data_ZQY
#

_chem_comp.id                                   ZQY
_chem_comp.name                                 "2-methoxy-6-propyl-N-(2-{4-[(1H-tetrazol-5-yl)methoxy]phenyl}ethyl)thieno[2,3-d]pyrimidin-4-amine"
_chem_comp.type                                 non-polymer
_chem_comp.pdbx_type                            HETAIN
_chem_comp.formula                              "C20 H23 N7 O2 S"
_chem_comp.mon_nstd_parent_comp_id              ?
_chem_comp.pdbx_synonyms                        ?
_chem_comp.pdbx_formal_charge                   0
_chem_comp.pdbx_initial_date                    2021-05-21
_chem_comp.pdbx_modified_date                   2021-07-02
_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                       425.507
_chem_comp.one_letter_code                      ?
_chem_comp.three_letter_code                    ZQY
_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       7MTS
_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
ZQY  N1   N1   N  0  1  N  N  N  195.832  186.938  171.562    1.771   0.599  -0.303  N1   ZQY   1  
ZQY  N3   N2   N  0  1  Y  N  N  197.449  185.188  170.971    2.300  -1.678  -0.049  N3   ZQY   2  
ZQY  C4   C1   C  0  1  Y  N  N  197.078  185.954  176.088   -2.579   1.001  -1.670  C4   ZQY   3  
ZQY  C5   C2   C  0  1  Y  N  N  196.787  185.591  177.319   -3.930   0.711  -1.677  C5   ZQY   4  
ZQY  C6   C3   C  0  1  Y  N  N  195.496  186.078  177.973   -4.640   0.691  -0.486  C6   ZQY   5  
ZQY  C7   C4   C  0  1  N  N  N  196.462  187.281  173.885   -0.461   1.584  -0.472  C7   ZQY   6  
ZQY  C8   C5   C  0  1  N  N  N  195.711  186.389  172.900    0.338   0.290  -0.308  C8   ZQY   7  
ZQY  C10  C6   C  0  1  Y  N  N  196.800  186.856  169.260    4.086  -0.133  -0.166  C10  ZQY   8  
ZQY  C13  C7   C  0  1  N  N  N  198.919  183.161  171.801    3.702  -4.965   0.332  C13  ZQY   9  
ZQY  C15  C8   C  0  1  Y  N  N  196.178  187.960  168.616    4.785   1.133  -0.282  C15  ZQY  10  
ZQY  C17  C9   C  0  1  N  N  N  196.887  190.525  166.508    7.312   2.775   1.061  C17  ZQY  11  
ZQY  C20  C10  C  0  1  Y  N  N  194.209  183.524  179.490   -8.092   0.070   0.573  C20  ZQY  12  
ZQY  C1   C11  C  0  1  Y  N  N  194.673  186.860  177.305   -3.992   0.964   0.710  C1   ZQY  13  
ZQY  O1   O1   O  0  1  N  N  N  198.997  183.493  170.443    2.721  -3.935   0.199  O1   ZQY  14  
ZQY  S1   S1   S  0  1  Y  N  N  197.679  186.997  166.728    6.624  -0.617  -0.050  S1   ZQY  15  
ZQY  C2   C12  C  0  1  Y  N  N  195.011  187.281  175.877   -2.641   1.254   0.712  C2   ZQY  16  
ZQY  N2   N3   N  0  1  Y  N  N  198.382  185.099  168.770    4.476  -2.447   0.088  N2   ZQY  17  
ZQY  O2   O2   O  0  1  N  N  N  195.185  185.693  179.281   -5.969   0.406  -0.490  O2   ZQY  18  
ZQY  C3   C13  C  0  1  Y  N  N  196.124  186.861  175.313   -1.934   1.267  -0.477  C3   ZQY  19  
ZQY  N4   N4   N  0  1  Y  N  N  193.566  182.750  180.333   -8.702  -0.191  -0.598  N4   ZQY  20  
ZQY  N5   N5   N  0  1  Y  N  N  194.066  181.498  180.112   -9.942  -0.433  -0.334  N5   ZQY  21  
ZQY  N6   N6   N  0  1  Y  N  N  195.010  181.589  179.119  -10.123  -0.334   0.936  N6   ZQY  22  
