data_AVT
#

_chem_comp.id                                   AVT
_chem_comp.name                                 "2-[9-fluoranyl-5-(4-methoxyphenyl)-3-methyl-1-oxidanylidene-pyrimido[4,5-c]quinolin-2-yl]ethanoic acid"
_chem_comp.type                                 NON-POLYMER
_chem_comp.pdbx_type                            HETAIN
_chem_comp.formula                              "C21 H16 F N3 O4"
_chem_comp.mon_nstd_parent_comp_id              ?
_chem_comp.pdbx_synonyms                        ?
_chem_comp.pdbx_formal_charge                   0
_chem_comp.pdbx_initial_date                    2017-08-24
_chem_comp.pdbx_modified_date                   2019-02-27
_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                       393.368
_chem_comp.one_letter_code                      ?
_chem_comp.three_letter_code                    AVT
_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       5OUK
_chem_comp.pdbx_subcomponent_list               ?
_chem_comp.pdbx_processing_site                 EBI
#   #
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
AVT  F27  F1   F  0  1  N  N  N   5.251   -7.837  15.744  -4.034  -4.334  -0.038  F27  AVT   1  
AVT  C5   C1   C  0  1  Y  N  N   5.098   -8.541  14.591  -2.806  -3.773  -0.075  C5   AVT   2  
AVT  C3   C2   C  0  1  Y  N  N   4.349   -7.992  13.560  -2.672  -2.424   0.099  C3   AVT   3  
AVT  C6   C3   C  0  1  Y  N  N   5.660   -9.793  14.508  -1.686  -4.576  -0.283  C6   AVT   4  
AVT  C4   C4   C  0  1  Y  N  N   5.484  -10.545  13.351  -0.436  -4.039  -0.324  C4   AVT   5  
AVT  C2   C5   C  0  1  Y  N  N   4.737   -9.999  12.269  -0.260  -2.654  -0.155  C2   AVT   6  
AVT  N9   N1   N  0  1  Y  N  N   4.597  -10.783  11.170   0.965  -2.117  -0.196  N9   AVT   7  
AVT  C10  C6   C  0  1  Y  N  N   3.898  -10.338  10.130   1.195  -0.832  -0.041  C10  AVT   8  
AVT  C11  C7   C  0  1  Y  N  N   3.719  -11.418   9.093   2.585  -0.325  -0.101  C11  AVT   9  
AVT  C13  C8   C  0  1  Y  N  N   2.414  -11.844   8.785   3.634  -1.099   0.397  C13  AVT  10  
AVT  C15  C9   C  0  1  Y  N  N   2.207  -12.958   7.988   4.926  -0.625   0.340  C15  AVT  11  
AVT  C16  C10  C  0  1  Y  N  N   3.283  -13.623   7.423   5.186   0.623  -0.213  C16  AVT  12  
AVT  O28  O1   O  0  1  N  N  N   3.052  -14.726   6.609   6.460   1.090  -0.262  O28  AVT  13  
AVT  C29  C29  C  0  1  N  N  N   4.186  -15.524   6.322   7.482   0.244   0.266  C29  AVT  14  
AVT  C14  C11  C  0  1  Y  N  N   4.552  -13.197   7.763   4.144   1.396  -0.710  C14  AVT  15  
AVT  C12  C12  C  0  1  Y  N  N   4.767  -12.127   8.604   2.850   0.925  -0.661  C12  AVT  16  
AVT  C8   C13  C  0  1  Y  N  N   3.244   -9.063  10.120   0.095   0.102   0.189  C8   AVT  17  
