data_A1A3J
# 
_chem_comp.id                                    A1A3J 
_chem_comp.name                                  "N-(2-aminoethyl)-4-(7H-purin-6-yl)-3,4-dihydro-2H-1,4-thiazine-6-carboxamide" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C12 H15 N7 O S" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2024-08-26 
_chem_comp.pdbx_modified_date                    2025-07-04 
_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                        305.359 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1A3J 
_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        9DCD 
_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 
A1A3J C10 C1  C 0 1 Y N N N N N -32.125 -10.141 -1.230 -4.295 -1.581 1.806  C10 A1A3J 1  
A1A3J C01 C2  C 0 1 N N N N N N -26.455 -9.297  -2.378 2.437  -0.612 -0.129 C01 A1A3J 2  
A1A3J C02 C3  C 0 1 N N N N N N -24.514 -8.036  -1.461 4.806  -1.175 -0.210 C02 A1A3J 3  
A1A3J C03 C4  C 0 1 N N N N N N -23.234 -7.359  -1.947 6.151  -0.476 0.004  C03 A1A3J 4  
A1A3J C04 C5  C 0 1 N N N N N N -27.191 -9.878  -3.561 1.351  0.344  0.086  C04 A1A3J 5  
A1A3J C05 C6  C 0 1 N N N N N N -28.498 -9.797  -3.546 0.082  -0.063 -0.051 C05 A1A3J 6  
A1A3J C06 C7  C 0 1 Y N N N N N -30.742 -10.236 -4.558 -2.225 0.315  -0.422 C06 A1A3J 7  
A1A3J C07 C8  C 0 1 Y N N N N N -32.758 -10.282 -5.682 -3.716 0.217  -2.182 C07 A1A3J 8  
A1A3J C08 C9  C 0 1 Y N N N N N -32.832 -10.209 -3.379 -4.333 -0.836 -0.229 C08 A1A3J 9  
A1A3J C09 C10 C 0 1 Y N N N N N -31.385 -10.202 -3.347 -3.117 -0.431 0.349  C09 A1A3J 10 
A1A3J C11 C11 C 0 1 N N N N N N -28.741 -10.644 -5.950 -0.962 2.020  0.805  C11 A1A3J 11 
A1A3J C12 C12 C 0 1 N N N N N N -27.539 -9.804  -6.356 0.170  2.867  0.203  C12 A1A3J 12 
A1A3J N01 N1  N 0 1 N N N N N N -25.220 -8.584  -2.607 3.719  -0.217 0.005  N01 A1A3J 13 
A1A3J N02 N2  N 0 1 N N N N N N -22.384 -7.117  -0.797 7.241  -1.436 -0.213 N02 A1A3J 14 
A1A3J N03 N3  N 0 1 N N N N N N -29.298 -10.229 -4.665 -1.013 0.737  0.105  N03 A1A3J 15 
A1A3J N04 N4  N 0 1 Y N N N N N -31.431 -10.272 -5.686 -2.564 0.614  -1.674 N04 A1A3J 16 
A1A3J N05 N5  N 0 1 Y N N N N N -33.454 -10.240 -4.553 -4.587 -0.488 -1.495 N05 A1A3J 17 
A1A3J N06 N6  N 0 1 Y N N N N N -31.092 -10.165 -2.036 -3.126 -0.922 1.638  N06 A1A3J 18 
A1A3J N07 N7  N 0 1 Y N N N N N -33.231 -10.164 -1.986 -4.999 -1.532 0.711  N07 A1A3J 19 
A1A3J O01 O1  O 0 1 N N N N N N -26.872 -9.431  -1.281 2.183  -1.764 -0.430 O01 A1A3J 20 
A1A3J S01 S1  S 0 1 N N N N N N -26.250 -10.062 -5.108 1.738  2.006  0.529  S01 A1A3J 21 
A1A3J H11 H1  H 0 1 N N N N N N -32.091 -10.109 -0.151 -4.598 -2.079 2.715  H11 A1A3J 22 
A1A3J H02 H2  H 0 1 N N N N N N -25.152 -7.298  -0.952 4.755  -1.559 -1.229 H02 A1A3J 23 
A1A3J H03 H3  H 0 1 N N N N N N -24.261 -8.846  -0.761 4.709  -2.000 0.495  H03 A1A3J 24 
A1A3J H04 H4  H 0 1 N N N N N N -23.480 -6.405  -2.435 6.248  0.349  -0.702 H04 A1A3J 25 
A1A3J H05 H5  H 0 1 N N N N N N -22.715 -8.014  -2.662 6.202  -0.091 1.022  H05 A1A3J 26 
A1A3J H08 H6  H 0 1 N N N N N N -28.990 -9.396  -2.672 -0.087 -1.099 -0.305 H08 A1A3J 27 
A1A3J H09 H7  H 0 1 N N N N N N -33.286 -10.326 -6.623 -3.951 0.481  -3.203 H09 A1A3J 28 
A1A3J H13 H8  H 0 1 N N N N N N -28.429 -11.696 -5.877 -0.766 1.848  1.864  H13 A1A3J 29 
A1A3J H12 H9  H 0 1 N N N N N N -29.519 -10.545 -6.721 -1.911 2.542  0.689  H12 A1A3J 30 
