data_FQL
#

_chem_comp.id                                   FQL
_chem_comp.name                                 "(2S,3R)-N-[(E)-4-[6,7-bis(chloranyl)-4-oxidanylidene-quinazolin-3-yl]but-2-enyl]-2-(methylamino)-3-oxidanyl-butanamide"
_chem_comp.type                                 non-polymer
_chem_comp.pdbx_type                            HETAIN
_chem_comp.formula                              "C17 H20 Cl2 N4 O3"
_chem_comp.mon_nstd_parent_comp_id              ?
_chem_comp.pdbx_synonyms                        ?
_chem_comp.pdbx_formal_charge                   0
_chem_comp.pdbx_initial_date                    2020-06-15
_chem_comp.pdbx_modified_date                   2020-10-02
_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                       399.272
_chem_comp.one_letter_code                      ?
_chem_comp.three_letter_code                    FQL
_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       7CBG
_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
FQL  C1   C1   C   0  1  Y  N  N  -1.218  -12.100  45.566  -4.207  -1.195  -0.547  C1    FQL   1  
FQL  C2   C2   C   0  1  Y  N  N  -2.505  -11.644  45.832  -4.927  -0.694   0.533  C2    FQL   2  
FQL  C3   C3   C   0  1  Y  N  N  -2.760  -10.882  46.960  -4.557   0.487   1.140  C3    FQL   3  
FQL  C4   C4   C   0  1  Y  N  N  -1.716  -10.568  47.835  -3.448   1.189   0.667  C4    FQL   4  
FQL  C5   C5   C   0  1  Y  N  N  -0.426  -11.038  47.565  -2.718   0.678  -0.429  C5    FQL   5  
FQL  C6   C6   C   0  1  Y  N  N  -0.186  -11.823  46.441  -3.107  -0.518  -1.030  C6    FQL   6  
FQL  N7   N1   N   0  1  N  N  N  -2.008   -9.808  48.970  -3.049   2.355   1.236  N7    FQL   7  
FQL  C8   C7   C   0  1  N  N  N  -1.026   -9.564  49.762  -2.017   3.009   0.797  C8    FQL   8  
FQL  N9   N2   N   0  1  N  N  N   0.275   -9.967  49.595  -1.259   2.591  -0.251  N9    FQL   9  
FQL  C10  C8   C   0  1  N  N  N   0.670  -10.717  48.492  -1.555   1.442  -0.901  C10   FQL  10  
FQL  CL1  CL1  CL  0  0  N  N  N  -0.871  -13.011  44.133  -4.692  -2.689  -1.286  CL11  FQL  11  
FQL  CL2  CL2  CL  0  0  N  N  N  -3.833  -12.078  44.805  -6.308  -1.566   1.122  CL12  FQL  12  
FQL  O13  O1   O   0  1  N  N  N   1.834  -11.042  48.332  -0.884   1.056  -1.841  O13   FQL  13  
FQL  C14  C9   C   0  1  N  N  N   1.289   -9.622  50.607  -0.110   3.392  -0.680  C14   FQL  14  
FQL  C15  C10  C   0  1  N  N  N   2.115   -8.454  50.188   1.121   2.946   0.067  C15   FQL  15  
FQL  C16  C11  C   0  1  N  N  N   2.109   -7.277  50.788   2.191   2.579  -0.595  C16   FQL  16  
FQL  C17  C12  C   0  1  N  N  N   2.927   -6.081  50.403   3.421   2.132   0.152  C17   FQL  17  
FQL  N18  N3   N   0  1  N  N  N   4.008   -6.381  49.471   3.817   0.800  -0.312  N18   FQL  18  
FQL  C19  C13  C   0  1  N  N  N   3.942   -6.086  48.171   4.898   0.195   0.219  C19   FQL  19  
