data_YO1
#

_chem_comp.id                                   YO1
_chem_comp.name                                 "4-(2-{2,4-diamino-5-[2-(4-{[(2E)-1,3-thiazolidin-2-ylidene]sulfamoyl}phenyl)hydrazinyl]phenyl}hydrazinyl)-N-[(2S)-1,3-thiazolidin-2-yl]benzene-1-sulfonamide"
_chem_comp.type                                 non-polymer
_chem_comp.pdbx_type                            HETAIN
_chem_comp.formula                              "C24 H20 N10 O4 S4"
_chem_comp.mon_nstd_parent_comp_id              ?
_chem_comp.pdbx_synonyms                        "NSC86314; NSC-86314"
_chem_comp.pdbx_formal_charge                   0
_chem_comp.pdbx_initial_date                    2021-03-15
_chem_comp.pdbx_modified_date                   2021-04-16
_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                       640.740
_chem_comp.one_letter_code                      ?
_chem_comp.three_letter_code                    YO1
_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       7M1V
_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
YO1  N18  N1   N  0  1  Y  N  N  14.916  -0.497  -10.528  -9.066  -1.408   2.138  N18  YO1   1  
YO1  C21  C1   C  0  1  Y  N  N   4.545   3.626   -9.851   4.714  -1.986   0.809  C21  YO1   2  
YO1  C22  C2   C  0  1  Y  N  N  12.989   3.537   -8.924  -4.714  -1.986  -0.811  C22  YO1   3  
YO1  C24  C3   C  0  1  Y  N  N  14.824   5.360   -8.347  -5.893   0.096  -1.013  C24  YO1   4  
YO1  C25  C4   C  0  1  Y  N  N   6.551   5.023   -8.951   3.524   0.091   0.605  C25  YO1   5  
YO1  C33  C5   C  0  1  Y  N  N   7.112   9.570   -6.868   1.184   4.150   0.203  C33  YO1   6  
YO1  C34  C6   C  0  1  Y  N  N   9.755   9.888   -6.502  -1.184   4.150  -0.204  C34  YO1   7  
YO1  C39  C7   C  0  1  Y  N  N  -0.186   1.945  -12.195   9.157   0.820  -1.989  C39  YO1   8  
YO1  C40  C8   C  0  1  Y  N  N  12.644  -0.681  -11.383  -9.155   0.819   1.991  C40  YO1   9  
YO1  C19  C9   C  0  1  Y  N  N   5.491   2.514  -10.199   5.892  -1.288   1.012  C19  YO1  10  
YO1  C20  C10  C  0  1  Y  N  N  14.453   3.952   -8.832  -5.892  -1.288  -1.013  C20  YO1  11  
YO1  C23  C11  C  0  1  Y  N  N   6.986   2.632   -9.923   5.892   0.096   1.012  C23  YO1  12  
YO1  C26  C12  C  0  1  Y  N  N  12.282   5.916   -8.048  -3.525   0.091  -0.607  C26  YO1  13  
YO1  C27  C13  C  0  1  Y  N  N   5.096   4.872   -9.231   3.532  -1.306   0.607  C27  YO1  14  
YO1  C28  C14  C  0  1  Y  N  N  11.900   4.521   -8.532  -3.532  -1.306  -0.608  C28  YO1  15  
YO1  C29  C15  C  0  1  Y  N  N   7.519   3.911   -9.296   4.717   0.789   0.811  C29  YO1  16  
YO1  C30  C16  C  0  1  Y  N  N  13.740   6.354   -7.948  -4.718   0.790  -0.811  C30  YO1  17  
YO1  C31  C17  C  0  1  Y  N  N   7.368   8.180   -7.448   1.189   2.740   0.204  C31  YO1  18  
