data_SAQ
#

_chem_comp.id                                   SAQ
_chem_comp.name                                 "2-[(thiophen-2-ylmethyl)amino]-1,7-dihydro-8H-imidazo[4,5-g]quinazolin-8-one"
_chem_comp.type                                 NON-POLYMER
_chem_comp.pdbx_type                            HETAIN
_chem_comp.formula                              "C14 H11 N5 O S"
_chem_comp.mon_nstd_parent_comp_id              ?
_chem_comp.pdbx_synonyms                        "2-[(2-Thienylmethyl)amino]-1,7-dihydro-8H-imidazo[4,5-g]quinazolin-8-one"
_chem_comp.pdbx_formal_charge                   0
_chem_comp.pdbx_initial_date                    2009-03-04
_chem_comp.pdbx_modified_date                   2021-03-13
_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                       297.335
_chem_comp.one_letter_code                      ?
_chem_comp.three_letter_code                    SAQ
_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       3GEV
_chem_comp.pdbx_subcomponent_list               ?
_chem_comp.pdbx_processing_site                 PDBJ
#   #
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
SAQ  N1    N1    N  0  1  N  N  N  17.506  17.159  23.799   6.049  -0.415   0.061  N1    SAQ   1  
SAQ  N3    N3    N  0  1  N  N  N  15.993  16.750  22.037   4.880   1.612   0.071  N3    SAQ   2  
SAQ  C4    C4    C  0  1  Y  N  N  16.980  17.053  21.087   3.674   0.987   0.028  C4    SAQ   3  
SAQ  C5    C5    C  0  1  Y  N  N  18.257  17.438  21.499   3.637  -0.429  -0.002  C5    SAQ   4  
SAQ  C6    C6    C  0  1  N  N  N  18.557  17.440  22.945   4.916  -1.152   0.017  C6    SAQ   5  
SAQ  C7    C7    C  0  1  Y  N  N  19.282  17.732  20.572   2.418  -1.102  -0.045  C7    SAQ   6  
SAQ  C8    C8    C  0  1  Y  N  N  18.895  17.678  19.227   1.243  -0.380  -0.060  C8    SAQ   7  
SAQ  C10   C10   C  0  1  Y  N  N  16.625  16.976  19.722   2.487   1.708   0.012  C10   SAQ   8  
SAQ  N12   N12   N  0  1  Y  N  N  19.597  17.869  18.065  -0.098  -0.738  -0.102  N12   SAQ   9  
SAQ  C13   C13   C  0  1  Y  N  N  18.733  17.732  17.010  -0.825   0.417  -0.097  C13   SAQ  10  
SAQ  C2    C2    C  0  1  N  N  N  16.242  16.904  23.364   5.992   0.944   0.086  C2    SAQ  11  
SAQ  C9    C9    C  0  1  Y  N  N  17.629  17.297  18.788   1.269   1.031  -0.032  C9    SAQ  12  
SAQ  N14   N14   N  0  1  Y  N  N  17.542  17.377  17.423  -0.021   1.453  -0.056  N14   SAQ  13  
SAQ  N15   N15   N  0  1  N  N  N  19.249  17.923  15.761  -2.199   0.486  -0.131  N15   SAQ  14  
SAQ  O16   O16   O  0  1  N  N  N  19.616  17.812  23.445   4.954  -2.369  -0.006  O16   SAQ  15  
SAQ  C25   C25   C  0  1  N  N  N  18.482  17.835  14.542  -2.993  -0.745  -0.176  C25   SAQ  16  
SAQ  C11   C11   C  0  1  Y  N  N  18.083  19.323  14.542  -4.459  -0.396  -0.207  C11   SAQ  17  
SAQ  S1    S1    S  0  1  Y  N  N  16.750  18.552  14.542  -5.482  -0.190   1.209  S1    SAQ  18  
SAQ  C12   C12   C  0  1  Y  N  N  15.416  19.323  14.542  -6.870   0.167   0.190  C12   SAQ  19  
SAQ  C131  C131  C  0  0  Y  N  N  15.416  20.862  14.542  -6.509   0.114  -1.093  C131  SAQ  20  
SAQ  C14   C14   C  0  1  Y  N  N  18.083  20.862  14.542  -5.177  -0.192  -1.312  C14   SAQ  21  
SAQ  HN1   HN1   H  0  1  N  N  N  17.683  17.142  24.783   6.911  -0.860   0.078  HN1   SAQ  22  
SAQ  H7    H7    H  0  1  N  N  N  20.288  17.980  20.877   2.393  -2.182  -0.068  H7    SAQ  23  
SAQ  H10   H10   H  0  1  N  N  N  15.633  16.685  19.410   2.507   2.788   0.034  H10   SAQ  24  
SAQ  HN12  HN12  H  0  0  N  N  N  20.574  18.074  17.999  -0.452  -1.640  -0.128  HN12  SAQ  25  
