data_VYV
#

_chem_comp.id                                   VYV
_chem_comp.name                                 "4-[({2-[(phenylcarbamoyl)amino]ethyl}sulfonyl)amino]benzene-1-sulfonamide"
_chem_comp.type                                 non-polymer
_chem_comp.pdbx_type                            HETAIN
_chem_comp.formula                              "C15 H18 N4 O5 S2"
_chem_comp.mon_nstd_parent_comp_id              ?
_chem_comp.pdbx_synonyms                        ?
_chem_comp.pdbx_formal_charge                   0
_chem_comp.pdbx_initial_date                    2020-09-22
_chem_comp.pdbx_modified_date                   2020-12-18
_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                       398.457
_chem_comp.one_letter_code                      ?
_chem_comp.three_letter_code                    VYV
_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       7K6I
_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
VYV  C15  C1   C  0  1  Y  N  N   -4.193  14.552  11.506  -6.147  -1.003  -1.038  C15  VYV   1  
VYV  C17  C2   C  0  1  Y  N  N   -2.654  16.349  11.953  -8.396  -1.627  -0.503  C17  VYV   2  
VYV  C01  C3   C  0  1  Y  N  N  -10.308  11.696   6.870   4.481  -0.709   0.091  C01  VYV   3  
VYV  C02  C4   C  0  1  Y  N  N   -8.972  12.005   6.762   4.365   0.224  -0.924  C02  VYV   4  
VYV  C03  C5   C  0  1  Y  N  N   -8.050  11.033   7.073   3.579   1.345  -0.747  C03  VYV   5  
VYV  C04  C6   C  0  1  Y  N  N   -8.491   9.780   7.464   2.904   1.536   0.451  C04  VYV   6  
VYV  C05  C7   C  0  1  Y  N  N   -9.837   9.480   7.556   3.022   0.598   1.469  C05  VYV   7  
VYV  C06  C8   C  0  1  Y  N  N  -10.759  10.447   7.250   3.810  -0.522   1.285  C06  VYV   8  
VYV  N07  N1   N  0  1  N  N  N   -7.518   8.762   7.754   2.108   2.669   0.634  N07  VYV   9  
VYV  C08  C9   C  0  1  N  N  N   -6.459   9.298  10.325  -0.343   1.435   0.653  C08  VYV  10  
VYV  C09  C10  C  0  1  N  N  N   -5.120   9.522   9.645  -1.706   1.343  -0.036  C09  VYV  11  
VYV  N10  N2   N  0  1  N  N  N   -4.248  10.167  10.593  -2.490   0.266   0.573  N10  VYV  12  
VYV  C11  C11  C  0  1  N  N  N   -4.226  11.601  10.584  -3.732  -0.001   0.124  C11  VYV  13  
VYV  O12  O1   O  0  1  N  N  N   -4.904  12.187   9.814  -4.202   0.653  -0.787  O12  VYV  14  
VYV  N13  N3   N  0  1  N  N  N   -3.342  12.227  11.549  -4.453  -0.992   0.685  N13  VYV  15  
VYV  C14  C12  C  0  1  Y  N  N   -3.156  13.650  11.680  -5.777  -1.206   0.286  C14  VYV  16  
VYV  C16  C13  C  0  1  Y  N  N   -3.931  15.905  11.641  -7.454  -1.215  -1.428  C16  VYV  17  
VYV  C18  C14  C  0  1  Y  N  N   -1.623  15.440  12.128  -8.031  -1.830   0.815  C18  VYV  18  
