data_OT2
#

_chem_comp.id                                   OT2
_chem_comp.name                                 "7-oxidanylidene-8-[2-(4-sulfonaphthalen-1-yl)hydrazinyl]-8~{H}-naphthalene-1,3-disulfonic acid"
_chem_comp.type                                 non-polymer
_chem_comp.pdbx_type                            HETAIN
_chem_comp.formula                              "C20 H16 N2 O10 S3"
_chem_comp.mon_nstd_parent_comp_id              ?
_chem_comp.pdbx_synonyms                        ?
_chem_comp.pdbx_formal_charge                   0
_chem_comp.pdbx_initial_date                    2020-04-03
_chem_comp.pdbx_modified_date                   2021-04-09
_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                       540.543
_chem_comp.one_letter_code                      ?
_chem_comp.three_letter_code                    OT2
_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       6YIZ
_chem_comp.pdbx_subcomponent_list               ?
_chem_comp.pdbx_processing_site                 PDBE
#   #
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
OT2  C05   C1   C  0  1  Y  N  N  -36.621   -9.272  14.572  -4.844  -0.490  -0.178  C05   OT2   1  
OT2  C06   C2   C  0  1  Y  N  N  -35.294   -8.898  14.434  -4.782   0.647  -0.955  C06   OT2   2  
OT2  C07   C3   C  0  1  Y  N  N  -34.673   -9.102  13.173  -3.621   1.429  -0.951  C07   OT2   3  
OT2  C08   C4   C  0  1  N  N  N  -33.303   -8.723  13.027  -3.539   2.641  -1.772  C08   OT2   4  
OT2  C09   C5   C  0  1  N  N  N  -32.662   -8.873  11.817  -2.444   3.423  -1.799  C09   OT2   5  
OT2  C10   C6   C  0  1  N  N  N  -33.395   -9.405  10.746  -1.295   3.129  -1.036  C10   OT2   6  
OT2  C12   C7   C  0  1  N  N  R  -34.741   -9.780  10.883  -1.292   1.896  -0.159  C12   OT2   7  
OT2  C15   C8   C  0  1  Y  N  N  -35.614  -10.085   7.404   2.150   0.671  -0.132  C15   OT2   8  
OT2  C16   C9   C  0  1  Y  N  N  -36.542  -11.147   7.371   2.184  -0.331  -1.079  C16   OT2   9  
OT2  C17   C10  C  0  1  Y  N  N  -36.958  -11.662   6.153   3.361  -1.027  -1.335  C17   OT2  10  
OT2  C18   C11  C  0  1  Y  N  N  -36.439  -11.106   4.966   4.509  -0.741  -0.661  C18   OT2  11  
OT2  C19   C12  C  0  1  Y  N  N  -35.479  -10.032   5.005   4.517   0.273   0.312  C19   OT2  12  
OT2  C20   C13  C  0  1  Y  N  N  -34.913   -9.463   3.830   5.687   0.590   1.023  C20   OT2  13  
OT2  C21   C14  C  0  1  Y  N  N  -34.014   -8.393   3.904   5.659   1.579   1.959  C21   OT2  14  
OT2  C22   C15  C  0  1  Y  N  N  -33.627   -7.871   5.139   4.486   2.282   2.224  C22   OT2  15  
OT2  C23   C16  C  0  1  Y  N  N  -34.157   -8.445   6.297   3.334   2.002   1.555  C23   OT2  16  
OT2  C24   C17  C  0  1  Y  N  N  -35.086   -9.531   6.210   3.326   0.993   0.579  C24   OT2  17  
OT2  C29   C18  C  0  1  Y  N  N  -35.403   -9.621  12.133  -2.537   1.041  -0.153  C29   OT2  18  
OT2  C30   C19  C  0  1  Y  N  N  -36.802   -9.969  12.326  -2.612  -0.094   0.618  C30   OT2  19  
OT2  C31   C20  C  0  1  Y  N  N  -37.393   -9.804  13.555  -3.768  -0.859   0.611  C31   OT2  20  