AVT  N19  N2   N  0  1  N  N  N   2.476   -8.763   9.031   0.289   1.422   0.351  N19  AVT  18  
AVT  C20  C14  C  0  1  N  N  N   1.974   -7.563   8.959  -0.706   2.237   0.555  C20  AVT  19  
AVT  C22  C15  C  0  1  N  N  N   1.255   -7.148   7.737  -0.404   3.703   0.726  C22  AVT  20  
AVT  N18  N3   N  0  1  N  N  N   2.113   -6.650   9.946  -1.999   1.834   0.619  N18  AVT  21  
AVT  C17  C16  C  0  1  N  N  N   2.670   -6.953  11.120  -2.317   0.525   0.471  C17  AVT  22  
AVT  O21  O3   O  0  1  N  N  N   2.671   -6.067  12.124  -3.472   0.142   0.526  O21  AVT  23  
AVT  C7   C17  C  0  1  Y  N  N   3.325   -8.203  11.250  -1.214  -0.408   0.241  C7   AVT  24  
AVT  C1   C18  C  0  1  Y  N  N   4.135   -8.729  12.370  -1.403  -1.841   0.062  C1   AVT  25  
AVT  C23  C19  C  0  1  N  N  N   1.513   -5.307   9.885  -3.058   2.819   0.852  C23  AVT  26  
AVT  C24  C20  C  0  1  N  N  N   0.089   -5.262  10.285  -3.551   3.348  -0.470  C24  AVT  27  
AVT  O25  O4   O  0  1  N  N  N  -0.515   -6.334  10.464  -4.528   4.269  -0.503  O25  AVT  28  
AVT  O26  O5   O  0  1  N  N  N  -0.388   -4.089  10.411  -3.068   2.944  -1.501  O26  AVT  29  
AVT  H1   H1   H  0  1  N  N  N   3.929   -7.002  13.665  -3.546  -1.810   0.265  H1   AVT  30  
AVT  H2   H2   H  0  1  N  N  N   6.233  -10.189  15.333  -1.812  -5.641  -0.414  H2   AVT  31  
AVT  H3   H3   H  0  1  N  N  N   5.910  -11.534  13.274   0.421  -4.676  -0.487  H3   AVT  32  
AVT  H4   H4   H  0  1  N  N  N   1.567  -11.298   9.173   3.433  -2.069   0.828  H4   AVT  33  
AVT  H5   H5   H  0  1  N  N  N   1.202  -13.310   7.806   5.738  -1.223   0.725  H5   AVT  34  
AVT  H6   H6   H  0  1  N  N  N   3.890  -16.363   5.675   7.283   0.047   1.320  H6   AVT  35  
AVT  H7   H7   H  0  1  N  N  N   5.405  -13.720   7.356   4.350   2.366  -1.139  H7   AVT  36  
AVT  H8   H8   H  0  1  N  N  N   5.775  -11.851   8.875   2.041   1.527  -1.048  H8   AVT  37  
AVT  H9   H9   H  0  1  N  N  N   1.250   -7.977   7.014   0.671   3.865   0.649  H9   AVT  38  
AVT  H10  H10  H  0  1  N  N  N   0.220   -6.880   7.994  -0.914   4.273  -0.051  H10  AVT  39  
AVT  H11  H11  H  0  1  N  N  N   1.760   -6.278   7.293  -0.751   4.033   1.706  H11  AVT  40  
AVT  H12  H12  H  0  1  N  N  N   2.081   -4.644  10.555  -3.883   2.347   1.385  H12  AVT  41  
AVT  H13  H13  H  0  1  N  N  N   1.593   -4.940   8.851  -2.664   3.642   1.448  H13  AVT  42  
AVT  H14  H14  H  0  1  N  N  N  -1.413   -6.154  10.717  -4.811   4.578  -1.375  H14  AVT  43  
AVT  H15  H15  H  0  1  N  N  N   4.943  -14.914   5.808   7.494  -0.698  -0.283  H15  AVT  44  
AVT  H16  H16  H  0  1  N  N  N   4.606  -15.915   7.260   8.450   0.735   0.165  H16  AVT  45  
#   #
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
