data_ORI
#

_chem_comp.id                                   ORI
_chem_comp.name                                 "4-[(E)-(4-hydroxynaphthalen-1-yl)diazenyl]benzenesulfonic acid"
_chem_comp.type                                 NON-POLYMER
_chem_comp.pdbx_type                            HETAIN
_chem_comp.formula                              "C16 H12 N2 O4 S"
_chem_comp.mon_nstd_parent_comp_id              ?
_chem_comp.pdbx_synonyms                        "Orange I"
_chem_comp.pdbx_formal_charge                   0
_chem_comp.pdbx_initial_date                    2013-03-12
_chem_comp.pdbx_modified_date                   2021-03-01
_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                       328.342
_chem_comp.one_letter_code                      ?
_chem_comp.three_letter_code                    ORI
_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       3W79
_chem_comp.pdbx_subcomponent_list               ?
_chem_comp.pdbx_processing_site                 PDBJ
#   #
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
ORI  OB4  OB4  O  0  1  N  N  N  17.362   -9.310  -17.529  -5.586  -1.614  -0.632  OB4  ORI   1  
ORI  SB   SB   S  0  1  N  N  N  17.423  -10.781  -17.284  -5.498  -0.312  -0.069  SB   ORI   2  
ORI  OB2  OB2  O  0  1  N  N  N  16.031  -11.277  -17.085  -6.182   0.813  -0.603  OB2  ORI   3  
ORI  OB3  OB3  O  0  1  N  N  N  18.237  -11.063  -16.060  -5.947  -0.440   1.380  OB3  ORI   4  
ORI  CB4  CB4  C  0  1  Y  N  N  18.071  -11.510  -18.550  -3.787   0.108  -0.050  CB4  ORI   5  
ORI  CB5  CB5  C  0  1  Y  N  N  17.648  -12.793  -18.908  -2.832  -0.893  -0.057  CB5  ORI   6  
ORI  CB6  CB6  C  0  1  Y  N  N  18.209  -13.428  -20.014  -1.491  -0.572  -0.043  CB6  ORI   7  
ORI  CB3  CB3  C  0  1  Y  N  N  19.059  -10.857  -19.295  -3.405   1.438  -0.035  CB3  ORI   8  
ORI  CB2  CB2  C  0  1  Y  N  N  19.620  -11.494  -20.398  -2.068   1.775  -0.021  CB2  ORI   9  
ORI  CB1  CB1  C  0  1  Y  N  N  19.198  -12.781  -20.752  -1.098   0.769  -0.022  CB1  ORI  10  
ORI  N2   N2   N  0  1  N  N  N  19.747  -13.427  -21.867   0.229   1.095  -0.008  N2   ORI  11  
ORI  N1   N1   N  0  1  N  N  N  20.131  -12.735  -22.851   1.122   0.164  -0.009  N1   ORI  12  
ORI  C1   C1   C  0  1  Y  N  N  20.666  -13.359  -23.988   2.442   0.488   0.005  C1   ORI  13  
ORI  C2   C2   C  0  1  Y  N  N  20.097  -14.543  -24.470   2.844   1.822   0.022  C2   ORI  14  
ORI  C3   C3   C  0  1  Y  N  N  20.587  -15.201  -25.603   4.188   2.154   0.036  C3   ORI  15  
ORI  C4   C4   C  0  1  Y  N  N  21.669  -14.708  -26.340   5.172   1.187   0.035  C4   ORI  16  
ORI  OA1  OA1  O  0  1  N  N  N  22.113  -15.383  -27.440   6.477   1.555   0.044  OA1  ORI  17  
ORI  C5   C5   C  0  1  Y  N  N  22.343  -13.447  -25.917   4.830  -0.181   0.019  C5   ORI  18  
ORI  C10  C10  C  0  1  Y  N  N  21.825  -12.749  -24.709   3.465  -0.557   0.010  C10  ORI  19  
ORI  C6   C6   C  0  1  Y  N  N  23.429  -12.908  -26.611   5.817  -1.179   0.018  C6   ORI  20  
ORI  C7   C7   C  0  1  Y  N  N  24.010  -11.723  -26.153   5.449  -2.491   0.003  C7   ORI  21  
ORI  C8   C8   C  0  1  Y  N  N  23.524  -11.065  -25.015   4.106  -2.858  -0.012  C8   ORI  22  
ORI  C9   C9   C  0  1  Y  N  N  22.437  -11.567  -24.291   3.122  -1.914  -0.005  C9   ORI  23  
ORI  H1   H1   H  0  1  N  N  N  16.886  -13.292  -18.327  -3.138  -1.929  -0.073  H1   ORI  24  
ORI  H2   H2   H  0  1  N  N  N  17.879  -14.416  -20.298  -0.747  -1.355  -0.048  H2   ORI  25  
ORI  H3   H3   H  0  1  N  N  N  19.384   -9.866  -19.016  -4.156   2.214  -0.034  H3   ORI  26  
