data_VPS
#

_chem_comp.id                                   VPS
_chem_comp.name                                 "3-({4-amino-6-[(4-cyanophenyl)amino]-1,3,5-triazin-2-yl}oxy)benzoic acid"
_chem_comp.type                                 non-polymer
_chem_comp.pdbx_type                            HETAIN
_chem_comp.formula                              "C17 H12 N6 O3"
_chem_comp.mon_nstd_parent_comp_id              ?
_chem_comp.pdbx_synonyms                        ?
_chem_comp.pdbx_formal_charge                   0
_chem_comp.pdbx_initial_date                    2020-09-01
_chem_comp.pdbx_modified_date                   2021-07-09
_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                       348.316
_chem_comp.one_letter_code                      ?
_chem_comp.three_letter_code                    VPS
_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       7JYO
_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
VPS  C10  C1   C  0  1  Y  N  N   -8.289  16.901  18.620  -0.319  -0.522  -1.106  C10  VPS   1  
VPS  N12  N1   N  0  1  Y  N  N   -7.923  15.734  19.115   0.844   0.038  -0.788  N12  VPS   2  
VPS  C13  C2   C  0  1  Y  N  N   -8.786  14.962  19.741   0.882   1.043   0.078  C13  VPS   3  
VPS  C15  C3   C  0  1  Y  N  N   -9.132  13.032  21.078   3.200   1.060  -0.106  C15  VPS   4  
VPS  C17  C4   C  0  1  Y  N  N   -9.496  12.138  23.278   4.713   0.746  -1.946  C17  VPS   5  
VPS  C20  C5   C  0  1  N  N  N  -12.450  11.153  21.141   6.024  -1.151   1.018  C20  VPS   6  
VPS  C26  C6   C  0  1  Y  N  N  -13.855  14.646  21.517  -6.139   0.827   0.226  C26  VPS   7  
VPS  C02  C7   C  0  1  N  N  N  -16.362  14.318  21.600  -7.411  -1.245  -0.090  C02  VPS   8  
VPS  C03  C8   C  0  1  Y  N  N  -15.114  15.001  21.050  -6.173  -0.569   0.159  C03  VPS   9  
VPS  C04  C9   C  0  1  Y  N  N  -15.260  15.981  20.082  -4.997  -1.303   0.335  C04  VPS  10  
VPS  C05  C10  C  0  1  Y  N  N  -14.149  16.619  19.581  -3.809  -0.650   0.573  C05  VPS  11  
VPS  C06  C11  C  0  1  Y  N  N  -12.884  16.274  20.038  -3.778   0.740   0.640  C06  VPS  12  
VPS  C08  C12  C  0  1  Y  N  N  -10.407  16.521  19.369  -1.405   0.932   0.310  C08  VPS  13  
VPS  C16  C13  C  0  1  Y  N  N   -8.716  12.854  22.386   3.558   1.300  -1.426  C16  VPS  14  
VPS  C18  C14  C  0  1  Y  N  N  -10.691  11.593  22.849   5.517  -0.051  -1.158  C18  VPS  15  
VPS  C19  C15  C  0  1  Y  N  N  -11.108  11.764  21.542   5.166  -0.298   0.171  C19  VPS  16  
VPS  C23  C16  C  0  1  Y  N  N  -10.333  12.487  20.646   4.000   0.262   0.695  C23  VPS  17  
VPS  C25  C17  C  0  1  Y  N  N  -12.737  15.286  21.006  -4.946   1.474   0.459  C25  VPS  18  
VPS  N01  N2   N  0  1  N  N  N  -17.287  13.809  22.002  -8.393  -1.781  -0.288  N01  VPS  19  
VPS  N07  N3   N  0  1  N  N  N  -11.756  16.995  19.470  -2.573   1.398   0.881  N07  VPS  20  
VPS  N09  N4   N  0  1  Y  N  N   -9.537  17.299  18.746  -1.444  -0.075  -0.557  N09  VPS  21  
VPS  N11  N5   N  0  1  N  N  N   -7.298  17.708  17.950  -0.359  -1.564  -2.011  N11  VPS  22  
VPS  N24  N6   N  0  1  Y  N  N  -10.038  15.357  19.864  -0.241   1.490   0.627  N24  VPS  23  
VPS  O14  O1   O  0  1  N  N  N   -8.293  13.743  20.220   2.067   1.612   0.402  O14  VPS  24  
VPS  O21  O2   O  0  1  N  N  N  -12.777  10.988  19.934   5.716  -1.365   2.174  O21  VPS  25  
VPS  O22  O3   O  0  1  N  N  N  -13.247  10.832  22.060   7.148  -1.692   0.509  O22  VPS  26  
VPS  H1   H1   H  0  1  N  N  N   -9.173  12.007  24.300   4.986   0.937  -2.974  H1   VPS  27  
VPS  H2   H2   H  0  1  N  N  N  -13.748  13.879  22.270  -7.046   1.397   0.090  H2   VPS  28  
