data_QDA
#

_chem_comp.id                                   QDA
_chem_comp.name                                 "N~4~,N~6~-dicyclopentyl-2-(methylsulfanyl)-5-nitropyrimidine-4,6-diamine"
_chem_comp.type                                 non-polymer
_chem_comp.pdbx_type                            HETAIN
_chem_comp.formula                              "C15 H23 N5 O2 S"
_chem_comp.mon_nstd_parent_comp_id              ?
_chem_comp.pdbx_synonyms                        ?
_chem_comp.pdbx_formal_charge                   0
_chem_comp.pdbx_initial_date                    2019-10-16
_chem_comp.pdbx_modified_date                   2020-06-05
_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                       337.440
_chem_comp.one_letter_code                      ?
_chem_comp.three_letter_code                    QDA
_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       6UO8
_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
QDA  C04  C1   C   0  1  Y  N  N  142.656  138.702  100.102   0.169  -0.858  -0.244  C04  QDA   1  
QDA  C05  C2   C   0  1  Y  N  N  141.932  137.631   99.534   1.307  -0.057  -0.251  C05  QDA   2  
QDA  C07  C3   C   0  1  N  N  N  139.900  137.117  100.991   3.761   0.222  -0.274  C07  QDA   3  
QDA  C08  C4   C   0  1  N  N  N  140.858  136.561  102.075   4.946  -0.534  -0.900  C08  QDA   4  
QDA  C09  C5   C   0  1  N  N  N  140.657  135.052  102.214   6.037  -0.621   0.186  C09  QDA   5  
QDA  C10  C6   C   0  1  N  N  N  139.570  134.659  101.233   5.259  -0.480   1.518  C10  QDA   6  
QDA  C11  C7   C   0  1  N  N  N  138.885  135.955  100.831   4.174   0.569   1.171  C11  QDA   7  
QDA  C13  C8   C   0  1  Y  N  N  143.948  136.938   98.641  -0.035   1.822  -0.231  C13  QDA   8  
QDA  C15  C9   C   0  1  N  N  N  144.397  135.909   95.896  -1.970   3.757  -0.204  C15  QDA   9  
QDA  C17  C10  C   0  1  Y  N  N  144.055  138.860   99.911  -1.077  -0.239  -0.235  C17  QDA  10  
QDA  C19  C11  C   0  1  N  N  N  144.798  141.324  100.044  -3.545  -0.335  -0.222  C19  QDA  11  
QDA  C20  C12  C   0  1  N  N  N  145.447  142.293  101.045  -4.610  -1.263  -0.833  C20  QDA  12  
QDA  C21  C13  C   0  1  N  N  N  146.950  142.246  100.782  -5.660  -1.513   0.270  C21  QDA  13  
QDA  C22  C14  C   0  1  N  N  N  147.131  141.770   99.348  -5.514  -0.296   1.217  C22  QDA  14  
QDA  C23  C15  C   0  1  N  N  N  145.727  141.488   98.811  -3.984  -0.054   1.229  C23  QDA  15  
QDA  N02  N1   N   1  1  N  N  N  141.938  139.666  100.898   0.282  -2.334  -0.251  N02  QDA  16  
QDA  N06  N2   N   0  1  N  N  N  140.573  137.472   99.716   2.569  -0.630  -0.266  N06  QDA  17  
QDA  N12  N3   N   0  1  Y  N  N  142.626  136.715   98.768   1.168   1.266  -0.245  N12  QDA  18  
QDA  N16  N4   N   0  1  Y  N  N  144.719  137.930   99.144  -1.140   1.090  -0.228  N16  QDA  19  