OT2  N13   N1   N  0  1  N  N  N  -35.338  -10.236   9.854  -0.167   1.049  -0.577  N13   OT2  21  
OT2  N14   N2   N  0  1  N  N  N  -35.156   -9.506   8.645   0.966   1.362   0.118  N14   OT2  22  
OT2  O01   O1   O  0  1  N  N  N  -36.553   -8.268  17.057  -6.147  -2.510  -1.286  O01   OT2  23  
OT2  O03   O2   O  0  1  N  N  N  -38.721   -8.305  15.736  -6.309  -2.193   1.044  O03   OT2  24  
OT2  O04   O3   O  0  1  N  N  N  -37.917  -10.397  16.743  -7.365  -0.619  -0.584  O04   OT2  25  
OT2  O11   O4   O  0  1  N  N  N  -32.901   -9.556   9.662  -0.323   3.855  -1.083  O11   OT2  26  
OT2  O26   O5   O  0  1  N  N  N  -37.551  -13.147   3.435   5.561  -3.039  -1.448  O26   OT2  27  
OT2  O27   O6   O  0  1  N  N  N  -35.522  -12.003   2.669   6.579  -1.027  -2.135  O27   OT2  28  
OT2  O28   O7   O  0  1  N  N  N  -37.545  -10.867   2.324   6.652  -1.806   0.239  O28   OT2  29  
OT2  O33   O8   O  0  1  N  N  N  -38.288   -9.791   9.918  -0.515  -1.535   0.867  O33   OT2  30  
OT2  O34   O9   O  0  1  N  N  N  -37.348  -11.935  10.419  -0.666   0.628   2.111  O34   OT2  31  
OT2  O35   O10  O  0  1  N  N  N  -39.076  -11.249  11.986  -1.804  -1.307   2.828  O35   OT2  32  
OT2  S02   S1   S  0  1  N  N  N  -37.455   -9.055  16.115  -6.305  -1.475  -0.182  S02   OT2  33  
OT2  S25   S2   S  0  1  N  N  N  -36.872  -11.782   3.357   5.982  -1.645  -1.003  S25   OT2  34  
OT2  S32   S3   S  0  1  N  N  N  -37.906  -10.709  11.103  -1.243  -0.573   1.618  S32   OT2  35  
OT2  H061  H1   H  0  0  N  N  N  -34.749   -8.465  15.260  -5.626   0.933  -1.566  H061  OT2  36  
OT2  H081  H2   H  0  0  N  N  N  -32.766   -8.316  13.871  -4.389   2.916  -2.378  H081  OT2  37  
OT2  H091  H3   H  0  0  N  N  N  -31.627   -8.590  11.697  -2.445   4.303  -2.425  H091  OT2  38  
OT2  H1    H4   H  0  1  N  N  N  -34.436  -10.798  11.166  -1.101   2.215   0.865  H1    OT2  39  
OT2  H161  H5   H  0  0  N  N  N  -36.927  -11.558   8.292   1.287  -0.578  -1.627  H161  OT2  40  
OT2  H171  H6   H  0  0  N  N  N  -37.668  -12.475   6.114   3.364  -1.808  -2.081  H171  OT2  41  
OT2  H201  H7   H  0  0  N  N  N  -35.182   -9.864   2.864   6.603   0.053   0.829  H201  OT2  42  
OT2  H211  H8   H  0  0  N  N  N  -33.615   -7.967   2.995   6.560   1.821   2.504  H211  OT2  43  
OT2  H221  H9   H  0  0  N  N  N  -32.935   -7.044   5.198   4.491   3.061   2.972  H221  OT2  44  
OT2  H231  H10  H  0  0  N  N  N  -33.864   -8.067   7.265   2.432   2.555   1.771  H231  OT2  45  
OT2  H311  H11  H  0  0  N  N  N  -38.424  -10.080  13.721  -3.827  -1.751   1.217  H311  OT2  46  
OT2  H2    H12  H  0  1  N  N  N  -36.318  -10.256  10.054  -0.012   1.119  -1.572  H2    OT2  47  
OT2  H141  H13  H  0  0  N  N  N  -34.175   -9.341   8.547   0.947   2.066   0.785  H141  OT2  48  
OT2  H3    H14  H  0  1  N  N  N  -36.950   -7.426  17.247  -6.901  -3.109  -1.375  H3    OT2  49  
OT2  H4    H15  H  0  1  N  N  N  -36.987  -13.804   3.045   6.301  -3.623  -1.663  H4    OT2  50  
OT2  H5    H16  H  0  1  N  N  N  -39.146  -12.190  11.878  -1.130  -1.617   3.448  H5    OT2  51  