FQL  O20  O2   O   0  1  N  N  N   2.894   -5.781  47.605   5.544   0.754   1.080  O20   FQL  20  
FQL  C21  C14  C   0  1  N  N  S   5.255   -6.147  47.392   5.305  -1.175  -0.258  C21   FQL  21  
FQL  N22  N4   N   0  1  N  N  N   5.400   -7.382  46.596   6.746  -1.362  -0.041  N22   FQL  22  
FQL  C23  C15  C   0  1  N  N  R   5.443   -4.884  46.540   4.530  -2.238   0.523  C23   FQL  23  
FQL  O24  O3   O   0  1  N  N  N   6.399   -5.139  45.509   4.834  -2.123   1.914  O24   FQL  24  
FQL  C25  C16  C   0  1  N  N  N   5.887   -3.695  47.365   4.930  -3.629   0.026  C25   FQL  25  
FQL  C26  C17  C   0  1  N  N  N   4.316   -8.276  46.182   7.525  -0.757  -1.129  C26   FQL  26  
FQL  H1   H1   H   0  1  N  N  N  -3.761  -10.532  47.163  -5.124   0.867   1.977  H1    FQL  27  
FQL  H2   H2   H   0  1  N  N  N   0.803  -12.214  46.254  -2.551  -0.911  -1.868  H2    FQL  28  
FQL  H3   H3   H   0  1  N  N  N  -1.246   -8.985  50.646  -1.747   3.931   1.288  H3    FQL  29  
FQL  H4   H4   H   0  1  N  N  N   0.781   -9.378  51.551   0.046   3.260  -1.750  H4    FQL  30  
FQL  H5   H5   H   0  1  N  N  N   1.949  -10.489  50.759  -0.301   4.444  -0.468  H5    FQL  31  
FQL  H6   H6   H   0  1  N  N  N   2.764   -8.579  49.334   1.121   2.928   1.146  H6    FQL  32  
FQL  H7   H7   H   0  1  N  N  N   1.452   -7.166  51.638   2.191   2.596  -1.674  H7    FQL  33  
FQL  H8   H8   H   0  1  N  N  N   3.366   -5.653  51.316   4.233   2.836  -0.031  H8    FQL  34  
FQL  H9   H9   H   0  1  N  N  N   2.261   -5.342  49.935   3.205   2.096   1.220  H9    FQL  35  
FQL  H10  H10  H   0  1  N  N  N   4.833   -6.826  49.820   3.300   0.353  -1.001  H10   FQL  36  
FQL  H11  H11  H   0  1  N  N  N   6.063   -6.144  48.138   5.083  -1.271  -1.321  H11   FQL  37  
FQL  H12  H12  H   0  1  N  N  N   6.028   -7.958  47.119   6.972  -2.339   0.066  H12   FQL  38  
FQL  H14  H14  H   0  1  N  N  N   4.473   -4.639  46.082   3.460  -2.092   0.371  H14   FQL  39  
FQL  H15  H15  H   0  1  N  N  N   6.118   -5.885  44.993   4.376  -2.767   2.471  H15   FQL  40  
FQL  H16  H16  H   0  1  N  N  N   5.149   -3.502  48.157   5.970  -3.823   0.290  H16   FQL  41  
FQL  H17  H17  H   0  1  N  N  N   6.865   -3.909  47.820   4.291  -4.379   0.492  H17   FQL  42  
FQL  H18  H18  H   0  1  N  N  N   5.970   -2.810  46.717   4.815  -3.675  -1.056  H18   FQL  43  
FQL  H19  H19  H   0  1  N  N  N   4.731   -9.112  45.600   7.251   0.293  -1.233  H19   FQL  44  
FQL  H20  H20  H   0  1  N  N  N   3.804   -8.668  47.073   8.589  -0.833  -0.901  H20   FQL  45  
FQL  H21  H21  H   0  1  N  N  N   3.598   -7.719  45.562   7.315  -1.281  -2.062  H21   FQL  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
FQL  CL1  C1   SING  N  N   1  
FQL  CL2  C2   SING  N  N   2  
FQL  O24  C23  SING  N  N   3  
