data_A1BTM
# 
_chem_comp.id                                    A1BTM 
_chem_comp.name                                  "1-[(4-chlorothiophen-2-yl)methyl]-3-[(2-oxo-1,2-dihydropyridin-3-yl)methyl]-1,3-diazinane-2,4-dione" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C15 H14 Cl N3 O3 S" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2025-01-16 
_chem_comp.pdbx_modified_date                    2025-07-18 
_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                        351.808 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1BTM 
_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        9MVM 
_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 
A1BTM C10  C1  C  0 1 N N N N N N -10.396 -25.919 1.790  -3.013 -2.074 -0.331 C10  A1BTM 1  
A1BTM C17  C2  C  0 1 N N N N N N -14.822 -26.442 -1.060 1.608  0.750  -1.662 C17  A1BTM 2  
A1BTM C20  C3  C  0 1 Y N N N N N -18.101 -27.709 0.585  4.336  -0.936 0.252  C20  A1BTM 3  
A1BTM C22  C4  C  0 1 Y N N N N N -18.683 -26.732 -0.275 5.029  0.201  0.338  C22  A1BTM 4  
A1BTM C02  C5  C  0 1 N N N N N N -11.853 -28.814 1.103  -1.711 1.892  0.645  C02  A1BTM 5  
A1BTM C03  C6  C  0 1 N N N N N N -12.199 -29.188 -0.302 -1.023 2.951  -0.180 C03  A1BTM 6  
A1BTM C04  C7  C  0 1 N N N N N N -13.225 -28.380 -1.025 0.451  2.579  -0.349 C04  A1BTM 7  
A1BTM C06  C8  C  0 1 N N N N N N -13.501 -26.883 1.025  -0.288 0.253  -0.231 C06  A1BTM 8  
A1BTM C08  C9  C  0 1 N N N N N N -12.159 -27.335 3.098  -2.062 -0.426 1.278  C08  A1BTM 9  
A1BTM C09  C10 C  0 1 N N N N N N -11.046 -26.325 3.066  -3.187 -0.951 0.422  C09  A1BTM 10 
A1BTM C11  C11 C  0 1 N N N N N N -9.294  -24.907 1.823  -4.075 -2.542 -1.119 C11  A1BTM 11 
A1BTM C12  C12 C  0 1 N N N N N N -8.875  -24.293 3.152  -5.254 -1.878 -1.126 C12  A1BTM 12 
A1BTM C14  C13 C  0 1 N N N N N N -10.636 -25.706 4.395  -4.425 -0.286 0.392  C14  A1BTM 13 
A1BTM C18  C14 C  0 1 Y N N N N N -16.226 -26.748 -0.572 2.850  0.382  -0.891 C18  A1BTM 14 
A1BTM C19  C15 C  0 1 Y N N N N N -16.590 -27.736 0.403  3.134  -0.837 -0.429 C19  A1BTM 15 
A1BTM N05  N1  N  0 1 N N N N N N -13.846 -27.246 -0.361 0.560  1.168  -0.728 N05  A1BTM 16 
A1BTM N07  N2  N  0 1 N N N N N N -12.493 -27.680 1.744  -1.328 0.606  0.541  N07  A1BTM 17 
A1BTM N13  N3  N  0 1 N N N N N N -9.549  -24.712 4.424  -5.425 -0.760 -0.376 N13  A1BTM 18 
A1BTM O01  O1  O  0 1 N N N N N N -11.054 -29.448 1.698  -2.603 2.200  1.405  O01  A1BTM 19 
A1BTM O15  O2  O  0 1 N N N N N N -11.180 -26.039 5.398  -4.593 0.721  1.061  O15  A1BTM 20 
A1BTM O16  O3  O  0 1 N N N N N N -14.027 -25.952 1.534  -0.105 -0.923 -0.479 O16  A1BTM 21 
A1BTM S23  S1  S  0 1 Y N N N N N -17.538 -25.976 -1.109 4.147  1.492  -0.468 S23  A1BTM 22 
A1BTM CL21 CL1 CL 0 0 N N N N N N -19.031 -28.733 1.703  4.901  -2.428 0.936  CL21 A1BTM 23 
A1BTM H1   H1  H  0 1 N N N N N N -10.716 -26.349 0.852  -2.068 -2.596 -0.324 H1   A1BTM 24 
A1BTM H2   H2  H  0 1 N N N N N N -14.760 -26.657 -2.137 1.834  1.569  -2.345 H2   A1BTM 25 
A1BTM H3   H3  H  0 1 N N N N N N -14.604 -25.378 -0.885 1.264  -0.113 -2.231 H3   A1BTM 26 
A1BTM H4   H4  H  0 1 N N N N N N -19.741 -26.530 -0.354 5.986  0.311  0.826  H4   A1BTM 27 
A1BTM H5   H5  H  0 1 N N N N N N -12.560 -30.227 -0.281 -1.497 3.013  -1.160 H5   A1BTM 28 
A1BTM H6   H6  H  0 1 N N N N N N -14.035 -29.069 -1.304 0.896  3.199  -1.127 H6   A1BTM 29 
A1BTM H7   H7  H  0 1 N N N N N N -13.038 -26.904 3.600  -2.471 0.001  2.193  H7   A1BTM 30 
A1BTM H8   H8  H  0 1 N N N N N N -11.831 -28.234 3.641  -1.386 -1.243 1.529  H8   A1BTM 31 