ZQY  N7   N7   N  0  1  Y  N  N  195.083  182.899  178.736   -9.008  -0.028   1.505  N7   ZQY  23  
ZQY  C9   C14  C  0  1  Y  N  N  196.711  186.308  170.593    2.697  -0.420  -0.172  C9   ZQY  24  
ZQY  C11  C15  C  0  1  Y  N  N  197.669  186.204  168.356    4.969  -1.207  -0.030  C11  ZQY  25  
ZQY  C12  C16  C  0  1  Y  N  N  198.252  184.620  170.073    3.176  -2.664   0.077  C12  ZQY  26  
ZQY  C14  C17  C  0  1  Y  N  N  196.509  188.192  167.304    6.100   1.046  -0.239  C14  ZQY  27  
ZQY  C16  C18  C  0  1  N  N  N  195.943  189.327  166.455    7.034   2.225  -0.339  C16  ZQY  28  
ZQY  C18  C19  C  0  1  N  N  N  196.363  191.624  165.587    8.260   3.972   0.960  C18  ZQY  29  
ZQY  C19  C20  C  0  1  N  N  N  193.961  185.027  179.394   -6.636   0.404   0.774  C19  ZQY  30  
ZQY  H1   H1   H  0  1  N  N  N  196.146  187.882  171.665    2.070   1.516  -0.397  H1   ZQY  31  
ZQY  H2   H2   H  0  1  N  N  N  197.992  185.611  175.626   -2.026   1.016  -2.598  H2   ZQY  32  
ZQY  H3   H3   H  0  1  N  N  N  197.461  184.949  177.866   -4.433   0.500  -2.610  H3   ZQY  33  
ZQY  H4   H4   H  0  1  N  N  N  197.545  187.179  173.720   -0.237   2.258   0.355  H4   ZQY  34  
ZQY  H5   H5   H  0  1  N  N  N  196.164  188.329  173.731   -0.189   2.062  -1.413  H5   ZQY  35  
ZQY  H6   H6   H  0  1  N  N  N  194.649  186.343  173.183    0.114  -0.383  -1.135  H6   ZQY  36  
ZQY  H7   H7   H  0  1  N  N  N  196.140  185.376  172.921    0.067  -0.188   0.633  H7   ZQY  37  
ZQY  H8   H8   H  0  1  N  N  N  199.532  182.269  171.997    4.302  -4.782   1.223  H8   ZQY  38  
ZQY  H9   H9   H  0  1  N  N  N  199.291  184.001  172.406    3.205  -5.931   0.421  H9   ZQY  39  
ZQY  H10  H10  H  0  1  N  N  N  197.872  182.952  172.068    4.348  -4.968  -0.546  H10  ZQY  40  
ZQY  H11  H11  H  0  1  N  N  N  195.473  188.591  169.138    4.269   2.075  -0.394  H11  ZQY  41  
ZQY  H12  H12  H  0  1  N  N  N  197.890  190.217  166.178    6.375   3.091   1.520  H12  ZQY  42  
ZQY  H13  H13  H  0  1  N  N  N  196.941  190.905  167.539    7.772   1.998   1.672  H13  ZQY  43  
ZQY  H14  H14  H  0  1  N  N  N  193.759  187.203  177.767   -4.543   0.950   1.639  H14  ZQY  44  
ZQY  H15  H15  H  0  1  N  N  N  194.337  187.923  175.330   -2.136   1.466   1.642  H15  ZQY  45  
ZQY  H16  H16  H  0  1  N  N  N  192.864  183.018  180.993   -8.288  -0.196  -1.475  H16  ZQY  46  
ZQY  H17  H17  H  0  1  N  N  N  194.957  189.620  166.846    6.574   3.001  -0.950  H17  ZQY  47  
ZQY  H18  H18  H  0  1  N  N  N  195.839  188.989  165.414    7.970   1.908  -0.798  H18  ZQY  48  
ZQY  H19  H19  H  0  1  N  N  N  197.042  192.489  165.624    9.196   3.655   0.501  H19  ZQY  49  
ZQY  H20  H20  H  0  1  N  N  N  196.309  191.244  164.556    7.800   4.749   0.349  H20  ZQY  50  
ZQY  H21  H21  H  0  1  N  N  N  195.360  191.932  165.917    8.458   4.364   1.957  H21  ZQY  51  
ZQY  H22  H22  H  0  1  N  N  N  193.438  185.371  180.298   -6.549   1.389   1.232  H22  ZQY  52  
ZQY  H23  H23  H  0  1  N  N  N  193.343  185.241  178.509   -6.179  -0.341   1.425  H23  ZQY  53  
#   #
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