#   #
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
OT2  O28  S25   DOUB  N  N   1  
OT2  O27  S25   DOUB  N  N   2  
OT2  S25  O26   SING  N  N   3  
OT2  S25  C18   SING  N  N   4  
OT2  C20  C21   DOUB  Y  N   5  
OT2  C20  C19   SING  Y  N   6  
OT2  C21  C22   SING  Y  N   7  
OT2  C18  C19   DOUB  Y  N   8  
OT2  C18  C17   SING  Y  N   9  
OT2  C19  C24   SING  Y  N  10  
OT2  C22  C23   DOUB  Y  N  11  
OT2  C17  C16   DOUB  Y  N  12  
OT2  C24  C23   SING  Y  N  13  
OT2  C24  C15   DOUB  Y  N  14  
OT2  C16  C15   SING  Y  N  15  
OT2  C15  N14   SING  N  N  16  
OT2  N14  N13   SING  N  N  17  
OT2  O11  C10   DOUB  N  N  18  
OT2  N13  C12   SING  N  N  19  
OT2  O33  S32   DOUB  N  N  20  
OT2  O34  S32   DOUB  N  N  21  
OT2  C10  C12   SING  N  N  22  
OT2  C10  C09   SING  N  N  23  
OT2  C12  C29   SING  N  N  24  
OT2  S32  O35   SING  N  N  25  
OT2  S32  C30   SING  N  N  26  
OT2  C09  C08   DOUB  N  N  27  
OT2  C29  C30   DOUB  Y  N  28  
OT2  C29  C07   SING  Y  N  29  
OT2  C30  C31   SING  Y  N  30  
OT2  C08  C07   SING  N  N  31  
OT2  C07  C06   DOUB  Y  N  32  
OT2  C31  C05   DOUB  Y  N  33  
OT2  C06  C05   SING  Y  N  34  
OT2  C05  S02   SING  N  N  35  
OT2  O03  S02   DOUB  N  N  36  
OT2  S02  O04   DOUB  N  N  37  
OT2  S02  O01   SING  N  N  38  
OT2  C06  H061  SING  N  N  39  
OT2  C08  H081  SING  N  N  40  
OT2  C09  H091  SING  N  N  41  
OT2  C12  H1    SING  N  N  42  
OT2  C16  H161  SING  N  N  43  
OT2  C17  H171  SING  N  N  44  
OT2  C20  H201  SING  N  N  45  
OT2  C21  H211  SING  N  N  46  
OT2  C22  H221  SING  N  N  47  
OT2  C23  H231  SING  N  N  48  
OT2  C31  H311  SING  N  N  49  
OT2  N13  H2    SING  N  N  50  
OT2  N14  H141  SING  N  N  51  
OT2  O01  H3    SING  N  N  52  
OT2  O26  H4    SING  N  N  53  
OT2  O35  H5    SING  N  N  54  
#   #
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
OT2  InChI             InChI                 1.03   "InChI=1S/C20H16N2O10S3/c23-16-7-5-11-9-12(33(24,25)26)10-18(35(30,31)32)19(11)20(16)22-21-15-6-8-17(34(27,28)29)14-4-2-1-3-13(14)15/h1-10,20-22H,(H,24,25,26)(H,27,28,29)(H,30,31,32)/t20-/m0/s1"  
OT2  InChIKey          InChI                 1.03   DOHFSJYQGWYGDQ-FQEVSTJZSA-N  
OT2  SMILES_CANONICAL  CACTVS                3.385  "O[S](=O)(=O)c1cc2C=CC(=O)[C@H](NNc3ccc(c4ccccc34)[S](O)(=O)=O)c2c(c1)[S](O)(=O)=O"  
OT2  SMILES            CACTVS                3.385  "O[S](=O)(=O)c1cc2C=CC(=O)[CH](NNc3ccc(c4ccccc34)[S](O)(=O)=O)c2c(c1)[S](O)(=O)=O"  
OT2  SMILES_CANONICAL  "OpenEye OEToolkits"  2.0.7  "c1ccc2c(c1)c(ccc2S(=O)(=O)O)NNC3c4c(cc(cc4S(=O)(=O)O)S(=O)(=O)O)C=CC3=O"  
OT2  SMILES            "OpenEye OEToolkits"  2.0.7  "c1ccc2c(c1)c(ccc2S(=O)(=O)O)NNC3c4c(cc(cc4S(=O)(=O)O)S(=O)(=O)O)C=CC3=O"  
#
_pdbx_chem_comp_identifier.comp_id          OT2
_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       "7-oxidanylidene-8-[2-(4-sulfonaphthalen-1-yl)hydrazinyl]-8~{H}-naphthalene-1,3-disulfonic 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
OT2  "Create component"  2020-04-03  PDBE  
OT2  "Initial release"   2021-04-14  RCSB  
##