VYV  C19  C15  C  0  1  Y  N  N   -1.879  14.086  11.991  -6.725  -1.620   1.212  C19  VYV  19  
VYV  S20  S1   S  0  1  N  N  N  -11.514  12.928   6.438   5.479  -2.142  -0.142  S20  VYV  20  
VYV  O21  O2   O  0  1  N  N  N  -12.612  13.047   7.419   6.428  -1.811  -1.146  O21  VYV  21  
VYV  O22  O3   O  0  1  N  N  N  -12.197  12.411   5.241   5.845  -2.591   1.156  O22  VYV  22  
VYV  N23  N4   N  0  1  N  N  N  -10.763  14.410   6.185   4.506  -3.317  -0.787  N23  VYV  23  
VYV  S24  S2   S  0  1  N  N  N   -7.353   8.113   9.304   0.628   2.769  -0.102  S24  VYV  24  
VYV  O25  O4   O  0  1  N  N  N   -8.671   7.851   9.897   0.124   4.037   0.294  O25  VYV  25  
VYV  O26  O5   O  0  1  N  N  N   -6.657   6.821   9.287   0.895   2.480  -1.467  O26  VYV  26  
VYV  H1   H1   H  0  1  N  N  N   -5.188  14.206  11.269  -5.413  -0.677  -1.760  H1   VYV  27  
VYV  H2   H2   H  0  1  N  N  N   -2.463  17.407  12.060  -9.418  -1.791  -0.811  H2   VYV  28  
VYV  H3   H3   H  0  1  N  N  N   -8.655  12.986   6.441   4.891   0.075  -1.856  H3   VYV  29  
VYV  H4   H4   H  0  1  N  N  N   -6.993  11.245   7.013   3.490   2.073  -1.540  H4   VYV  30  
VYV  H5   H5   H  0  1  N  N  N  -10.158   8.496   7.865   2.499   0.743   2.402  H5   VYV  31  
VYV  H6   H6   H  0  1  N  N  N  -11.817  10.237   7.305   3.902  -1.252   2.076  H6   VYV  32  
VYV  H7   H7   H  0  1  N  N  N   -7.724   7.994   7.147   2.423   3.398   1.191  H7   VYV  33  
VYV  H8   H8   H  0  1  N  N  N   -7.017  10.244  10.388  -0.485   1.644   1.713  H8   VYV  34  
VYV  H9   H9   H  0  1  N  N  N   -6.309   8.893  11.337   0.187   0.489   0.538  H9   VYV  35  
VYV  H10  H10  H  0  1  N  N  N   -4.690   8.557   9.337  -2.236   2.288   0.079  H10  VYV  36  
VYV  H11  H11  H  0  1  N  N  N   -5.252  10.163   8.761  -1.563   1.133  -1.097  H11  VYV  37  
VYV  H12  H12  H  0  1  N  N  N   -3.684   9.639  11.228  -2.114  -0.256   1.300  H12  VYV  38  
VYV  H13  H13  H  0  1  N  N  N   -2.827  11.631  12.165  -4.054  -1.557   1.365  H13  VYV  39  
VYV  H14  H14  H  0  1  N  N  N   -4.728  16.621  11.502  -7.742  -1.058  -2.457  H14  VYV  40  
VYV  H15  H15  H  0  1  N  N  N   -0.628  15.785  12.369  -8.768  -2.152   1.536  H15  VYV  41  
VYV  H16  H16  H  0  1  N  N  N   -1.082  13.370  12.127  -6.441  -1.779   2.242  H16  VYV  42  
VYV  H17  H17  H  0  1  N  N  N  -10.319  14.708   7.030   4.884  -3.990  -1.375  H17  VYV  43  
VYV  H18  H18  H  0  1  N  N  N  -10.077  14.317   5.463   3.560  -3.333  -0.576  H18  VYV  44  
#   #
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
VYV  O22  S20  DOUB  N  N   1  
VYV  N23  S20  SING  N  N   2  
VYV  S20  C01  SING  N  N   3  
VYV  S20  O21  DOUB  N  N   4  