YO1  C32  C18  C  0  1  Y  N  N   9.976   8.500   -7.065  -1.189   2.740  -0.205  C32  YO1  19  
YO1  C35  C19  C  0  1  Y  N  N   8.789   7.679   -7.539  -0.000   2.041  -0.001  C35  YO1  20  
YO1  C36  C20  C  0  1  Y  N  N   8.319  10.402   -6.405   0.000   4.841  -0.001  C36  YO1  21  
YO1  C37  C21  C  0  1  Y  N  N   2.227   1.637  -11.867   8.517  -1.327  -0.966  C37  YO1  22  
YO1  C38  C22  C  0  1  Y  N  N  14.549   0.824  -10.920  -8.517  -1.327   0.966  C38  YO1  23  
YO1  C41  C23  C  0  1  Y  N  N   0.030   1.542  -10.829   9.420  -0.270  -2.711  C41  YO1  24  
YO1  C42  C24  C  0  1  Y  N  N  13.713  -1.464  -10.814  -9.418  -0.271   2.712  C42  YO1  25  
YO1  N09  N2   N  0  1  N  N  N   3.645   1.557  -12.165   8.085  -2.409  -0.216  N09  YO1  26  
YO1  N10  N3   N  0  1  N  N  N  15.389   2.013  -10.821  -8.085  -2.409   0.216  N10  YO1  27  
YO1  N11  N4   N  0  1  N  N  N   7.025   6.227   -8.331   2.356   0.772   0.404  N11  YO1  28  
YO1  N12  N5   N  0  1  N  N  N  11.189   6.792   -7.715  -2.356   0.772  -0.406  N12  YO1  29  
YO1  N13  N6   N  0  1  N  N  N   6.412   7.220   -7.972   2.353   2.062   0.404  N13  YO1  30  
YO1  N14  N7   N  0  1  N  N  N  11.273   7.913   -7.269  -2.353   2.062  -0.405  N14  YO1  31  
YO1  N15  N8   N  0  1  N  N  N   5.788  10.151   -6.712   2.365   4.847   0.412  N15  YO1  32  
YO1  N16  N9   N  0  1  N  N  N  10.860  10.718   -6.066  -2.367   4.847  -0.408  N16  YO1  33  
YO1  N17  N10  N  0  1  Y  N  N   1.584   1.360  -10.622   9.067  -1.407  -2.138  N17  YO1  34  
YO1  O05  O1   O  0  1  N  N  N   3.916   0.535   -9.807   8.262  -1.281   1.972  O05  YO1  35  
YO1  O06  O2   O  0  1  N  N  N   5.653   0.014  -11.240   7.035  -3.449   1.761  O06  YO1  36  
YO1  O07  O3   O  0  1  N  N  N  15.908   1.726   -8.268  -8.262  -1.280  -1.971  O07  YO1  37  
YO1  O08  O4   O  0  1  N  N  N  17.061   3.376   -9.321  -7.036  -3.448  -1.762  O08  YO1  38  
YO1  S01  S1   S  0  1  N  N  N   4.684   1.077  -10.910   7.398  -2.165   1.271  S01  YO1  39  
YO1  S02  S2   S  0  1  N  N  N  15.735   2.746   -9.308  -7.398  -2.165  -1.271  S02  YO1  40  
YO1  S03  S3   S  0  1  Y  N  N   1.173   2.017  -12.889   8.405   0.308  -0.480  S03  YO1  41  
YO1  S04  S4   S  0  1  Y  N  N  13.110   0.758  -11.477  -8.404   0.308   0.481  S04  YO1  42  
YO1  H1   H1   H  0  1  N  N  N   3.487   3.529  -10.044   4.722  -3.066   0.806  H1   YO1  43  
YO1  H2   H2   H  0  1  N  N  N  12.727   2.547   -9.267  -4.722  -3.066  -0.808  H2   YO1  44  
YO1  H3   H3   H  0  1  N  N  N  15.863   5.649   -8.288  -6.815   0.635  -1.171  H3   YO1  45  
YO1  H4   H4   H  0  1  N  N  N  -1.142   2.159  -12.649   9.371   1.838  -2.278  H4   YO1  46  
YO1  H6   H6   H  0  1  N  N  N  11.678  -1.055  -11.689  -9.366   1.838   2.282  H6   YO1  47  