FQL  C1   C2   DOUB  Y  N   4  
FQL  C1   C6   SING  Y  N   5  
FQL  C2   C3   SING  Y  N   6  
FQL  C26  N22  SING  N  N   7  
FQL  C6   C5   DOUB  Y  N   8  
FQL  C23  C25  SING  N  N   9  
FQL  C23  C21  SING  N  N  10  
FQL  N22  C21  SING  N  N  11  
FQL  C3   C4   DOUB  Y  N  12  
FQL  C21  C19  SING  N  N  13  
FQL  C5   C4   SING  Y  N  14  
FQL  C5   C10  SING  N  N  15  
FQL  O20  C19  DOUB  N  N  16  
FQL  C4   N7   SING  N  N  17  
FQL  C19  N18  SING  N  N  18  
FQL  O13  C10  DOUB  N  N  19  
FQL  C10  N9   SING  N  N  20  
FQL  N7   C8   DOUB  N  N  21  
FQL  N18  C17  SING  N  N  22  
FQL  N9   C8   SING  N  N  23  
FQL  N9   C14  SING  N  N  24  
FQL  C15  C14  SING  N  N  25  
FQL  C15  C16  DOUB  N  E  26  
FQL  C17  C16  SING  N  N  27  
FQL  C3   H1   SING  N  N  28  
FQL  C6   H2   SING  N  N  29  
FQL  C8   H3   SING  N  N  30  
FQL  C14  H4   SING  N  N  31  
FQL  C14  H5   SING  N  N  32  
FQL  C15  H6   SING  N  N  33  
FQL  C16  H7   SING  N  N  34  
FQL  C17  H8   SING  N  N  35  
FQL  C17  H9   SING  N  N  36  
FQL  N18  H10  SING  N  N  37  
FQL  C21  H11  SING  N  N  38  
FQL  N22  H12  SING  N  N  39  
FQL  C23  H14  SING  N  N  40  
FQL  O24  H15  SING  N  N  41  
FQL  C25  H16  SING  N  N  42  
FQL  C25  H17  SING  N  N  43  
FQL  C25  H18  SING  N  N  44  
FQL  C26  H19  SING  N  N  45  
FQL  C26  H20  SING  N  N  46  
FQL  C26  H21  SING  N  N  47  
#   #
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
FQL  InChI             InChI                 1.03   "InChI=1S/C17H20Cl2N4O3/c1-10(24)15(20-2)16(25)21-5-3-4-6-23-9-22-14-8-13(19)12(18)7-11(14)17(23)26/h3-4,7-10,15,20,24H,5-6H2,1-2H3,(H,21,25)/b4-3+/t10-,15+/m1/s1"  
FQL  InChIKey          InChI                 1.03   JMUJNICGYNVYJM-BXFHZFJXSA-N  
FQL  SMILES_CANONICAL  CACTVS                3.385  "CN[C@@H]([C@@H](C)O)C(=O)NC/C=C/CN1C=Nc2cc(Cl)c(Cl)cc2C1=O"  
FQL  SMILES            CACTVS                3.385  "CN[CH]([CH](C)O)C(=O)NCC=CCN1C=Nc2cc(Cl)c(Cl)cc2C1=O"  
FQL  SMILES_CANONICAL  "OpenEye OEToolkits"  2.0.7  "C[C@H]([C@@H](C(=O)NC/C=C/CN1C=Nc2cc(c(cc2C1=O)Cl)Cl)NC)O"  
FQL  SMILES            "OpenEye OEToolkits"  2.0.7  "CC(C(C(=O)NCC=CCN1C=Nc2cc(c(cc2C1=O)Cl)Cl)NC)O"  
#
_pdbx_chem_comp_identifier.comp_id          FQL
_pdbx_chem_comp_identifier.type             "SYSTEMATIC NAME"
_pdbx_chem_comp_identifier.program          "OpenEye OEToolkits"
_pdbx_chem_comp_identifier.program_version  2.0.7
_pdbx_chem_comp_identifier.identifier       "(2~{S},3~{R})-~{N}-[(~{E})-4-[6,7-bis(chloranyl)-4-oxidanylidene-quinazolin-3-yl]but-2-enyl]-2-(methylamino)-3-oxidanyl-butanamide"
#   #
loop_
_pdbx_chem_comp_audit.comp_id
_pdbx_chem_comp_audit.action_type
_pdbx_chem_comp_audit.date
_pdbx_chem_comp_audit.processing_site
FQL  "Create component"  2020-06-15  PDBJ  
FQL  "Initial release"   2020-10-07  RCSB  
##
