data_QVY
#

_chem_comp.id                                   QVY
_chem_comp.name                                 "1,5-anhydro-2,3-dideoxy-3-[(5S)-5H-imidazo[5,1-a]isoindol-5-yl]-D-threo-pentitol"
_chem_comp.type                                 non-polymer
_chem_comp.pdbx_type                            HETAIN
_chem_comp.formula                              "C15 H16 N2 O2"
_chem_comp.mon_nstd_parent_comp_id              ?
_chem_comp.pdbx_synonyms                        ?
_chem_comp.pdbx_formal_charge                   0
_chem_comp.pdbx_initial_date                    2020-01-02
_chem_comp.pdbx_modified_date                   2020-05-01
_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                       256.300
_chem_comp.one_letter_code                      ?
_chem_comp.three_letter_code                    QVY
_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       6VBN
_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
QVY  C4   C1   C  0  1  Y  N  N  44.478  11.523  -32.284   1.368  -0.752   0.551  C4   QVY   1  
QVY  C14  C2   C  0  1  N  N  S  44.851  13.193  -30.362  -1.103  -0.768   0.247  C14  QVY   2  
QVY  C5   C3   C  0  1  Y  N  N  43.402  10.686  -32.561   2.154   0.204  -0.095  C5   QVY   3  
QVY  C6   C4   C  0  1  Y  N  N  43.597   9.512  -33.288   3.421  -0.153  -0.561  C6   QVY   4  
QVY  C7   C5   C  0  1  Y  N  N  42.195  11.250  -31.976   1.405   1.475  -0.141  C7   QVY   5  
QVY  C8   C6   C  0  1  Y  N  N  40.836  11.182  -31.787   1.461   2.770  -0.558  C8   QVY   6  
QVY  C10  C7   C  0  1  Y  N  N  41.498  12.856  -30.657  -0.459   2.500   0.393  C10  QVY   7  
QVY  C12  C8   C  0  1  N  N  S  43.989  12.762  -31.570   0.076  -0.072   0.930  C12  QVY   8  
QVY  C3   C9   C  0  1  Y  N  N  45.755  11.185  -32.719   1.836  -2.035   0.722  C3   QVY   9  
QVY  C1   C10  C  0  1  Y  N  N  44.870   9.194  -33.735   3.882  -1.440  -0.380  C1   QVY  10  
QVY  C2   C11  C  0  1  Y  N  N  45.944  10.020  -33.445   3.094  -2.381   0.258  C2   QVY  11  
QVY  N9   N1   N  0  1  Y  N  N  40.408  12.196  -30.961   0.310   3.361  -0.216  N9   QVY  12  
QVY  N11  N2   N  0  1  Y  N  N  42.623  12.344  -31.228   0.181   1.313   0.462  N11  QVY  13  
QVY  C16  C12  C  0  1  N  N  N  44.831  12.136  -29.251  -1.006  -0.571  -1.269  C16  QVY  14  
QVY  C17  C13  C  0  1  N  N  N  45.589  12.625  -28.045  -2.230  -1.202  -1.937  C17  QVY  15  
QVY  O18  O1   O  0  1  N  N  N  45.054  13.857  -27.568  -3.419  -0.613  -1.405  O18  QVY  16  
QVY  C19  C14  C  0  1  N  N  N  45.231  14.884  -28.549  -3.587  -0.807   0.001  C19  QVY  17  
QVY  C20  C15  C  0  1  N  N  S  44.426  14.549  -29.790  -2.417  -0.159   0.747  C20  QVY  18  
QVY  O22  O2   O  0  1  N  N  N  44.631  15.576  -30.761  -2.552  -0.401   2.149  O22  QVY  19  
QVY  H15  H1   H  0  1  N  N  N  45.889  13.289  -30.713  -1.083  -1.833   0.479  H15  QVY  20  
QVY  H1   H2   H  0  1  N  N  N  42.765   8.857  -33.501   4.038   0.578  -1.063  H1   QVY  21  
QVY  H2   H3   H  0  1  N  N  N  40.192  10.435  -32.227   2.287   3.237  -1.074  H2   QVY  22  
QVY  H3   H4   H  0  1  N  N  N  41.504  13.724  -30.014  -1.447   2.703   0.780  H3   QVY  23  
QVY  H13  H5   H  0  1  N  N  N  43.950  13.596  -32.287  -0.054  -0.092   2.012  H13  QVY  24  
QVY  H4   H6   H  0  1  N  N  N  46.594  11.826  -32.492   1.222  -2.772   1.219  H4   QVY  25  
QVY  H5   H7   H  0  1  N  N  N  45.026   8.296  -34.314   4.863  -1.716  -0.740  H5   QVY  26  