VYV  C02  C01  DOUB  Y  N   5  
VYV  C02  C03  SING  Y  N   6  
VYV  C01  C06  SING  Y  N   7  
VYV  C03  C04  DOUB  Y  N   8  
VYV  C06  C05  DOUB  Y  N   9  
VYV  C04  C05  SING  Y  N  10  
VYV  C04  N07  SING  N  N  11  
VYV  N07  S24  SING  N  N  12  
VYV  O26  S24  DOUB  N  N  13  
VYV  S24  O25  DOUB  N  N  14  
VYV  S24  C08  SING  N  N  15  
VYV  C09  C08  SING  N  N  16  
VYV  C09  N10  SING  N  N  17  
VYV  O12  C11  DOUB  N  N  18  
VYV  C11  N10  SING  N  N  19  
VYV  C11  N13  SING  N  N  20  
VYV  C15  C16  DOUB  Y  N  21  
VYV  C15  C14  SING  Y  N  22  
VYV  N13  C14  SING  N  N  23  
VYV  C16  C17  SING  Y  N  24  
VYV  C14  C19  DOUB  Y  N  25  
VYV  C17  C18  DOUB  Y  N  26  
VYV  C19  C18  SING  Y  N  27  
VYV  C15  H1   SING  N  N  28  
VYV  C17  H2   SING  N  N  29  
VYV  C02  H3   SING  N  N  30  
VYV  C03  H4   SING  N  N  31  
VYV  C05  H5   SING  N  N  32  
VYV  C06  H6   SING  N  N  33  
VYV  N07  H7   SING  N  N  34  
VYV  C08  H8   SING  N  N  35  
VYV  C08  H9   SING  N  N  36  
VYV  C09  H10  SING  N  N  37  
VYV  C09  H11  SING  N  N  38  
VYV  N10  H12  SING  N  N  39  
VYV  N13  H13  SING  N  N  40  
VYV  C16  H14  SING  N  N  41  
VYV  C18  H15  SING  N  N  42  
VYV  C19  H16  SING  N  N  43  
VYV  N23  H17  SING  N  N  44  
VYV  N23  H18  SING  N  N  45  
#   #
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
VYV  SMILES            ACDLabs               12.01  "c1ccccc1NC(NCCS(Nc2ccc(cc2)S(=O)(=O)N)(=O)=O)=O"  
VYV  InChI             InChI                 1.03   "InChI=1S/C15H18N4O5S2/c16-26(23,24)14-8-6-13(7-9-14)19-25(21,22)11-10-17-15(20)18-12-4-2-1-3-5-12/h1-9,19H,10-11H2,(H2,16,23,24)(H2,17,18,20)"  
VYV  InChIKey          InChI                 1.03   JWGFBEXNOWIWRP-UHFFFAOYSA-N  
VYV  SMILES_CANONICAL  CACTVS                3.385  "N[S](=O)(=O)c1ccc(N[S](=O)(=O)CCNC(=O)Nc2ccccc2)cc1"  
VYV  SMILES            CACTVS                3.385  "N[S](=O)(=O)c1ccc(N[S](=O)(=O)CCNC(=O)Nc2ccccc2)cc1"  
VYV  SMILES_CANONICAL  "OpenEye OEToolkits"  2.0.7  "c1ccc(cc1)NC(=O)NCCS(=O)(=O)Nc2ccc(cc2)S(=O)(=O)N"  
VYV  SMILES            "OpenEye OEToolkits"  2.0.7  "c1ccc(cc1)NC(=O)NCCS(=O)(=O)Nc2ccc(cc2)S(=O)(=O)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
VYV  "SYSTEMATIC NAME"  ACDLabs               12.01  "4-[({2-[(phenylcarbamoyl)amino]ethyl}sulfonyl)amino]benzene-1-sulfonamide"  
VYV  "SYSTEMATIC NAME"  "OpenEye OEToolkits"  2.0.7  "1-phenyl-3-[2-[(4-sulfamoylphenyl)sulfamoyl]ethyl]urea"  
#   #
loop_
_pdbx_chem_comp_audit.comp_id
_pdbx_chem_comp_audit.action_type
_pdbx_chem_comp_audit.date
_pdbx_chem_comp_audit.processing_site
VYV  "Create component"  2020-09-22  RCSB  
VYV  "Initial release"   2020-12-23  RCSB  
##