YO1  H8   H8   H  0  1  N  N  N   7.655   1.821  -10.169   6.815   0.634   1.171  H8   YO1  48  
YO1  H9   H9   H  0  1  N  N  N   4.424   5.679   -8.981   2.613  -1.852   0.448  H9   YO1  49  
YO1  H10  H10  H  0  1  N  N  N  10.861   4.234   -8.596  -2.614  -1.852  -0.451  H10  YO1  50  
YO1  H11  H11  H  0  1  N  N  N   8.575   4.025   -9.099   4.719   1.870   0.811  H11  YO1  51  
YO1  H12  H12  H  0  1  N  N  N  13.998   7.344   -7.603  -4.720   1.870  -0.811  H12  YO1  52  
YO1  H13  H13  H  0  1  N  N  N   8.969   6.700   -7.957   0.000   0.961  -0.001  H13  YO1  53  
YO1  H14  H14  H  0  1  N  N  N   8.146  11.386   -5.996   0.000   5.921  -0.001  H14  YO1  54  
YO1  H16  H16  H  0  1  N  N  N  -0.734   1.391  -10.081   9.884  -0.227  -3.685  H16  YO1  55  
YO1  H18  H18  H  0  1  N  N  N  13.690  -2.526  -10.619  -9.883  -0.228   3.686  H18  YO1  56  
YO1  H19  H19  H  0  1  N  N  N  16.271   1.769  -11.224  -8.184  -3.310   0.562  H19  YO1  57  
YO1  H24  H24  H  0  1  N  N  N   5.869  11.064   -6.313   3.194   4.364   0.559  H24  YO1  58  
YO1  H25  H25  H  0  1  N  N  N   5.345  10.216   -7.606   2.363   5.817   0.412  H25  YO1  59  
YO1  H26  H26  H  0  1  N  N  N  10.509  11.591   -5.729  -3.196   4.364  -0.550  H26  YO1  60  
YO1  H27  H27  H  0  1  N  N  N  11.357  10.253   -5.333  -2.364   5.817  -0.407  H27  YO1  61  
YO1  H32  H32  H  0  1  N  N  N   3.757   0.903  -12.913   8.184  -3.310  -0.562  H32  YO1  62  
#   #
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
YO1  N18  C38  DOUB  Y  N   1  
YO1  N18  C42  SING  Y  N   2  
YO1  C21  C19  DOUB  Y  N   3  
YO1  C21  C27  SING  Y  N   4  
YO1  C22  C20  DOUB  Y  N   5  
YO1  C22  C28  SING  Y  N   6  
YO1  C24  C20  SING  Y  N   7  
YO1  C24  C30  DOUB  Y  N   8  
YO1  C25  C27  DOUB  Y  N   9  
YO1  C25  C29  SING  Y  N  10  
YO1  C25  N11  SING  N  N  11  
YO1  C33  C31  DOUB  Y  N  12  
YO1  C33  C36  SING  Y  N  13  
YO1  C33  N15  SING  N  N  14  
YO1  C34  C32  SING  Y  N  15  
YO1  C34  C36  DOUB  Y  N  16  
YO1  C34  N16  SING  N  N  17  
YO1  C39  C41  DOUB  Y  N  18  
YO1  C39  S03  SING  Y  N  19  
YO1  C40  C42  DOUB  Y  N  20  
YO1  C40  S04  SING  Y  N  21  
YO1  C19  C23  SING  Y  N  22  
YO1  C19  S01  SING  N  N  23  
YO1  C20  S02  SING  N  N  24  
YO1  C23  C29  DOUB  Y  N  25  
YO1  C26  C28  DOUB  Y  N  26  
YO1  C26  C30  SING  Y  N  27  
YO1  C26  N12  SING  N  N  28  
YO1  C31  C35  SING  Y  N  29  
YO1  C31  N13  SING  N  N  30  
YO1  C32  C35  DOUB  Y  N  31  
YO1  C32  N14  SING  N  N  32  
YO1  C37  N09  SING  N  N  33  
YO1  C37  N17  DOUB  Y  N  34  
YO1  C37  S03  SING  Y  N  35  
YO1  C38  N10  SING  N  N  36  
YO1  C38  S04  SING  Y  N  37  
YO1  C41  N17  SING  Y  N  38  
YO1  N09  S01  SING  N  N  39  
YO1  N10  S02  SING  N  N  40  
