data_XTI
# 
_chem_comp.id                                    XTI 
_chem_comp.name                                  "6-[(6M)-6-(1-methyl-1H-imidazol-5-yl)-2,3-dihydro-4H-1,4-thiazin-4-yl]-9H-purine" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C13 H13 N7 S" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         "Aplithianine A" 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2022-12-07 
_chem_comp.pdbx_modified_date                    2023-10-13 
_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                        299.354 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     XTI 
_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        8FE2 
_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.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 
XTI C01 C1  C 0 1 N N N 3.898  16.548 -1.168 0.414  -2.553 0.485  C01 XTI 1  
XTI C02 C2  C 0 1 N N N 3.148  16.615 0.244  -0.655 -2.955 -0.543 C02 XTI 2  
XTI C03 C3  C 0 1 Y N N 7.801  16.354 -2.579 4.272  -1.270 0.041  C03 XTI 3  
XTI C04 C4  C 0 1 Y N N 8.224  18.508 -2.335 3.719  0.954  -0.142 C04 XTI 4  
XTI C05 C5  C 0 1 Y N N 6.899  18.750 -1.833 2.363  0.618  0.006  C05 XTI 5  
XTI C06 C6  C 0 1 Y N N 6.116  17.641 -1.750 2.029  -0.739 0.169  C06 XTI 6  
XTI C07 C7  C 0 1 Y N N 8.068  20.653 -1.902 2.472  2.771  -0.225 C07 XTI 7  
XTI C08 C8  C 0 1 N N N 3.024  19.343 -0.412 -1.572 -0.403 0.110  C08 XTI 8  
XTI C09 C9  C 0 1 N N N 4.222  19.005 -1.099 -0.277 -0.162 0.306  C09 XTI 9  
XTI C10 C10 C 0 1 Y N N 2.361  20.700 -0.154 -2.522 0.723  0.108  C10 XTI 10 
XTI C11 C11 C 0 1 Y N N 1.067  22.523 0.098  -4.363 1.922  -0.003 C11 XTI 11 
XTI C12 C12 C 0 1 Y N N 3.165  21.810 0.035  -2.225 2.042  0.285  C12 XTI 12 
XTI C13 C13 C 0 1 N N N -0.211 20.409 -0.301 -4.671 -0.562 -0.314 C13 XTI 13 
XTI N01 N1  N 0 1 N N N 4.768  17.745 -1.254 0.711  -1.130 0.319  N01 XTI 14 
XTI N02 N2  N 0 1 Y N N 6.543  16.452 -2.117 3.011  -1.635 0.185  N02 XTI 15 
XTI N03 N3  N 0 1 Y N N 8.704  17.344 -2.722 4.630  -0.013 -0.118 N03 XTI 16 
XTI N04 N4  N 0 1 Y N N 8.756  19.672 -2.316 3.757  2.318  -0.286 N04 XTI 17 
XTI N05 N5  N 0 1 Y N N 6.841  20.253 -1.536 1.656  1.771  -0.054 N05 XTI 18 
XTI N06 N6  N 0 1 Y N N 1.038  21.137 -0.135 -3.885 0.652  -0.079 N06 XTI 19 
XTI N07 N7  N 0 1 Y N N 2.356  22.928 0.194  -3.366 2.736  0.213  N07 XTI 20 
XTI S01 S1  S 0 1 N N N 2.011  18.109 0.368  -2.176 -2.039 -0.148 S01 XTI 21 
XTI H1  H1  H 0 1 N N N 3.163  16.555 -1.987 0.040  -2.733 1.493  H1  XTI 22 
XTI H2  H2  H 0 1 N N N 4.506  15.634 -1.230 1.318  -3.140 0.321  H2  XTI 23 
XTI H3  H3  H 0 1 N N N 2.549  15.701 0.372  -0.318 -2.696 -1.546 H3  XTI 24 
XTI H4  H4  H 0 1 N N N 3.901  16.674 1.044  -0.842 -4.027 -0.481 H4  XTI 25 
XTI H5  H5  H 0 1 N N N 8.127  15.366 -2.870 5.039  -2.031 0.061  H5  XTI 26 
XTI H6  H6  H 0 1 N N N 8.422  21.672 -1.851 2.176  3.806  -0.307 H6  XTI 27 
XTI H7  H7  H 0 1 N N N 4.765  19.823 -1.549 0.024  0.863  0.465  H7  XTI 28 
XTI H8  H8  H 0 1 N N N 0.201  23.162 0.186  -5.399 2.210  -0.106 H8  XTI 29 
XTI H9  H9  H 0 1 N N N 4.245  21.808 0.056  -1.241 2.453  0.455  H9  XTI 30 
XTI H10 H10 H 0 1 N N N -1.057 21.108 -0.221 -4.998 -0.974 0.640  H10 XTI 31 