ORI  H4   H4   H  0  1  N  N  N  20.381  -10.996  -20.981  -1.772   2.813  -0.009  H4   ORI  27  
ORI  H5   H5   H  0  1  N  N  N  19.250  -14.964  -23.949   2.100   2.604   0.023  H5   ORI  28  
ORI  H6   H6   H  0  1  N  N  N  20.115  -16.119  -25.919   4.473   3.195   0.048  H6   ORI  29  
ORI  H7   H7   H  0  1  N  N  N  21.581  -16.159  -27.572   6.859   1.671  -0.836  H7   ORI  30  
ORI  H8   H8   H  0  1  N  N  N  23.815  -13.401  -27.491   6.863  -0.909   0.030  H8   ORI  31  
ORI  H9   H9   H  0  1  N  N  N  24.851  -11.305  -26.687   6.210  -3.257   0.002  H9   ORI  32  
ORI  H10  H10  H  0  1  N  N  N  23.999  -10.151  -24.690   3.840  -3.905  -0.024  H10  ORI  33  
ORI  H11  H11  H  0  1  N  N  N  22.075  -11.045  -23.418   2.084  -2.211  -0.012  H11  ORI  34  
ORI  H12  H12  H  0  1  N  N  N  17.696  -11.499  -15.413  -6.880  -0.671   1.484  H12  ORI  35  
#   #
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
ORI  OA1  C4   SING  N  N   1  
ORI  C6   C7   DOUB  Y  N   2  
ORI  C6   C5   SING  Y  N   3  
ORI  C4   C5   DOUB  Y  N   4  
ORI  C4   C3   SING  Y  N   5  
ORI  C7   C8   SING  Y  N   6  
ORI  C5   C10  SING  Y  N   7  
ORI  C3   C2   DOUB  Y  N   8  
ORI  C8   C9   DOUB  Y  N   9  
ORI  C10  C9   SING  Y  N  10  
ORI  C10  C1   DOUB  Y  N  11  
ORI  C2   C1   SING  Y  N  12  
ORI  C1   N1   SING  N  N  13  
ORI  N1   N2   DOUB  N  N  14  
ORI  N2   CB1  SING  N  N  15  
ORI  CB1  CB2  DOUB  Y  N  16  
ORI  CB1  CB6  SING  Y  N  17  
ORI  CB2  CB3  SING  Y  N  18  
ORI  CB6  CB5  DOUB  Y  N  19  
ORI  CB3  CB4  DOUB  Y  N  20  
ORI  CB5  CB4  SING  Y  N  21  
ORI  CB4  SB   SING  N  N  22  
ORI  OB4  SB   DOUB  N  N  23  
ORI  SB   OB2  DOUB  N  N  24  
ORI  SB   OB3  SING  N  N  25  
ORI  CB5  H1   SING  N  N  26  
ORI  CB6  H2   SING  N  N  27  
ORI  CB3  H3   SING  N  N  28  
ORI  CB2  H4   SING  N  N  29  
ORI  C2   H5   SING  N  N  30  
ORI  C3   H6   SING  N  N  31  
ORI  OA1  H7   SING  N  N  32  
ORI  C6   H8   SING  N  N  33  
ORI  C7   H9   SING  N  N  34  
ORI  C8   H10  SING  N  N  35  
ORI  C9   H11  SING  N  N  36  
ORI  OB3  H12  SING  N  N  37  
#   #
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
ORI  SMILES            ACDLabs               12.01  "O=S(=O)(O)c3ccc(/N=N/c2c1ccccc1c(O)cc2)cc3"  
ORI  InChI             InChI                 1.03   "InChI=1S/C16H12N2O4S/c19-16-10-9-15(13-3-1-2-4-14(13)16)18-17-11-5-7-12(8-6-11)23(20,21)22/h1-10,19H,(H,20,21,22)/b18-17+"  
ORI  InChIKey          InChI                 1.03   PURJGKXXWJKIQR-ISLYRVAYSA-N  
ORI  SMILES_CANONICAL  CACTVS                3.370  "Oc1ccc(N=Nc2ccc(cc2)[S](O)(=O)=O)c3ccccc13"  
ORI  SMILES            CACTVS                3.370  "Oc1ccc(N=Nc2ccc(cc2)[S](O)(=O)=O)c3ccccc13"  
ORI  SMILES_CANONICAL  "OpenEye OEToolkits"  1.7.6  "c1ccc2c(c1)c(ccc2O)/N=N/c3ccc(cc3)S(=O)(=O)O"  
ORI  SMILES            "OpenEye OEToolkits"  1.7.6  "c1ccc2c(c1)c(ccc2O)N=Nc3ccc(cc3)S(=O)(=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
ORI  "SYSTEMATIC NAME"  ACDLabs               12.01  "4-[(E)-(4-hydroxynaphthalen-1-yl)diazenyl]benzenesulfonic acid"  
ORI  "SYSTEMATIC NAME"  "OpenEye OEToolkits"  1.7.6  "4-[(E)-(4-oxidanylnaphthalen-1-yl)diazenyl]benzenesulfonic 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
ORI  "Create component"  2013-03-12  PDBJ  
ORI  "Initial release"   2014-02-12  RCSB  
ORI  "Modify synonyms"   2021-03-01  PDBE  
#
_pdbx_chem_comp_synonyms.ordinal     1
_pdbx_chem_comp_synonyms.comp_id     ORI
_pdbx_chem_comp_synonyms.name        "Orange I"
_pdbx_chem_comp_synonyms.provenance  ?
_pdbx_chem_comp_synonyms.type        ?
##
