data_QXL
# 
_chem_comp.id                                    QXL 
_chem_comp.name                                  "(3R)-3-[(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]-1lambda~6~-thiane-1,1-dione" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C11 H14 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                     2022-06-14 
_chem_comp.pdbx_modified_date                    2022-07-01 
_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                        266.319 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     QXL 
_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        5SR1 
_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 
QXL C17  C1  C 0 1 N N N -45.294 -29.654 0.706  1.971  -1.143 0.191  C17  QXL 1  
QXL C15  C2  C 0 1 Y N N -44.279 -29.370 6.273  -2.505 2.099  0.566  C15  QXL 2  
QXL C13  C3  C 0 1 Y N N -46.574 -29.005 6.545  -3.924 0.325  0.198  C13  QXL 3  
QXL C11  C4  C 0 1 Y N N -48.720 -28.640 6.203  -4.666 -1.740 -0.269 C11  QXL 4  
QXL C10  C5  C 0 1 Y N N -48.097 -28.697 4.966  -3.328 -1.824 -0.341 C10  QXL 5  
QXL C03  C6  C 0 1 N N N -45.005 -27.242 -0.330 3.753  0.574  -1.140 C03  QXL 6  
QXL C04  C7  C 0 1 N N N -44.350 -26.754 0.955  2.525  1.470  -1.313 C04  QXL 7  
QXL C05  C8  C 0 1 N N N -43.757 -27.916 1.918  1.270  0.613  -1.450 C05  QXL 8  
QXL C06  C9  C 0 1 N N R -44.677 -29.236 2.033  0.933  -0.064 -0.124 C06  QXL 9  
QXL C08  C10 C 0 1 Y N N -45.562 -29.094 4.390  -1.526 0.082  0.023  C08  QXL 10 
QXL C09  C11 C 0 1 Y N N -46.721 -28.932 5.189  -2.804 -0.491 -0.049 C09  QXL 11 
QXL N07  N1  N 0 1 N N N -45.740 -29.008 2.958  -0.394 -0.678 -0.215 N07  QXL 12 
QXL N12  N2  N 0 1 Y N N -47.792 -28.825 7.132  -5.035 -0.460 0.057  N12  QXL 13 
QXL N14  N3  N 0 1 Y N N -45.339 -29.229 7.045  -3.724 1.607  0.500  N14  QXL 14 
QXL N16  N4  N 0 1 Y N N -44.371 -29.308 4.947  -1.428 1.370  0.337  N16  QXL 15 
QXL O01  O1  O 0 1 N N N -46.608 -28.918 -1.401 3.507  0.568  1.489  O01  QXL 16 
QXL O18  O2  O 0 1 N N N -47.238 -27.924 0.836  4.590  -1.368 0.441  O18  QXL 17 
QXL S02  S1  S 0 1 N N N -46.212 -28.421 -0.081 3.593  -0.356 0.413  S02  QXL 18 
QXL H172 H1  H 0 0 N N N -44.481 -29.960 0.031  1.690  -1.663 1.107  H172 QXL 19 
QXL H171 H2  H 0 0 N N N -45.959 -30.511 0.892  2.019  -1.855 -0.633 H171 QXL 20 
QXL H151 H3  H 0 0 N N N -43.314 -29.540 6.728  -2.381 3.143  0.813  H151 QXL 21 
QXL H111 H4  H 0 0 N N N -49.773 -28.475 6.379  -5.349 -2.560 -0.435 H111 QXL 22 
QXL H101 H5  H 0 0 N N N -48.576 -28.583 4.005  -2.749 -2.707 -0.571 H101 QXL 23 
QXL H032 H6  H 0 0 N N N -45.462 -26.379 -0.836 3.819  -0.122 -1.976 H032 QXL 24 
QXL H031 H7  H 0 0 N N N -44.225 -27.674 -0.974 4.653  1.189  -1.105 H031 QXL 25 
QXL H041 H8  H 0 0 N N N -43.521 -26.085 0.681  2.425  2.120  -0.444 H041 QXL 26 
QXL H042 H9  H 0 0 N N N -45.102 -26.191 1.527  2.645  2.079  -2.209 H042 QXL 27 
QXL H052 H10 H 0 0 N N N -42.775 -28.217 1.525  0.435  1.244  -1.754 H052 QXL 28 