XTI H11 H11 H 0 1 N N N -0.226 19.927 -1.290 -5.541 -0.319 -0.923 H11 XTI 32 
XTI H12 H12 H 0 1 N N N -0.295 19.641 0.482  -4.056 -1.297 -0.835 H12 XTI 33 
XTI H13 H13 H 0 1 N N N 9.698  19.805 -2.623 4.551  2.860  -0.408 H13 XTI 34 
# 
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 
XTI N03 C03 DOUB Y N 1  
XTI N03 C04 SING Y N 2  
XTI C03 N02 SING Y N 3  
XTI C04 N04 SING Y N 4  
XTI C04 C05 DOUB Y N 5  
XTI N04 C07 SING Y N 6  
XTI N02 C06 DOUB Y N 7  
XTI C07 N05 DOUB Y N 8  
XTI C05 C06 SING Y N 9  
XTI C05 N05 SING Y N 10 
XTI C06 N01 SING N N 11 
XTI N01 C01 SING N N 12 
XTI N01 C09 SING N N 13 
XTI C01 C02 SING N N 14 
XTI C09 C08 DOUB N N 15 
XTI C08 C10 SING N N 16 
XTI C08 S01 SING N N 17 
XTI C13 N06 SING N N 18 
XTI C10 N06 SING Y N 19 
XTI C10 C12 DOUB Y N 20 
XTI N06 C11 SING Y N 21 
XTI C12 N07 SING Y N 22 
XTI C11 N07 DOUB Y N 23 
XTI C02 S01 SING N N 24 
XTI C01 H1  SING N N 25 
XTI C01 H2  SING N N 26 
XTI C02 H3  SING N N 27 
XTI C02 H4  SING N N 28 
XTI C03 H5  SING N N 29 
XTI C07 H6  SING N N 30 
XTI C09 H7  SING N N 31 
XTI C11 H8  SING N N 32 
XTI C12 H9  SING N N 33 
XTI C13 H10 SING N N 34 
XTI C13 H11 SING N N 35 
XTI C13 H12 SING N N 36 
XTI N04 H13 SING N N 37 
# 
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 
XTI SMILES           ACDLabs              12.01 "Cn1cncc1C1=CN(CCS1)c1ncnc2[NH]cnc12"                                                                                   
XTI InChI            InChI                1.06  "InChI=1S/C13H13N7S/c1-19-8-14-4-9(19)10-5-20(2-3-21-10)13-11-12(16-6-15-11)17-7-18-13/h4-8H,2-3H2,1H3,(H,15,16,17,18)" 
XTI InChIKey         InChI                1.06  IEDDDZFQZKDRBJ-UHFFFAOYSA-N                                                                                             
XTI SMILES_CANONICAL CACTVS               3.385 "Cn1cncc1C2=CN(CCS2)c3ncnc4[nH]cnc34"                                                                                   
XTI SMILES           CACTVS               3.385 "Cn1cncc1C2=CN(CCS2)c3ncnc4[nH]cnc34"                                                                                   
XTI SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "Cn1cncc1C2=CN(CCS2)c3c4c([nH]cn4)ncn3"                                                                                 
XTI SMILES           "OpenEye OEToolkits" 2.0.7 "Cn1cncc1C2=CN(CCS2)c3c4c([nH]cn4)ncn3"                                                                                 
# 
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 
XTI "SYSTEMATIC NAME" ACDLabs              12.01 "6-[(6M)-6-(1-methyl-1H-imidazol-5-yl)-2,3-dihydro-4H-1,4-thiazin-4-yl]-9H-purine" 
XTI "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "6-(3-methylimidazol-4-yl)-4-(9~{H}-purin-6-yl)-2,3-dihydro-1,4-thiazine"          
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
XTI "Create component" 2022-12-07 RCSB 
XTI "Initial release"  2023-10-18 RCSB 
# 
_pdbx_chem_comp_synonyms.ordinal      1 
_pdbx_chem_comp_synonyms.comp_id      XTI 
_pdbx_chem_comp_synonyms.name         "Aplithianine A" 
_pdbx_chem_comp_synonyms.provenance   AUTHOR 
_pdbx_chem_comp_synonyms.type         ? 
# 