ZQY  C18  C17  SING  N  N   1  
ZQY  C16  C17  SING  N  N   2  
ZQY  C16  C14  SING  N  N   3  
ZQY  S1   C14  SING  Y  N   4  
ZQY  S1   C11  SING  Y  N   5  
ZQY  C14  C15  DOUB  Y  N   6  
ZQY  C11  N2   DOUB  Y  N   7  
ZQY  C11  C10  SING  Y  N   8  
ZQY  C15  C10  SING  Y  N   9  
ZQY  N2   C12  SING  Y  N  10  
ZQY  C10  C9   DOUB  Y  N  11  
ZQY  C12  O1   SING  N  N  12  
ZQY  C12  N3   DOUB  Y  N  13  
ZQY  O1   C13  SING  N  N  14  
ZQY  C9   N3   SING  Y  N  15  
ZQY  C9   N1   SING  N  N  16  
ZQY  N1   C8   SING  N  N  17  
ZQY  C8   C7   SING  N  N  18  
ZQY  C7   C3   SING  N  N  19  
ZQY  C3   C2   DOUB  Y  N  20  
ZQY  C3   C4   SING  Y  N  21  
ZQY  C2   C1   SING  Y  N  22  
ZQY  C4   C5   DOUB  Y  N  23  
ZQY  C1   C6   DOUB  Y  N  24  
ZQY  C5   C6   SING  Y  N  25  
ZQY  C6   O2   SING  N  N  26  
ZQY  N7   N6   SING  Y  N  27  
ZQY  N7   C20  DOUB  Y  N  28  
ZQY  N6   N5   DOUB  Y  N  29  
ZQY  O2   C19  SING  N  N  30  
ZQY  C19  C20  SING  N  N  31  
ZQY  C20  N4   SING  Y  N  32  
ZQY  N5   N4   SING  Y  N  33  
ZQY  N1   H1   SING  N  N  34  
ZQY  C4   H2   SING  N  N  35  
ZQY  C5   H3   SING  N  N  36  
ZQY  C7   H4   SING  N  N  37  
ZQY  C7   H5   SING  N  N  38  
ZQY  C8   H6   SING  N  N  39  
ZQY  C8   H7   SING  N  N  40  
ZQY  C13  H8   SING  N  N  41  
ZQY  C13  H9   SING  N  N  42  
ZQY  C13  H10  SING  N  N  43  
ZQY  C15  H11  SING  N  N  44  
ZQY  C17  H12  SING  N  N  45  
ZQY  C17  H13  SING  N  N  46  
ZQY  C1   H14  SING  N  N  47  
ZQY  C2   H15  SING  N  N  48  
ZQY  N4   H16  SING  N  N  49  
ZQY  C16  H17  SING  N  N  50  
ZQY  C16  H18  SING  N  N  51  
ZQY  C18  H19  SING  N  N  52  
ZQY  C18  H20  SING  N  N  53  
ZQY  C18  H21  SING  N  N  54  
ZQY  C19  H22  SING  N  N  55  
ZQY  C19  H23  SING  N  N  56  
#   #
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
ZQY  SMILES            ACDLabs               12.01  "COc1nc(NCCc2ccc(OCc3nnn[NH]3)cc2)c2cc(CCC)sc2n1"  
ZQY  InChI             InChI                 1.03   "InChI=1S/C20H23N7O2S/c1-3-4-15-11-16-18(22-20(28-2)23-19(16)30-15)21-10-9-13-5-7-14(8-6-13)29-12-17-24-26-27-25-17/h5-8,11H,3-4,9-10,12H2,1-2H3,(H,21,22,23)(H,24,25,26,27)"  
ZQY  InChIKey          InChI                 1.03   ACCUSJFCOLLWHH-UHFFFAOYSA-N  
ZQY  SMILES_CANONICAL  CACTVS                3.385  "CCCc1sc2nc(OC)nc(NCCc3ccc(OCc4[nH]nnn4)cc3)c2c1"  
ZQY  SMILES            CACTVS                3.385  "CCCc1sc2nc(OC)nc(NCCc3ccc(OCc4[nH]nnn4)cc3)c2c1"  
ZQY  SMILES_CANONICAL  "OpenEye OEToolkits"  2.0.7  "CCCc1cc2c(nc(nc2s1)OC)NCCc3ccc(cc3)OCc4[nH]nnn4"  
ZQY  SMILES            "OpenEye OEToolkits"  2.0.7  "CCCc1cc2c(nc(nc2s1)OC)NCCc3ccc(cc3)OCc4[nH]nnn4"  
#   #
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
ZQY  "SYSTEMATIC NAME"  ACDLabs               12.01  "2-methoxy-6-propyl-N-(2-{4-[(1H-tetrazol-5-yl)methoxy]phenyl}ethyl)thieno[2,3-d]pyrimidin-4-amine"  
ZQY  "SYSTEMATIC NAME"  "OpenEye OEToolkits"  2.0.7  "2-methoxy-6-propyl-~{N}-[2-[4-(1~{H}-1,2,3,4-tetrazol-5-ylmethoxy)phenyl]ethyl]thieno[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
ZQY  "Create component"  2021-05-21  RCSB  
ZQY  "Initial release"   2021-07-07  RCSB  
##