A1BTM H9   H9  H  0 1 N N N N N N -8.799  -24.614 0.909  -3.951 -3.430 -1.721 H9   A1BTM 32 
A1BTM H10  H10 H  0 1 N N N N N N -8.089  -23.553 3.178  -6.069 -2.242 -1.735 H10  A1BTM 33 
A1BTM H11  H11 H  0 1 N N N N N N -15.905 -28.390 0.922  2.476  -1.681 -0.572 H11  A1BTM 34 
A1BTM H12  H12 H  0 1 N N N N N N -9.260  -24.315 5.295  -6.277 -0.296 -0.393 H12  A1BTM 35 
A1BTM H13  H13 H  0 1 N N N N N N -11.271 -29.134 -0.890 -1.102 3.914  0.324  H13  A1BTM 36 
A1BTM H14  H14 H  0 1 N N N N N N -12.743 -27.993 -1.935 0.977  2.743  0.592  H14  A1BTM 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 
A1BTM S23 C18  SING Y N 1  
A1BTM S23 C22  SING Y N 2  
A1BTM C17 C18  SING N N 3  
A1BTM C17 N05  SING N N 4  
A1BTM C04 N05  SING N N 5  
A1BTM C04 C03  SING N N 6  
A1BTM C18 C19  DOUB Y N 7  
A1BTM N05 C06  SING N N 8  
A1BTM C03 C02  SING N N 9  
A1BTM C22 C20  DOUB Y N 10 
A1BTM C19 C20  SING Y N 11 
A1BTM C20 CL21 SING N N 12 
A1BTM C06 O16  DOUB N N 13 
A1BTM C06 N07  SING N N 14 
A1BTM C02 O01  DOUB N N 15 
A1BTM C02 N07  SING N N 16 
A1BTM N07 C08  SING N N 17 
A1BTM C10 C11  SING N N 18 
A1BTM C10 C09  DOUB N N 19 
A1BTM C11 C12  DOUB N N 20 
A1BTM C09 C08  SING N N 21 
A1BTM C09 C14  SING N N 22 
A1BTM C12 N13  SING N N 23 
A1BTM C14 N13  SING N N 24 
A1BTM C14 O15  DOUB N N 25 
A1BTM C10 H1   SING N N 26 
A1BTM C17 H2   SING N N 27 
A1BTM C17 H3   SING N N 28 
A1BTM C22 H4   SING N N 29 
A1BTM C03 H5   SING N N 30 
A1BTM C04 H6   SING N N 31 
A1BTM C08 H7   SING N N 32 
A1BTM C08 H8   SING N N 33 
A1BTM C11 H9   SING N N 34 
A1BTM C12 H10  SING N N 35 
A1BTM C19 H11  SING N N 36 
A1BTM N13 H12  SING N N 37 
A1BTM C03 H13  SING N N 38 
A1BTM C04 H14  SING N N 39 
# 
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 
A1BTM SMILES           ACDLabs              14.52   "Clc1cc(CN2CCC(=O)N(CC3=CC=CNC3=O)C2=O)sc1"                                                                                    
A1BTM InChI            InChI                1.06    "InChI=1S/C15H14ClN3O3S/c16-11-6-12(23-9-11)8-18-5-3-13(20)19(15(18)22)7-10-2-1-4-17-14(10)21/h1-2,4,6,9H,3,5,7-8H2,(H,17,21)" 
A1BTM InChIKey         InChI                1.06    CFFQNGKRYYJCIS-UHFFFAOYSA-N                                                                                                    
A1BTM SMILES_CANONICAL CACTVS               3.385   "Clc1csc(CN2CCC(=O)N(CC3=CC=CNC3=O)C2=O)c1"                                                                                    
A1BTM SMILES           CACTVS               3.385   "Clc1csc(CN2CCC(=O)N(CC3=CC=CNC3=O)C2=O)c1"                                                                                    
A1BTM SMILES_CANONICAL "OpenEye OEToolkits" 3.1.0.0 "c1c(csc1CN2CCC(=O)N(C2=O)CC3=CC=CNC3=O)Cl"                                                                                    
A1BTM SMILES           "OpenEye OEToolkits" 3.1.0.0 "c1c(csc1CN2CCC(=O)N(C2=O)CC3=CC=CNC3=O)Cl"                                                                                    
# 
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 
A1BTM "SYSTEMATIC NAME" ACDLabs              14.52   "1-[(4-chlorothiophen-2-yl)methyl]-3-[(2-oxo-1,2-dihydropyridin-3-yl)methyl]-1,3-diazinane-2,4-dione"         
A1BTM "SYSTEMATIC NAME" "OpenEye OEToolkits" 3.1.0.0 "1-[(4-chloranylthiophen-2-yl)methyl]-3-[(2-oxidanylidene-1~{H}-pyridin-3-yl)methyl]-1,3-diazinane-2,4-dione" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
A1BTM "Create component" 2025-01-16 RCSB 
A1BTM "Initial release"  2025-07-23 RCSB 
# 
