data_A1B3H
# 
_chem_comp.id                                    A1B3H 
_chem_comp.name                                  "6-{[2-(methylsulfanyl)phenyl]acetyl}-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidin-4(3H)-one" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C16 H17 N3 O2 S" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2025-03-21 
_chem_comp.pdbx_modified_date                    2025-03-28 
_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                        315.390 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1B3H 
_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        7I50 
_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 
A1B3H N1  N1  N 0 1 N N N N N N 2.142  15.908 23.743 -4.816 -0.661 -0.945 N1  A1B3H 1  
A1B3H C4  C1  C 0 1 Y N N N N N 6.196  13.279 26.021 3.908  -2.657 0.537  C4  A1B3H 2  
A1B3H C5  C2  C 0 1 Y N N N N N 6.738  14.315 25.291 2.629  -2.146 0.669  C5  A1B3H 3  
A1B3H C6  C3  C 0 1 Y N N N N N 7.623  14.082 24.241 2.411  -0.788 0.553  C6  A1B3H 4  
A1B3H C7  C4  C 0 1 N N N N N N 8.033  15.253 23.379 1.017  -0.233 0.696  C7  A1B3H 5  
A1B3H C8  C5  C 0 1 N N N N N N 7.151  15.359 22.151 0.392  -0.085 -0.668 C8  A1B3H 6  
A1B3H C10 C6  C 0 1 N N N N N N 4.464  16.463 24.120 -2.713 -0.377 -2.150 C10 A1B3H 7  
A1B3H C13 C7  C 0 1 N N N N N N 2.494  15.780 20.909 -3.902 0.333  1.385  C13 A1B3H 8  
A1B3H C15 C8  C 0 1 N N N N N N 5.005  16.096 21.205 -1.645 0.787  0.391  C15 A1B3H 9  
A1B3H O1  O1  O 0 1 N N N N N N 2.533  15.823 19.675 -3.493 0.781  2.443  O1  A1B3H 10 
A1B3H N2  N2  N 0 1 N N N N N N 1.290  15.615 21.566 -5.170 -0.111 1.272  N2  A1B3H 11 
A1B3H C12 C9  C 0 1 N N N N N N 1.165  15.675 22.908 -5.601 -0.600 0.093  C12 A1B3H 12 
A1B3H C14 C10 C 0 1 N N N N N N 3.617  16.000 21.789 -3.053 0.272  0.255  C14 A1B3H 13 
A1B3H C11 C11 C 0 1 N N N N N N 3.387  16.082 23.150 -3.539 -0.244 -0.899 C11 A1B3H 14 
A1B3H C9  C12 C 0 1 N N N N N N 5.700  16.977 23.388 -1.501 0.553  -2.103 C9  A1B3H 15 
A1B3H N   N3  N 0 1 N N N N N N 6.028  16.111 22.248 -0.861 0.396  -0.786 N   A1B3H 16 
A1B3H O   O2  O 0 1 N N N N N N 7.453  14.772 21.126 1.017  -0.400 -1.658 O   A1B3H 17 
A1B3H C1  C13 C 0 1 Y N N N N N 8.000  12.759 23.978 3.478  0.067  0.304  C1  A1B3H 18 
A1B3H S   S1  S 0 1 N N N N N N 9.080  12.393 22.623 3.203  1.800  0.148  S   A1B3H 19 
A1B3H C   C14 C 0 1 N N N N N N 9.559  10.689 22.897 4.866  2.450  -0.171 C   A1B3H 20 
A1B3H C3  C15 C 0 1 Y N N N N N 6.558  11.998 25.750 4.973  -1.809 0.296  C3  A1B3H 21 
A1B3H C2  C16 C 0 1 Y N N N N N 7.475  11.729 24.748 4.761  -0.449 0.173  C2  A1B3H 22 
A1B3H H6  H1  H 0 1 N N N N N N 5.485  13.485 26.807 4.076  -3.720 0.629  H6  A1B3H 23 
A1B3H H7  H2  H 0 1 N N N N N N 6.470  15.331 25.539 1.800  -2.811 0.862  H7  A1B3H 24 
A1B3H H8  H3  H 0 1 N N N N N N 7.946  16.179 23.966 0.415  -0.913 1.299  H8  A1B3H 25 
A1B3H H9  H4  H 0 1 N N N N N N 9.077  15.117 23.061 1.062  0.742  1.182  H9  A1B3H 26 
A1B3H H13 H5  H 0 1 N N N N N N 4.740  15.581 24.717 -2.370 -1.408 -2.245 H13 A1B3H 27 
A1B3H H12 H6  H 0 1 N N N N N N 4.086  17.252 24.786 -3.326 -0.123 -3.014 H12 A1B3H 28 
A1B3H H16 H7  H 0 1 N N N N N N 5.177  15.230 20.549 -1.662 1.873  0.472  H16 A1B3H 29 
A1B3H H15 H8  H 0 1 N N N N N N 5.081  17.022 20.617 -1.189 0.363  1.286  H15 A1B3H 30 
A1B3H H   H9  H 0 1 N N N N N N 0.470  15.443 21.020 -5.767 -0.080 2.036  H   A1B3H 31 
A1B3H H14 H10 H 0 1 N N N N N N 0.181  15.518 23.324 -6.620 -0.947 0.005  H14 A1B3H 32 