QDA  N18  N5   N   0  1  N  N  N  144.744  139.921  100.486  -2.238  -0.997  -0.232  N18  QDA  20  
QDA  O01  O1   O   0  1  N  N  N  140.977  140.204  100.429   0.317  -2.937  -1.309  O01  QDA  21  
QDA  O03  O2   O  -1  1  N  N  N  142.355  139.880  102.015   0.338  -2.946   0.800  O03  QDA  22  
QDA  S14  S1   S   0  1  N  N  N  144.774  135.719   97.637  -0.169   3.579  -0.222  S14  QDA  23  
QDA  H1   H1   H   0  1  N  N  N  139.376  137.996  101.394   3.562   1.135  -0.835  H1   QDA  24  
QDA  H2   H2   H   0  1  N  N  N  141.899  136.766  101.784   4.635  -1.536  -1.198  H2   QDA  25  
QDA  H3   H3   H   0  1  N  N  N  140.644  137.049  103.037   5.322   0.012  -1.765  H3   QDA  26  
QDA  H4   H4   H   0  1  N  N  N  140.347  134.805  103.240   6.545  -1.584   0.141  H4   QDA  27  
QDA  H5   H5   H   0  1  N  N  N  141.591  134.523  101.975   6.753   0.193   0.073  H5   QDA  28  
QDA  H6   H6   H   0  1  N  N  N  138.851  133.978  101.711   4.803  -1.429   1.801  H6   QDA  29  
QDA  H7   H7   H   0  1  N  N  N  140.009  134.169  100.352   5.912  -0.116   2.311  H7   QDA  30  
QDA  H8   H8   H   0  1  N  N  N  138.014  136.131  101.479   4.588   1.576   1.218  H8   QDA  31  
QDA  H9   H9   H   0  1  N  N  N  138.556  135.891   99.783   3.322   0.474   1.844  H9   QDA  32  
QDA  H10  H10  H   0  1  N  N  N  144.928  135.137   95.319  -2.374   3.277   0.688  H10  QDA  33  
QDA  H11  H11  H   0  1  N  N  N  143.313  135.802   95.742  -2.231   4.815  -0.197  H11  QDA  34  
QDA  H12  H12  H   0  1  N  N  N  144.718  136.905   95.558  -2.391   3.285  -1.092  H12  QDA  35  
QDA  H13  H13  H   0  1  N  N  N  143.790  141.683   99.788  -3.495   0.597  -0.785  H13  QDA  36  
QDA  H14  H14  H   0  1  N  N  N  145.066  143.313  100.888  -5.078  -0.780  -1.691  H14  QDA  37  
QDA  H15  H15  H   0  1  N  N  N  145.232  141.975  102.076  -4.155  -2.205  -1.137  H15  QDA  38  
QDA  H16  H16  H   0  1  N  N  N  147.434  141.545  101.478  -6.662  -1.546  -0.158  H16  QDA  39  
QDA  H17  H17  H   0  1  N  N  N  147.388  143.247  100.907  -5.442  -2.440   0.800  H17  QDA  40  
QDA  H18  H18  H   0  1  N  N  N  147.739  140.854   99.324  -6.039   0.571   0.815  H18  QDA  41  
QDA  H19  H19  H   0  1  N  N  N  147.620  142.550   98.746  -5.878  -0.538   2.215  H19  QDA  42  
QDA  H20  H20  H   0  1  N  N  N  145.384  142.327   98.188  -3.494  -0.744   1.916  H20  QDA  43  
QDA  H21  H21  H   0  1  N  N  N  145.729  140.565   98.213  -3.764   0.978   1.502  H21  QDA  44  
QDA  H22  H22  H   0  1  N  N  N  140.168  138.343   99.439   2.664  -1.596  -0.272  H22  QDA  45  
QDA  H23  H23  H   0  1  N  N  N  144.399  139.966  101.423  -2.185  -1.965  -0.237  H23  QDA  46  
#   #
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
QDA  C15  S14  SING  N  N   1  
QDA  S14  C13  SING  N  N   2  