AVT  C29  O28  SING  N  N   1  
AVT  O28  C16  SING  N  N   2  
AVT  C16  C14  DOUB  Y  N   3  
AVT  C16  C15  SING  Y  N   4  
AVT  C22  C20  SING  N  N   5  
AVT  C14  C12  SING  Y  N   6  
AVT  C15  C13  DOUB  Y  N   7  
AVT  C12  C11  DOUB  Y  N   8  
AVT  C13  C11  SING  Y  N   9  
AVT  C20  N19  DOUB  N  N  10  
AVT  C20  N18  SING  N  N  11  
AVT  N19  C8   SING  N  N  12  
AVT  C11  C10  SING  N  N  13  
AVT  C23  N18  SING  N  N  14  
AVT  C23  C24  SING  N  N  15  
AVT  N18  C17  SING  N  N  16  
AVT  C8   C10  DOUB  Y  N  17  
AVT  C8   C7   SING  Y  N  18  
AVT  C10  N9   SING  Y  N  19  
AVT  C24  O26  DOUB  N  N  20  
AVT  C24  O25  SING  N  N  21  
AVT  C17  C7   SING  N  N  22  
AVT  C17  O21  DOUB  N  N  23  
AVT  N9   C2   DOUB  Y  N  24  
AVT  C7   C1   DOUB  Y  N  25  
AVT  C2   C1   SING  Y  N  26  
AVT  C2   C4   SING  Y  N  27  
AVT  C1   C3   SING  Y  N  28  
AVT  C4   C6   DOUB  Y  N  29  
AVT  C3   C5   DOUB  Y  N  30  
AVT  C6   C5   SING  Y  N  31  
AVT  C5   F27  SING  N  N  32  
AVT  C3   H1   SING  N  N  33  
AVT  C6   H2   SING  N  N  34  
AVT  C4   H3   SING  N  N  35  
AVT  C13  H4   SING  N  N  36  
AVT  C15  H5   SING  N  N  37  
AVT  C29  H6   SING  N  N  38  
AVT  C14  H7   SING  N  N  39  
AVT  C12  H8   SING  N  N  40  
AVT  C22  H9   SING  N  N  41  
AVT  C22  H10  SING  N  N  42  
AVT  C22  H11  SING  N  N  43  
AVT  C23  H12  SING  N  N  44  
AVT  C23  H13  SING  N  N  45  
AVT  O25  H14  SING  N  N  46  
AVT  C29  H15  SING  N  N  47  
AVT  C29  H16  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
AVT  InChI             InChI                 1.03   "InChI=1S/C21H16FN3O4/c1-11-23-20-18(21(28)25(11)10-17(26)27)15-9-13(22)5-8-16(15)24-19(20)12-3-6-14(29-2)7-4-12/h3-9H,10H2,1-2H3,(H,26,27)"  
AVT  InChIKey          InChI                 1.03   DFNWHBVRWCMUBN-UHFFFAOYSA-N  
AVT  SMILES_CANONICAL  CACTVS                3.385  "COc1ccc(cc1)c2nc3ccc(F)cc3c4C(=O)N(CC(O)=O)C(=Nc24)C"  
AVT  SMILES            CACTVS                3.385  "COc1ccc(cc1)c2nc3ccc(F)cc3c4C(=O)N(CC(O)=O)C(=Nc24)C"  
AVT  SMILES_CANONICAL  "OpenEye OEToolkits"  2.0.7  "CC1=Nc2c(c3cc(ccc3nc2c4ccc(cc4)OC)F)C(=O)N1CC(=O)O"  
AVT  SMILES            "OpenEye OEToolkits"  2.0.7  "CC1=Nc2c(c3cc(ccc3nc2c4ccc(cc4)OC)F)C(=O)N1CC(=O)O"  
#
_pdbx_chem_comp_identifier.comp_id          AVT
_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-[9-fluoranyl-5-(4-methoxyphenyl)-3-methyl-1-oxidanylidene-pyrimido[4,5-c]quinolin-2-yl]ethanoic acid"
#   #
loop_
_pdbx_chem_comp_audit.comp_id
_pdbx_chem_comp_audit.action_type
_pdbx_chem_comp_audit.date
_pdbx_chem_comp_audit.processing_site
AVT  "Create component"    2017-08-24  EBI   
AVT  "Initial release"     2018-05-09  RCSB  
AVT  "Other modification"  2019-02-27  EBI   
##