SAQ  H2    H2    H  0  1  N  N  N  15.434  16.824  24.076   6.920   1.495   0.120  H2    SAQ  26  
SAQ  HN15  HN15  H  0  0  N  N  N  19.605  18.857  15.772  -2.642   1.349  -0.125  HN15  SAQ  27  
SAQ  H25   H25   H  0  1  N  N  N  19.053  17.511  13.660  -2.735  -1.311  -1.071  H25   SAQ  28  
SAQ  H25A  H25A  H  0  0  N  N  N  17.675  17.089  14.498  -2.781  -1.347   0.708  H25A  SAQ  29  
SAQ  H9    H9    H  0  1  N  N  N  14.481  18.783  14.542  -7.864   0.393   0.549  H9    SAQ  30  
SAQ  H101  H101  H  0  0  N  N  N  14.652  21.626  14.542  -7.203   0.300  -1.899  H101  SAQ  31  
SAQ  H11   H11   H  0  1  N  N  N  18.847  21.626  14.542  -4.754  -0.266  -2.302  H11   SAQ  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
SAQ  N1    C6    SING  N  N   1  
SAQ  N1    C2    SING  N  N   2  
SAQ  N3    C4    SING  N  N   3  
SAQ  N3    C2    DOUB  N  N   4  
SAQ  C4    C5    DOUB  Y  N   5  
SAQ  C4    C10   SING  Y  N   6  
SAQ  C5    C6    SING  N  N   7  
SAQ  C5    C7    SING  Y  N   8  
SAQ  C6    O16   DOUB  N  N   9  
SAQ  C7    C8    DOUB  Y  N  10  
SAQ  C8    N12   SING  Y  N  11  
SAQ  C8    C9    SING  Y  N  12  
SAQ  C10   C9    DOUB  Y  N  13  
SAQ  N12   C13   SING  Y  N  14  
SAQ  C13   N14   DOUB  Y  N  15  
SAQ  C13   N15   SING  N  N  16  
SAQ  C9    N14   SING  Y  N  17  
SAQ  N15   C25   SING  N  N  18  
SAQ  C25   C11   SING  N  N  19  
SAQ  C14   C11   DOUB  Y  N  20  
SAQ  S1    C11   SING  Y  N  21  
SAQ  S1    C12   SING  Y  N  22  
SAQ  C12   C131  DOUB  Y  N  23  
SAQ  C131  C14   SING  Y  N  24  
SAQ  N1    HN1   SING  N  N  25  
SAQ  C7    H7    SING  N  N  26  
SAQ  C10   H10   SING  N  N  27  
SAQ  N12   HN12  SING  N  N  28  
SAQ  C2    H2    SING  N  N  29  
SAQ  N15   HN15  SING  N  N  30  
SAQ  C25   H25   SING  N  N  31  
SAQ  C25   H25A  SING  N  N  32  
SAQ  C12   H9    SING  N  N  33  
SAQ  C131  H101  SING  N  N  34  
SAQ  C14   H11   SING  N  N  35  
#   #
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
SAQ  SMILES            ACDLabs               10.04  "O=C1c2cc3nc(nc3cc2N=CN1)NCc4sccc4"  
SAQ  SMILES_CANONICAL  CACTVS                3.341  "O=C1NC=Nc2cc3nc(NCc4sccc4)[nH]c3cc12"  
SAQ  SMILES            CACTVS                3.341  "O=C1NC=Nc2cc3nc(NCc4sccc4)[nH]c3cc12"  
SAQ  SMILES_CANONICAL  "OpenEye OEToolkits"  1.5.0  "c1cc(sc1)CNc2[nH]c3cc4c(cc3n2)N=CNC4=O"  
SAQ  SMILES            "OpenEye OEToolkits"  1.5.0  "c1cc(sc1)CNc2[nH]c3cc4c(cc3n2)N=CNC4=O"  
SAQ  InChI             InChI                 1.03   "InChI=1S/C14H11N5OS/c20-13-9-4-11-12(5-10(9)16-7-17-13)19-14(18-11)15-6-8-2-1-3-21-8/h1-5,7H,6H2,(H2,15,18,19)(H,16,17,20)"  
SAQ  InChIKey          InChI                 1.03   FVWYYSMTACIDCC-UHFFFAOYSA-N  
#   #
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
SAQ  "SYSTEMATIC NAME"  ACDLabs               10.04  "2-[(thiophen-2-ylmethyl)amino]-1,7-dihydro-8H-imidazo[4,5-g]quinazolin-8-one"  
SAQ  "SYSTEMATIC NAME"  "OpenEye OEToolkits"  1.5.0  "2-(thiophen-2-ylmethylamino)-1,7-dihydropyrimido[6,5-f]benzimidazol-8-one"  
#   #
loop_
_pdbx_chem_comp_audit.comp_id
_pdbx_chem_comp_audit.action_type
_pdbx_chem_comp_audit.date
_pdbx_chem_comp_audit.processing_site
SAQ  "Create component"      2009-03-04  PDBJ  
SAQ  "Modify aromatic_flag"  2011-06-04  RCSB  
SAQ  "Modify descriptor"     2011-06-04  RCSB  
SAQ  "Modify synonyms"       2021-03-13  RCSB  
#
_pdbx_chem_comp_synonyms.ordinal     1
_pdbx_chem_comp_synonyms.comp_id     SAQ
_pdbx_chem_comp_synonyms.name        "2-[(2-Thienylmethyl)amino]-1,7-dihydro-8H-imidazo[4,5-g]quinazolin-8-one"
_pdbx_chem_comp_synonyms.provenance  PDB
_pdbx_chem_comp_synonyms.type        ?
##