QDA  C13  N12  DOUB  Y  N   3  
QDA  C13  N16  SING  Y  N   4  
QDA  N12  C05  SING  Y  N   5  
QDA  C23  C22  SING  N  N   6  
QDA  C23  C19  SING  N  N   7  
QDA  N16  C17  DOUB  Y  N   8  
QDA  C22  C21  SING  N  N   9  
QDA  C05  N06  SING  N  N  10  
QDA  C05  C04  DOUB  Y  N  11  
QDA  N06  C07  SING  N  N  12  
QDA  C17  C04  SING  Y  N  13  
QDA  C17  N18  SING  N  N  14  
QDA  C19  N18  SING  N  N  15  
QDA  C19  C20  SING  N  N  16  
QDA  C04  N02  SING  N  N  17  
QDA  O01  N02  DOUB  N  N  18  
QDA  C21  C20  SING  N  N  19  
QDA  C11  C07  SING  N  N  20  
QDA  C11  C10  SING  N  N  21  
QDA  N02  O03  SING  N  N  22  
QDA  C07  C08  SING  N  N  23  
QDA  C10  C09  SING  N  N  24  
QDA  C08  C09  SING  N  N  25  
QDA  C07  H1   SING  N  N  26  
QDA  C08  H2   SING  N  N  27  
QDA  C08  H3   SING  N  N  28  
QDA  C09  H4   SING  N  N  29  
QDA  C09  H5   SING  N  N  30  
QDA  C10  H6   SING  N  N  31  
QDA  C10  H7   SING  N  N  32  
QDA  C11  H8   SING  N  N  33  
QDA  C11  H9   SING  N  N  34  
QDA  C15  H10  SING  N  N  35  
QDA  C15  H11  SING  N  N  36  
QDA  C15  H12  SING  N  N  37  
QDA  C19  H13  SING  N  N  38  
QDA  C20  H14  SING  N  N  39  
QDA  C20  H15  SING  N  N  40  
QDA  C21  H16  SING  N  N  41  
QDA  C21  H17  SING  N  N  42  
QDA  C22  H18  SING  N  N  43  
QDA  C22  H19  SING  N  N  44  
QDA  C23  H20  SING  N  N  45  
QDA  C23  H21  SING  N  N  46  
QDA  N06  H22  SING  N  N  47  
QDA  N18  H23  SING  N  N  48  
#   #
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
QDA  SMILES            ACDLabs               12.01  "c2([N+]([O-])=O)c(NC1CCCC1)nc(nc2NC3CCCC3)SC"  
QDA  InChI             InChI                 1.03   "InChI=1S/C15H23N5O2S/c1-23-15-18-13(16-10-6-2-3-7-10)12(20(21)22)14(19-15)17-11-8-4-5-9-11/h10-11H,2-9H2,1H3,(H2,16,17,18,19)"  
QDA  InChIKey          InChI                 1.03   GSGVDKOCBKBMGG-UHFFFAOYSA-N  
QDA  SMILES_CANONICAL  CACTVS                3.385  "CSc1nc(NC2CCCC2)c(c(NC3CCCC3)n1)[N+]([O-])=O"  
QDA  SMILES            CACTVS                3.385  "CSc1nc(NC2CCCC2)c(c(NC3CCCC3)n1)[N+]([O-])=O"  
QDA  SMILES_CANONICAL  "OpenEye OEToolkits"  2.0.7  "CSc1nc(c(c(n1)NC2CCCC2)[N+](=O)[O-])NC3CCCC3"  
QDA  SMILES            "OpenEye OEToolkits"  2.0.7  "CSc1nc(c(c(n1)NC2CCCC2)[N+](=O)[O-])NC3CCCC3"  
#   #
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
QDA  "SYSTEMATIC NAME"  ACDLabs               12.01  "N~4~,N~6~-dicyclopentyl-2-(methylsulfanyl)-5-nitropyrimidine-4,6-diamine"  
QDA  "SYSTEMATIC NAME"  "OpenEye OEToolkits"  2.0.7  "~{N}4,~{N}6-dicyclopentyl-2-methylsulfanyl-5-nitro-pyrimidine-4,6-diamine"  
#   #
loop_
_pdbx_chem_comp_audit.comp_id
_pdbx_chem_comp_audit.action_type
_pdbx_chem_comp_audit.date
_pdbx_chem_comp_audit.processing_site
QDA  "Create component"  2019-10-16  RCSB  
QDA  "Initial release"   2020-06-10  RCSB  
##
