data_A1BCN
# 
_chem_comp.id                                    A1BCN 
_chem_comp.name                                  "N-(4-oxo-1,4-dihydropyrimidin-2-yl)-1,3-thiazole-2-carboxamide" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C8 H6 N4 O2 S" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2024-10-04 
_chem_comp.pdbx_modified_date                    2024-10-11 
_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                        222.224 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1BCN 
_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        7HIS 
_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 
A1BCN N1 N1 N 0 1 N N N N N N 7.300  8.176 16.138 -2.050 -0.624 -0.000 N1 A1BCN 1  
A1BCN N3 N2 N 0 1 Y N N N N N 11.899 7.129 13.796 2.945  -1.323 -0.000 N3 A1BCN 2  
A1BCN C4 C1 C 0 1 N N N N N N 5.025  6.623 15.965 -3.613 1.616  -0.000 C4 A1BCN 3  
A1BCN C5 C2 C 0 1 Y N N N N N 10.652 6.727 13.821 2.106  -0.322 -0.000 C5 A1BCN 4  
A1BCN C6 C3 C 0 1 Y N N N N N 12.620 6.368 12.907 4.213  -1.005 0.000  C6 A1BCN 5  
A1BCN C7 C4 C 0 1 Y N N N N N 11.940 5.404 12.267 4.485  0.309  0.000  C7 A1BCN 6  
A1BCN O1 O1 O 0 1 N N N N N N 6.197  9.581 17.529 -3.891 -1.869 0.001  O1 A1BCN 7  
A1BCN C2 C5 C 0 1 N N N N N N 6.166  8.558 16.836 -3.384 -0.757 0.000  C2 A1BCN 8  
A1BCN C3 C6 C 0 1 N N N N N N 4.989  7.727 16.723 -4.202 0.401  -0.000 C3 A1BCN 9  
A1BCN N2 N3 N 0 1 N N N N N N 6.155  6.277 15.301 -2.251 1.697  0.000  N2 A1BCN 10 
A1BCN C1 C7 C 0 1 N N N N N N 7.254  7.076 15.412 -1.494 0.569  -0.000 C1 A1BCN 11 
A1BCN N  N4 N 0 1 N N N N N N 8.383  6.712 14.720 -0.123 0.675  -0.000 N  A1BCN 12 
A1BCN C  C8 C 0 1 N N N N N N 9.595  7.353 14.664 0.639  -0.436 -0.000 C  A1BCN 13 
A1BCN O  O2 O 0 1 N N N N N N 9.836  8.406 15.250 0.114  -1.533 -0.000 O  A1BCN 14 
A1BCN S  S1 S 0 1 Y N N N N N 10.306 5.404 12.768 3.016  1.185  0.000  S  A1BCN 15 
A1BCN H2 H1 H 0 1 N N N N N N 4.145  6.002 15.882 -4.213 2.514  0.000  H2 A1BCN 16 
A1BCN H4 H2 H 0 1 N N N N N N 13.673 6.536 12.734 4.992  -1.753 0.000  H4 A1BCN 17 
A1BCN H5 H3 H 0 1 N N N N N N 12.364 4.726 11.541 5.474  0.744  0.001  H5 A1BCN 18 
A1BCN H1 H4 H 0 1 N N N N N N 4.084  7.995 17.248 -5.279 0.313  0.000  H1 A1BCN 19 
A1BCN H3 H5 H 0 1 N N N N N N 6.182  5.450 14.739 -1.820 2.566  -0.000 H3 A1BCN 20 
A1BCN H  H6 H 0 1 N N N N N N 8.313  5.869 14.187 0.296  1.550  -0.000 H  A1BCN 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 
A1BCN O  C  DOUB N N 1  
A1BCN C  N  SING N N 2  
A1BCN N  C1 SING N N 3  
A1BCN C1 N1 DOUB N N 4  
A1BCN N1 C2 SING N N 5  
A1BCN C2 O1 DOUB N N 6  
A1BCN C3 C2 SING N N 7  
A1BCN C4 C3 DOUB N N 8  
A1BCN N2 C4 SING N N 9  
A1BCN C1 N2 SING N N 10 
A1BCN C5 C  SING N N 11 
A1BCN C5 N3 DOUB Y N 12 
A1BCN N3 C6 SING Y N 13 
A1BCN C6 C7 DOUB Y N 14 
A1BCN C7 S  SING Y N 15 
A1BCN S  C5 SING Y N 16 
A1BCN C4 H2 SING N N 17 
A1BCN C6 H4 SING N N 18 
A1BCN C7 H5 SING N N 19 
A1BCN C3 H1 SING N N 20 
A1BCN N2 H3 SING N N 21 
A1BCN N  H  SING N N 22 
# 
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 
A1BCN SMILES           ACDLabs              14.52   "O=C(NC1=NC(=O)C=CN1)c1nccs1"                                                           
A1BCN InChI            InChI                1.06    "InChI=1S/C8H6N4O2S/c13-5-1-2-10-8(11-5)12-6(14)7-9-3-4-15-7/h1-4H,(H2,10,11,12,13,14)" 
A1BCN InChIKey         InChI                1.06    KPMWYHPSMHMGDR-UHFFFAOYSA-N                                                             
A1BCN SMILES_CANONICAL CACTVS               3.385   "O=C(NC1=NC(=O)C=CN1)c2sccn2"                                                           
A1BCN SMILES           CACTVS               3.385   "O=C(NC1=NC(=O)C=CN1)c2sccn2"                                                           
A1BCN SMILES_CANONICAL "OpenEye OEToolkits" 3.1.0.0 "c1csc(n1)C(=O)NC2=NC(=O)C=CN2"                                                         
A1BCN SMILES           "OpenEye OEToolkits" 3.1.0.0 "c1csc(n1)C(=O)NC2=NC(=O)C=CN2"                                                         
# 
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 
A1BCN "SYSTEMATIC NAME" ACDLabs              14.52   "N-(4-oxo-1,4-dihydropyrimidin-2-yl)-1,3-thiazole-2-carboxamide"         
A1BCN "SYSTEMATIC NAME" "OpenEye OEToolkits" 3.1.0.0 "~{N}-(4-oxidanylidene-1~{H}-pyrimidin-2-yl)-1,3-thiazole-2-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 
A1BCN "Create component" 2024-10-04 RCSB 
A1BCN "Initial release"  2024-10-16 RCSB 
# 