A1A3J H14 H10 H 0 1 N N N N N N -27.175 -10.122 -7.344 0.021  2.970  -0.872 H14 A1A3J 31 
A1A3J H15 H11 H 0 1 N N N N N N -27.819 -8.741  -6.393 0.184  3.851  0.671  H15 A1A3J 32 
A1A3J H01 H12 H 0 1 N N N N N N -24.859 -8.470  -3.533 3.921  0.701  0.245  H01 A1A3J 33 
A1A3J H07 H13 H 0 1 N N N N N N -21.539 -6.673  -1.094 7.178  -1.855 -1.128 H07 A1A3J 34 
A1A3J H1  H14 H 0 1 N N N N N N -22.861 -6.524  -0.149 8.140  -0.998 -0.077 H1  A1A3J 35 
A1A3J H10 H16 H 0 1 N N N N N N -30.151 -10.156 -1.699 -2.425 -0.814 2.299  H10 A1A3J 36 
# 
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 
A1A3J N01 C02 SING N N 1  
A1A3J N01 C01 SING N N 2  
A1A3J N02 C03 SING N N 3  
A1A3J N03 C06 SING N N 4  
A1A3J N03 C11 SING N N 5  
A1A3J N03 C05 SING N N 6  
A1A3J N04 C07 DOUB Y N 7  
A1A3J N04 C06 SING Y N 8  
A1A3J N05 C08 DOUB Y N 9  
A1A3J N05 C07 SING Y N 10 
A1A3J N06 C10 SING Y N 11 
A1A3J N06 C09 SING Y N 12 
A1A3J N07 C08 SING Y N 13 
A1A3J N07 C10 DOUB Y N 14 
A1A3J C01 C04 SING N N 15 
A1A3J C01 O01 DOUB N N 16 
A1A3J C02 C03 SING N N 17 
A1A3J C04 C05 DOUB N N 18 
A1A3J C04 S01 SING N N 19 
A1A3J C06 C09 DOUB Y N 20 
A1A3J C08 C09 SING Y N 21 
A1A3J C11 C12 SING N N 22 
A1A3J C12 S01 SING N N 23 
A1A3J C10 H11 SING N N 24 
A1A3J C02 H02 SING N N 25 
A1A3J C02 H03 SING N N 26 
A1A3J C03 H04 SING N N 27 
A1A3J C03 H05 SING N N 28 
A1A3J C05 H08 SING N N 29 
A1A3J C07 H09 SING N N 30 
A1A3J C11 H13 SING N N 31 
A1A3J C11 H12 SING N N 32 
A1A3J C12 H14 SING N N 33 
A1A3J C12 H15 SING N N 34 
A1A3J N01 H01 SING N N 35 
A1A3J N02 H07 SING N N 36 
A1A3J N02 H1  SING N N 37 
A1A3J N06 H10 SING N N 38 
# 
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 
A1A3J SMILES           ACDLabs              14.52 "NCCNC(=O)C1=CN(CCS1)c1ncnc2nc[NH]c12"                                                                                      
A1A3J InChI            InChI                1.06  "InChI=1S/C12H15N7OS/c13-1-2-14-12(20)8-5-19(3-4-21-8)11-9-10(16-6-15-9)17-7-18-11/h5-7H,1-4,13H2,(H,14,20)(H,15,16,17,18)" 
A1A3J InChIKey         InChI                1.06  VRAFPHRHTNMYTP-UHFFFAOYSA-N                                                                                                 
A1A3J SMILES_CANONICAL CACTVS               3.385 "NCCNC(=O)C1=CN(CCS1)c2ncnc3nc[nH]c23"                                                                                      
A1A3J SMILES           CACTVS               3.385 "NCCNC(=O)C1=CN(CCS1)c2ncnc3nc[nH]c23"                                                                                      
A1A3J SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "c1[nH]c2c(n1)ncnc2N3CCSC(=C3)C(=O)NCCN"                                                                                    
A1A3J SMILES           "OpenEye OEToolkits" 2.0.7 "c1[nH]c2c(n1)ncnc2N3CCSC(=C3)C(=O)NCCN"                                                                                    
# 
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 
A1A3J "SYSTEMATIC NAME" ACDLabs              14.52 "N-(2-aminoethyl)-4-(7H-purin-6-yl)-3,4-dihydro-2H-1,4-thiazine-6-carboxamide"     
A1A3J "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "~{N}-(2-azanylethyl)-4-(7~{H}-purin-6-yl)-2,3-dihydro-1,4-thiazine-6-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 
A1A3J "Create component" 2024-08-26 RCSB 
A1A3J "Initial release"  2025-07-09 RCSB 
# 