QXL H051 H11 H 0 0 N N N -43.635 -27.495 2.927  1.437  -0.151 -2.210 H051 QXL 29 
QXL H061 H12 H 0 0 N N N -44.037 -30.054 2.394  0.932  0.681  0.672  H061 QXL 30 
QXL H071 H13 H 0 0 N N N -46.454 -29.669 2.728  -0.480 -1.617 -0.443 H071 QXL 31 
QXL H121 H14 H 0 0 N N N -47.960 -28.832 8.118  -5.949 -0.157 0.170  H121 QXL 32 
# 
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 
QXL S02 O01  DOUB N N 1  
QXL C04 C03  SING N N 2  
QXL C05 C04  SING N N 3  
QXL C06 C05  SING N N 4  
QXL C08 N07  SING N N 5  
QXL C09 C08  DOUB Y N 6  
QXL C10 C09  SING Y N 7  
QXL C11 C10  DOUB Y N 8  
QXL N12 C11  SING Y N 9  
QXL C13 N12  SING Y N 10 
QXL N14 C13  DOUB Y N 11 
QXL C15 N14  SING Y N 12 
QXL N16 C15  DOUB Y N 13 
QXL N07 C06  SING N N 14 
QXL C17 C06  SING N N 15 
QXL C03 S02  SING N N 16 
QXL O18 S02  DOUB N N 17 
QXL S02 C17  SING N N 18 
QXL C08 N16  SING Y N 19 
QXL C09 C13  SING Y N 20 
QXL C17 H172 SING N N 21 
QXL C17 H171 SING N N 22 
QXL C15 H151 SING N N 23 
QXL C11 H111 SING N N 24 
QXL C10 H101 SING N N 25 
QXL C03 H032 SING N N 26 
QXL C03 H031 SING N N 27 
QXL C04 H041 SING N N 28 
QXL C04 H042 SING N N 29 
QXL C05 H052 SING N N 30 
QXL C05 H051 SING N N 31 
QXL C06 H061 SING N N 32 
QXL N07 H071 SING N N 33 
QXL N12 H121 SING N N 34 
# 
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 
QXL SMILES           ACDLabs              12.01 "O=S1(=O)CCCC(Nc2ncnc3[NH]ccc32)C1"                                                                                         
QXL InChI            InChI                1.03  "InChI=1S/C11H14N4O2S/c16-18(17)5-1-2-8(6-18)15-11-9-3-4-12-10(9)13-7-14-11/h3-4,7-8H,1-2,5-6H2,(H2,12,13,14,15)/t8-/m1/s1" 
QXL InChIKey         InChI                1.03  AZZWDFMEYOBJAU-MRVPVSSYSA-N                                                                                                 
QXL SMILES_CANONICAL CACTVS               3.385 "O=[S]1(=O)CCC[C@H](C1)Nc2ncnc3[nH]ccc23"                                                                                   
QXL SMILES           CACTVS               3.385 "O=[S]1(=O)CCC[CH](C1)Nc2ncnc3[nH]ccc23"                                                                                    
QXL SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "c1c[nH]c2c1c(ncn2)N[C@@H]3CCCS(=O)(=O)C3"                                                                                  
QXL SMILES           "OpenEye OEToolkits" 2.0.7 "c1c[nH]c2c1c(ncn2)NC3CCCS(=O)(=O)C3"                                                                                       
# 
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 
QXL "SYSTEMATIC NAME" ACDLabs              12.01 "(3R)-3-[(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]-1lambda~6~-thiane-1,1-dione"           
QXL "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "~{N}-[(3~{R})-1,1-bis(oxidanylidene)thian-3-yl]-7~{H}-pyrrolo[2,3-d]pyrimidin-4-amine" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
QXL "Create component" 2022-06-14 RCSB 
QXL "Initial release"  2022-07-06 RCSB 
# 