VPS  H3   H3   H  0  1  N  N  N  -16.244  16.244  19.722  -5.020  -2.382   0.284  H3   VPS  29  
VPS  H4   H4   H  0  1  N  N  N  -14.261  17.389  18.832  -2.900  -1.217   0.714  H4   VPS  30  
VPS  H5   H5   H  0  1  N  N  N   -7.777  13.276  22.713   2.932   1.923  -2.048  H5   VPS  31  
VPS  H6   H6   H  0  1  N  N  N  -11.303  11.030  23.539   6.418  -0.482  -1.568  H6   VPS  32  
VPS  H7   H7   H  0  1  N  N  N  -10.660  12.624  19.626   3.723   0.075   1.722  H7   VPS  33  
VPS  H8   H8   H  0  1  N  N  N  -11.752  15.018  21.359  -4.919   2.552   0.511  H8   VPS  34  
VPS  H9   H9   H  0  1  N  N  N  -11.940  17.912  19.115  -2.555   2.183   1.451  H9   VPS  35  
VPS  H10  H10  H  0  1  N  N  N   -7.719  18.557  17.630  -1.209  -1.969  -2.246  H10  VPS  36  
VPS  H11  H11  H  0  1  N  N  N   -6.557  17.923  18.587   0.461  -1.890  -2.411  H11  VPS  37  
VPS  H12  H12  H  0  1  N  N  N  -14.045  10.483  21.680   7.678  -2.243   1.102  H12  VPS  38  
#   #
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
VPS  N11  C10  SING  N  N   1  
VPS  C10  N09  DOUB  Y  N   2  
VPS  C10  N12  SING  Y  N   3  
VPS  N09  C08  SING  Y  N   4  
VPS  N12  C13  DOUB  Y  N   5  
VPS  C08  N07  SING  N  N   6  
VPS  C08  N24  DOUB  Y  N   7  
VPS  N07  C06  SING  N  N   8  
VPS  C05  C06  DOUB  Y  N   9  
VPS  C05  C04  SING  Y  N  10  
VPS  C13  N24  SING  Y  N  11  
VPS  C13  O14  SING  N  N  12  
VPS  O21  C20  DOUB  N  N  13  
VPS  C06  C25  SING  Y  N  14  
VPS  C04  C03  DOUB  Y  N  15  
VPS  O14  C15  SING  N  N  16  
VPS  C23  C15  DOUB  Y  N  17  
VPS  C23  C19  SING  Y  N  18  
VPS  C25  C26  DOUB  Y  N  19  
VPS  C03  C26  SING  Y  N  20  
VPS  C03  C02  SING  N  N  21  
VPS  C15  C16  SING  Y  N  22  
VPS  C20  C19  SING  N  N  23  
VPS  C20  O22  SING  N  N  24  
VPS  C19  C18  DOUB  Y  N  25  
VPS  C02  N01  TRIP  N  N  26  
VPS  C16  C17  DOUB  Y  N  27  
VPS  C18  C17  SING  Y  N  28  
VPS  C17  H1   SING  N  N  29  
VPS  C26  H2   SING  N  N  30  
VPS  C04  H3   SING  N  N  31  
VPS  C05  H4   SING  N  N  32  
VPS  C16  H5   SING  N  N  33  
VPS  C18  H6   SING  N  N  34  
VPS  C23  H7   SING  N  N  35  
VPS  C25  H8   SING  N  N  36  
VPS  N07  H9   SING  N  N  37  
VPS  N11  H10  SING  N  N  38  
VPS  N11  H11  SING  N  N  39  
VPS  O22  H12  SING  N  N  40  
#   #
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
VPS  SMILES            ACDLabs               12.01  "c2(nc(Nc1ccc(cc1)C#N)nc(n2)Oc3cccc(C(O)=O)c3)N"  
VPS  InChI             InChI                 1.03   "InChI=1S/C17H12N6O3/c18-9-10-4-6-12(7-5-10)20-16-21-15(19)22-17(23-16)26-13-3-1-2-11(8-13)14(24)25/h1-8H,(H,24,25)(H3,19,20,21,22,23)"  
VPS  InChIKey          InChI                 1.03   WKFGNLUJVJDVRJ-UHFFFAOYSA-N  
VPS  SMILES_CANONICAL  CACTVS                3.385  "Nc1nc(Nc2ccc(cc2)C#N)nc(Oc3cccc(c3)C(O)=O)n1"  
VPS  SMILES            CACTVS                3.385  "Nc1nc(Nc2ccc(cc2)C#N)nc(Oc3cccc(c3)C(O)=O)n1"  
VPS  SMILES_CANONICAL  "OpenEye OEToolkits"  2.0.7  "c1cc(cc(c1)Oc2nc(nc(n2)Nc3ccc(cc3)C#N)N)C(=O)O"  
VPS  SMILES            "OpenEye OEToolkits"  2.0.7  "c1cc(cc(c1)Oc2nc(nc(n2)Nc3ccc(cc3)C#N)N)C(=O)O"  
#   #
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
VPS  "SYSTEMATIC NAME"  ACDLabs               12.01  "3-({4-amino-6-[(4-cyanophenyl)amino]-1,3,5-triazin-2-yl}oxy)benzoic acid"  
VPS  "SYSTEMATIC NAME"  "OpenEye OEToolkits"  2.0.7  "3-[[4-azanyl-6-[(4-cyanophenyl)amino]-1,3,5-triazin-2-yl]oxy]benzoic 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
VPS  "Create component"  2020-09-01  RCSB  
VPS  "Initial release"   2021-07-14  RCSB  
##