A1B3H H10 H11 H 0 1 N N N N N N 6.551  16.994 24.085 -0.797 0.282  -2.890 H10 A1B3H 33 
A1B3H H11 H12 H 0 1 N N N N N N 5.505  17.996 23.023 -1.824 1.586  -2.237 H11 A1B3H 34 
A1B3H H1  H13 H 0 1 N N N N N N 10.240 10.366 22.096 5.261  2.005  -1.084 H1  A1B3H 35 
A1B3H H2  H14 H 0 1 N N N N N N 10.069 10.603 23.868 4.818  3.533  -0.286 H2  A1B3H 36 
A1B3H H3  H15 H 0 1 N N N N N N 8.663  10.052 22.896 5.520  2.203  0.666  H3  A1B3H 37 
A1B3H H5  H16 H 0 1 N N N N N N 6.129  11.186 26.318 5.970  -2.210 0.194  H5  A1B3H 38 
A1B3H H4  H17 H 0 1 N N N N N N 7.784  10.711 24.564 5.593  0.212  -0.021 H4  A1B3H 39 
# 
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 
A1B3H C   S   SING N N 1  
A1B3H S   C1  SING N N 2  
A1B3H C1  C2  DOUB Y N 3  
A1B3H C2  C3  SING Y N 4  
A1B3H C3  C4  DOUB Y N 5  
A1B3H C4  C5  SING Y N 6  
A1B3H C5  C6  DOUB Y N 7  
A1B3H C1  C6  SING Y N 8  
A1B3H C6  C7  SING N N 9  
A1B3H C7  C8  SING N N 10 
A1B3H O   C8  DOUB N N 11 
A1B3H C8  N   SING N N 12 
A1B3H N   C9  SING N N 13 
A1B3H C9  C10 SING N N 14 
A1B3H C10 C11 SING N N 15 
A1B3H C11 N1  SING N N 16 
A1B3H N1  C12 DOUB N N 17 
A1B3H C12 N2  SING N N 18 
A1B3H N2  C13 SING N N 19 
A1B3H C13 O1  DOUB N N 20 
A1B3H C14 C13 SING N N 21 
A1B3H C11 C14 DOUB N N 22 
A1B3H C15 C14 SING N N 23 
A1B3H N   C15 SING N N 24 
A1B3H C4  H6  SING N N 25 
A1B3H C5  H7  SING N N 26 
A1B3H C7  H8  SING N N 27 
A1B3H C7  H9  SING N N 28 
A1B3H C10 H13 SING N N 29 
A1B3H C10 H12 SING N N 30 
A1B3H C15 H16 SING N N 31 
A1B3H C15 H15 SING N N 32 
A1B3H N2  H   SING N N 33 
A1B3H C12 H14 SING N N 34 
A1B3H C9  H10 SING N N 35 
A1B3H C9  H11 SING N N 36 
A1B3H C   H1  SING N N 37 
A1B3H C   H2  SING N N 38 
A1B3H C   H3  SING N N 39 
A1B3H C3  H5  SING N N 40 
A1B3H C2  H4  SING N N 41 
# 
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 
A1B3H SMILES           ACDLabs              14.52   "CSc1ccccc1CC(=O)N1CCC=2N=CNC(=O)C=2C1"                                                                                   
A1B3H InChI            InChI                1.06    "InChI=1S/C16H17N3O2S/c1-22-14-5-3-2-4-11(14)8-15(20)19-7-6-13-12(9-19)16(21)18-10-17-13/h2-5,10H,6-9H2,1H3,(H,17,18,21)" 
A1B3H InChIKey         InChI                1.06    AETMPRGAEUVJPB-UHFFFAOYSA-N                                                                                               
A1B3H SMILES_CANONICAL CACTVS               3.385   "CSc1ccccc1CC(=O)N2CCC3=C(C2)C(=O)NC=N3"                                                                                  
A1B3H SMILES           CACTVS               3.385   "CSc1ccccc1CC(=O)N2CCC3=C(C2)C(=O)NC=N3"                                                                                  
A1B3H SMILES_CANONICAL "OpenEye OEToolkits" 3.1.0.0 "CSc1ccccc1CC(=O)N2CCC3=C(C2)C(=O)NC=N3"                                                                                  
A1B3H SMILES           "OpenEye OEToolkits" 3.1.0.0 "CSc1ccccc1CC(=O)N2CCC3=C(C2)C(=O)NC=N3"                                                                                  
# 
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 
A1B3H "SYSTEMATIC NAME" ACDLabs              14.52   "6-{[2-(methylsulfanyl)phenyl]acetyl}-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidin-4(3H)-one" 
A1B3H "SYSTEMATIC NAME" "OpenEye OEToolkits" 3.1.0.0 "6-[2-(2-methylsulfanylphenyl)ethanoyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one"   
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
A1B3H "Create component" 2025-03-21 RCSB 
A1B3H "Initial release"  2025-04-02 RCSB 
# 