QVY  H6   H8   H  0  1  N  N  N  46.934   9.754  -33.787   3.461  -3.387   0.397  H6   QVY  27  
QVY  H7   H9   H  0  1  N  N  N  43.789  11.931  -28.965  -0.976   0.495  -1.496  H7   QVY  28  
QVY  H8   H10  H  0  1  N  N  N  45.298  11.212  -29.622  -0.101  -1.049  -1.641  H8   QVY  29  
QVY  H9   H11  H  0  1  N  N  N  45.520  11.871  -27.247  -2.188  -1.028  -3.012  H9   QVY  30  
QVY  H10  H12  H  0  1  N  N  N  46.644  12.774  -28.319  -2.238  -2.275  -1.742  H10  QVY  31  
QVY  H11  H13  H  0  1  N  N  N  46.296  14.958  -28.813  -4.521  -0.347   0.322  H11  QVY  32  
QVY  H12  H14  H  0  1  N  N  N  44.887  15.845  -28.139  -3.612  -1.874   0.221  H12  QVY  33  
QVY  H21  H15  H  0  1  N  N  N  43.362  14.496  -29.518  -2.415   0.915   0.560  H21  QVY  34  
QVY  H14  H16  H  0  1  N  N  N  44.365  16.413  -30.398  -3.364  -0.042   2.534  H14  QVY  35  
#   #
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
QVY  C1   C2   DOUB  Y  N   1  
QVY  C1   C6   SING  Y  N   2  
QVY  C2   C3   SING  Y  N   3  
QVY  C6   C5   DOUB  Y  N   4  
QVY  C3   C4   DOUB  Y  N   5  
QVY  C5   C4   SING  Y  N   6  
QVY  C5   C7   SING  N  N   7  
QVY  C4   C12  SING  N  N   8  
QVY  C7   C8   DOUB  Y  N   9  
QVY  C7   N11  SING  Y  N  10  
QVY  C8   N9   SING  Y  N  11  
QVY  C12  N11  SING  N  N  12  
QVY  C12  C14  SING  N  N  13  
QVY  N11  C10  SING  Y  N  14  
QVY  N9   C10  DOUB  Y  N  15  
QVY  O22  C20  SING  N  N  16  
QVY  C14  C20  SING  N  N  17  
QVY  C14  C16  SING  N  N  18  
QVY  C20  C19  SING  N  N  19  
QVY  C16  C17  SING  N  N  20  
QVY  C19  O18  SING  N  N  21  
QVY  C17  O18  SING  N  N  22  
QVY  C14  H15  SING  N  N  23  
QVY  C6   H1   SING  N  N  24  
QVY  C8   H2   SING  N  N  25  
QVY  C10  H3   SING  N  N  26  
QVY  C12  H13  SING  N  N  27  
QVY  C3   H4   SING  N  N  28  
QVY  C1   H5   SING  N  N  29  
QVY  C2   H6   SING  N  N  30  
QVY  C16  H7   SING  N  N  31  
QVY  C16  H8   SING  N  N  32  
QVY  C17  H9   SING  N  N  33  
QVY  C17  H10  SING  N  N  34  
QVY  C19  H11  SING  N  N  35  
QVY  C19  H12  SING  N  N  36  
QVY  C20  H21  SING  N  N  37  
QVY  O22  H14  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
QVY  SMILES            ACDLabs               12.01  "c23C(C1C(COCC1)O)n4c(c2cccc3)cnc4"  
QVY  InChI             InChI                 1.03   "InChI=1S/C15H16N2O2/c18-14-8-19-6-5-12(14)15-11-4-2-1-3-10(11)13-7-16-9-17(13)15/h1-4,7,9,12,14-15,18H,5-6,8H2/t12-,14-,15-/m1/s1"  
QVY  InChIKey          InChI                 1.03   WENBZVXOQQBSHR-BPLDGKMQSA-N  
QVY  SMILES_CANONICAL  CACTVS                3.385  O[C@@H]1COCC[C@H]1[C@@H]2n3cncc3c4ccccc24  
QVY  SMILES            CACTVS                3.385  O[CH]1COCC[CH]1[CH]2n3cncc3c4ccccc24  
QVY  SMILES_CANONICAL  "OpenEye OEToolkits"  2.0.7  "c1ccc2c(c1)-c3cncn3[C@H]2[C@@H]4CCOC[C@H]4O"  
QVY  SMILES            "OpenEye OEToolkits"  2.0.7  "c1ccc2c(c1)-c3cncn3C2C4CCOCC4O"  
#   #
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
QVY  "SYSTEMATIC NAME"  ACDLabs               12.01  "1,5-anhydro-2,3-dideoxy-3-[(5S)-5H-imidazo[5,1-a]isoindol-5-yl]-D-threo-pentitol"  
QVY  "SYSTEMATIC NAME"  "OpenEye OEToolkits"  2.0.7  "(3~{S},4~{S})-4-[(5~{S})-5~{H}-imidazo[1,5-b]isoindol-5-yl]oxan-3-ol"  
#   #
loop_
_pdbx_chem_comp_audit.comp_id
_pdbx_chem_comp_audit.action_type
_pdbx_chem_comp_audit.date
_pdbx_chem_comp_audit.processing_site
QVY  "Create component"  2020-01-02  RCSB  
QVY  "Initial release"   2020-05-06  RCSB  
##
