUB N N 3  
A1A38 C2 C1 SING N N 4  
A1A38 C3 N  SING N N 5  
A1A38 C3 C4 SING Y N 6  
A1A38 C4 C5 DOUB Y N 7  
A1A38 C5 C6 SING Y N 8  
A1A38 C6 N1 DOUB Y N 9  
A1A38 N1 C7 SING Y N 10 
A1A38 C7 C3 DOUB Y N 11 
A1A38 C4 H6 SING N N 12 
A1A38 C5 H7 SING N N 13 
A1A38 C6 H8 SING N N 14 
A1A38 C7 H9 SING N N 15 
A1A38 C2 H4 SING N N 16 
A1A38 C2 H3 SING N N 17 
A1A38 C2 H5 SING N N 18 
A1A38 C  H1 SING N N 19 
A1A38 C  H2 SING N N 20 
A1A38 C  H  SING N N 21 
# 
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 
A1A38 SMILES           ACDLabs              14.52   "CN(C(C)=O)c1cccnc1"                                       
A1A38 InChI            InChI                1.06    "InChI=1S/C8H10N2O/c1-7(11)10(2)8-4-3-5-9-6-8/h3-6H,1-2H3" 
A1A38 InChIKey         InChI                1.06    DIBVGDONZMMHTK-UHFFFAOYSA-N                                
A1A38 SMILES_CANONICAL CACTVS               3.385   "CN(C(C)=O)c1cccnc1"                                       
A1A38 SMILES           CACTVS               3.385   "CN(C(C)=O)c1cccnc1"                                       
A1A38 SMILES_CANONICAL "OpenEye OEToolkits" 3.1.0.0 "CC(=O)N(C)c1cccnc1"                                       
A1A38 SMILES           "OpenEye OEToolkits" 3.1.0.0 "CC(=O)N(C)c1cccnc1"                                       
# 
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 
A1A38 "SYSTEMATIC NAME" ACDLabs              14.52   "N-methyl-N-(pyridin-3-yl)acetamide"       
A1A38 "SYSTEMATIC NAME" "OpenEye OEToolkits" 3.1.0.0 "~{N}-methyl-~{N}-pyridin-3-yl-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 
A1A38 "Create component" 2024-08-29 RCSB 
A1A38 "Initial release"  2024-11-06 RCSB 
# 