YO1  N11  N13  DOUB  N  N  41  
YO1  N12  N14  DOUB  N  N  42  
YO1  O05  S01  DOUB  N  N  43  
YO1  O06  S01  DOUB  N  N  44  
YO1  O07  S02  DOUB  N  N  45  
YO1  O08  S02  DOUB  N  N  46  
YO1  C21  H1   SING  N  N  47  
YO1  C22  H2   SING  N  N  48  
YO1  C24  H3   SING  N  N  49  
YO1  C39  H4   SING  N  N  50  
YO1  C40  H6   SING  N  N  51  
YO1  C23  H8   SING  N  N  52  
YO1  C27  H9   SING  N  N  53  
YO1  C28  H10  SING  N  N  54  
YO1  C29  H11  SING  N  N  55  
YO1  C30  H12  SING  N  N  56  
YO1  C35  H13  SING  N  N  57  
YO1  C36  H14  SING  N  N  58  
YO1  C41  H16  SING  N  N  59  
YO1  C42  H18  SING  N  N  60  
YO1  N10  H19  SING  N  N  61  
YO1  N15  H24  SING  N  N  62  
YO1  N15  H25  SING  N  N  63  
YO1  N16  H26  SING  N  N  64  
YO1  N16  H27  SING  N  N  65  
YO1  N09  H32  SING  N  N  66  
#   #
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
YO1  SMILES            ACDLabs               12.01  "O=S(=O)(Nc1nccs1)c1ccc(/N=N/c2cc(/N=N/c3ccc(cc3)S(=O)(=O)Nc3nccs3)c(N)cc2N)cc1"  
YO1  InChI             InChI                 1.03   "InChI=1S/C24H20N10O4S4/c25-19-13-20(26)22(32-30-16-3-7-18(8-4-16)42(37,38)34-24-28-10-12-40-24)14-21(19)31-29-15-1-5-17(6-2-15)41(35,36)33-23-27-9-11-39-23/h1-14H,25-26H2,(H,27,33)(H,28,34)/b31-29+,32-30+"  
YO1  InChIKey          InChI                 1.03   BZLWMRWTRRMORD-JWTBXLROSA-N  
YO1  SMILES_CANONICAL  CACTVS                3.385  "Nc1cc(N)c(cc1N=Nc2ccc(cc2)[S](=O)(=O)Nc3sccn3)N=Nc4ccc(cc4)[S](=O)(=O)Nc5sccn5"  
YO1  SMILES            CACTVS                3.385  "Nc1cc(N)c(cc1N=Nc2ccc(cc2)[S](=O)(=O)Nc3sccn3)N=Nc4ccc(cc4)[S](=O)(=O)Nc5sccn5"  
YO1  SMILES_CANONICAL  "OpenEye OEToolkits"  2.0.7  "c1c(ccc(c1)S(=O)(=O)Nc2sccn2)/N=N/c3c(cc(c(c3)/N=N/c4ccc(cc4)S(=O)(=O)Nc5sccn5)N)N"  
YO1  SMILES            "OpenEye OEToolkits"  2.0.7  "c1cc(ccc1N=Nc2cc(c(cc2N)N)N=Nc3ccc(cc3)S(=O)(=O)Nc4nccs4)S(=O)(=O)Nc5nccs5"  
#   #
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
YO1  "SYSTEMATIC NAME"  ACDLabs               12.01  "4,4'-{(4,6-diamino-1,3-phenylene)bis[(E)-diazene-2,1-diyl]}bis[N-(1,3-thiazol-2-yl)benzene-1-sulfonamide]"  
YO1  "SYSTEMATIC NAME"  "OpenEye OEToolkits"  2.0.7  "4-[(~{E})-[2,4-bis(azanyl)-5-[(~{E})-[4-(1,3-thiazol-2-ylsulfamoyl)phenyl]diazenyl]phenyl]diazenyl]-~{N}-(1,3-thiazol-2-yl)benzenesulfonamide"  
#   #
loop_
_pdbx_chem_comp_synonyms.ordinal
_pdbx_chem_comp_synonyms.comp_id
_pdbx_chem_comp_synonyms.name
_pdbx_chem_comp_synonyms.provenance
_pdbx_chem_comp_synonyms.type
1  YO1  NSC86314   PUBCHEM  ?  
2  YO1  NSC-86314  ?        ?  
#   #
loop_
_pdbx_chem_comp_audit.comp_id
_pdbx_chem_comp_audit.action_type
_pdbx_chem_comp_audit.date
_pdbx_chem_comp_audit.processing_site
YO1  "Create component"  2021-03-15  RCSB  
YO1  "Initial release"   2021-04-21  RCSB  
##
