data_A1AA8
# 
_chem_comp.id                                    A1AA8 
_chem_comp.name                                  "2-(methylsulfanyl)pyridine-3-carboxamide" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C7 H8 N2 O S" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2024-01-04 
_chem_comp.pdbx_modified_date                    2024-01-19 
_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                        168.216 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1AA8 
_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        7GSL 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  RCSB 
# 
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 
A1AA8 C01  C1 C 0 1 N N N N N N -64.946 24.933 -16.050 3.147  -0.582 -0.001 C01  A1AA8 1  
A1AA8 C03  C2 C 0 1 Y N N N N N -62.554 23.152 -16.647 0.541  0.254  -0.002 C03  A1AA8 2  
A1AA8 C05  C3 C 0 1 Y N N N N N -60.452 24.245 -16.596 0.524  2.563  -0.001 C05  A1AA8 3  
A1AA8 C06  C4 C 0 1 Y N N N N N -59.755 23.020 -16.572 -0.860 2.601  0.001  C06  A1AA8 4  
A1AA8 C07  C5 C 0 1 Y N N N N N -60.522 21.824 -16.599 -1.575 1.417  0.001  C07  A1AA8 5  
A1AA8 C08  C6 C 0 1 Y N N N N N -61.927 21.834 -16.635 -0.864 0.211  -0.000 C08  A1AA8 6  
A1AA8 C09  C7 C 0 1 N N N N N N -62.624 20.519 -16.660 -1.576 -1.080 -0.001 C09  A1AA8 7  
A1AA8 N04  N1 N 0 1 Y N N N N N -61.824 24.315 -16.632 1.175  1.417  -0.002 N04  A1AA8 8  
A1AA8 N11  N2 N 0 1 N N N N N N -63.555 20.118 -17.592 -2.923 -1.106 0.001  N11  A1AA8 9  
A1AA8 O10  O1 O 0 1 N N N N N N -62.407 19.647 -15.770 -0.947 -2.121 -0.003 O10  A1AA8 10 
A1AA8 S02  S1 S 0 1 N N N N N N -64.370 23.318 -16.698 1.464  -1.248 0.003  S02  A1AA8 11 
A1AA8 H011 H1 H 0 0 N N N N N N -66.044 24.980 -16.104 3.863  -1.404 0.001  H011 A1AA8 12 
A1AA8 H012 H2 H 0 0 N N N N N N -64.625 25.044 -15.004 3.295  0.026  -0.894 H012 A1AA8 13 
A1AA8 H013 H3 H 0 0 N N N N N N -64.515 25.745 -16.654 3.297  0.033  0.886  H013 A1AA8 14 
A1AA8 H051 H4 H 0 0 N N N N N N -59.886 25.165 -16.586 1.079  3.489  -0.001 H051 A1AA8 15 
A1AA8 H061 H5 H 0 0 N N N N N N -58.676 22.991 -16.534 -1.378 3.549  0.003  H061 A1AA8 16 
A1AA8 H071 H6 H 0 0 N N N N N N -60.007 20.874 -16.592 -2.655 1.423  0.003  H071 A1AA8 17 
A1AA8 H111 H7 H 0 0 N N N N N N -63.981 19.216 -17.518 -3.425 -0.276 0.002  H111 A1AA8 18 
A1AA8 H112 H8 H 0 0 N N N N N N -63.805 20.729 -18.343 -3.392 -1.956 0.000  H112 A1AA8 19 
# 
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 
A1AA8 N11 C09  SING N N 1  
A1AA8 S02 C03  SING N N 2  
A1AA8 S02 C01  SING N N 3  
A1AA8 C09 C08  SING N N 4  
A1AA8 C09 O10  DOUB N N 5  
A1AA8 C03 C08  DOUB Y N 6  
A1AA8 C03 N04  SING Y N 7  
A1AA8 C08 C07  SING Y N 8  
A1AA8 N04 C05  DOUB Y N 9  
A1AA8 C07 C06  DOUB Y N 10 
A1AA8 C05 C06  SING Y N 11 
A1AA8 C01 H011 SING N N 12 
A1AA8 C01 H012 SING N N 13 
A1AA8 C01 H013 SING N N 14 
A1AA8 C05 H051 SING N N 15 
A1AA8 C06 H061 SING N N 16 
A1AA8 C07 H071 SING N N 17 
A1AA8 N11 H111 SING N N 18 
A1AA8 N11 H112 SING N N 19 
# 
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 
A1AA8 SMILES           ACDLabs              12.01 "CSc1ncccc1C(N)=O"                                                 
A1AA8 InChI            InChI                1.06  "InChI=1S/C7H8N2OS/c1-11-7-5(6(8)10)3-2-4-9-7/h2-4H,1H3,(H2,8,10)" 
A1AA8 InChIKey         InChI                1.06  YDYXNHSKBIZKFD-UHFFFAOYSA-N                                        
A1AA8 SMILES_CANONICAL CACTVS               3.385 "CSc1ncccc1C(N)=O"                                                 
A1AA8 SMILES           CACTVS               3.385 "CSc1ncccc1C(N)=O"                                                 
A1AA8 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CSc1c(cccn1)C(=O)N"                                               
A1AA8 SMILES           "OpenEye OEToolkits" 2.0.7 "CSc1c(cccn1)C(=O)N"                                               
# 
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 
A1AA8 "SYSTEMATIC NAME" ACDLabs              12.01 "2-(methylsulfanyl)pyridine-3-carboxamide" 
A1AA8 "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 2-methylsulfanylpyridine-3-carboxamide     
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
A1AA8 "Create component" 2024-01-04 RCSB 
A1AA8 "Initial release"  2024-01-24 RCSB 
# 
