data_ORA
#

_chem_comp.id                                   ORA
_chem_comp.name                                 "7-hydroxy-8-[(E)-phenyldiazenyl]naphthalene-1,3-disulfonic acid"
_chem_comp.type                                 NON-POLYMER
_chem_comp.pdbx_type                            HETAIN
_chem_comp.formula                              "C16 H12 N2 O7 S2"
_chem_comp.mon_nstd_parent_comp_id              ?
_chem_comp.pdbx_synonyms                        "Orange G"
_chem_comp.pdbx_formal_charge                   0
_chem_comp.pdbx_initial_date                    2010-10-27
_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                       408.406
_chem_comp.one_letter_code                      ?
_chem_comp.three_letter_code                    ORA
_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       3OVJ
_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
ORA  C1   C1   C  0  1  Y  N  N   1.640   2.483   0.032  -6.234   1.574   0.062  C1   ORA   1  
ORA  N1   N1   N  0  1  N  N  N  -0.657  -0.992   0.077  -3.023  -1.030  -0.058  N1   ORA   2  
ORA  O1   O1   O  0  1  N  N  N  -9.228  -2.782   1.069   5.352   0.734  -1.332  O1   ORA   3  
ORA  S1   S1   S  0  1  N  N  N  -8.599  -2.877  -0.419   4.881   0.592   0.108  S1   ORA   4  
ORA  C2   C2   C  0  1  Y  N  N   0.244   2.591   0.156  -6.446   0.214   0.200  C2   ORA   5  
ORA  N2   N2   N  0  1  N  N  N  -1.873  -1.185   0.039  -1.820  -0.569  -0.107  N2   ORA   6  
ORA  O2   O2   O  0  1  N  N  N  -5.506   1.344  -1.202  -1.336   1.352   1.123  O2   ORA   7  
ORA  S2   S2   S  0  1  N  N  N  -4.309   0.420  -0.619  -0.447   1.623  -0.082  S2   ORA   8  
ORA  C3   C3   C  0  1  Y  N  N   2.236   1.212  -0.032  -4.954   2.068  -0.117  C3   ORA   9  
ORA  O3   O3   O  0  1  N  N  N  -9.256  -1.714  -1.311   5.666  -0.441   0.688  O3   ORA  10  
ORA  C4   C4   C  0  1  Y  N  N  -3.848  -4.865   0.083   1.409  -3.215   0.030  C4   ORA  11  
ORA  O4   O4   O  0  1  N  N  N  -9.012  -4.293  -1.050   4.815   1.909   0.639  O4   ORA  12  
ORA  C5   C5   C  0  1  Y  N  N  -0.552   1.429   0.186  -5.380  -0.661   0.161  C5   ORA  13  
ORA  O5   O5   O  0  1  N  N  N  -3.888   1.031   0.804  -1.218   1.297  -1.230  O5   ORA  14  
ORA  C6   C6   C  0  1  Y  N  N   1.438   0.052   0.010  -3.878   1.206  -0.159  C6   ORA  15  
ORA  O6   O6   O  0  1  N  N  N  -3.104   0.527  -1.674   0.133   2.903   0.127  O6   ORA  16  
ORA  C7   C7   C  0  1  Y  N  N  -2.458  -4.809   0.191   0.130  -3.673  -0.008  C7   ORA  17  
ORA  O7   O7   O  0  1  N  N  N  -0.548  -3.602   0.287  -2.221  -3.306  -0.091  O7   ORA  18  
ORA  C8   C8   C  0  1  Y  N  N  -6.009  -3.824  -0.164   2.999  -1.352   0.063  C8   ORA  19  
ORA  C9   C9   C  0  1  Y  N  N  -6.232  -1.443  -0.439   2.169   0.896   0.014  C9   ORA  20  
ORA  C10  C10  C  0  1  Y  N  N  -4.604  -3.685  -0.080   1.681  -1.835   0.024  C10  ORA  21  
ORA  C11  C11  C  0  1  Y  N  N  -3.963  -2.399  -0.155   0.608  -0.911  -0.022  C11  ORA  22  
ORA  C12  C12  C  0  1  Y  N  N   0.031   0.144   0.097  -4.084  -0.170  -0.019  C12  ORA  23  
ORA  C13  C13  C  0  1  Y  N  N  -2.531  -2.353   0.009  -0.762  -1.421  -0.062  C13  ORA  24  
ORA  C14  C14  C  0  1  Y  N  N  -1.802  -3.571   0.163  -0.960  -2.804  -0.054  C14  ORA  25  
ORA  C15  C15  C  0  1  Y  N  N  -6.832  -2.704  -0.337   3.226  -0.009   0.059  C15  ORA  26  
ORA  C16  C16  C  0  1  Y  N  N  -4.826  -1.271  -0.385   0.877   0.461  -0.026  C16  ORA  27  
ORA  H1   H1   H  0  1  N  N  N   2.251   3.372  -0.014  -7.073   2.254   0.089  H1   ORA  28  
ORA  H2   H2   H  0  1  N  N  N  -0.218   3.564   0.228  -7.448  -0.164   0.340  H2   ORA  29  
ORA  H3   H3   H  0  1  N  N  N   3.309   1.124  -0.114  -4.796   3.131  -0.224  H3   ORA  30  
ORA  H4   H4   H  0  1  N  N  N  -4.350  -5.820   0.125   2.226  -3.920   0.069  H4   ORA  31  
ORA  H5   H5   H  0  1  N  N  N  -1.624   1.521   0.278  -5.547  -1.722   0.270  H5   ORA  32  
ORA  H6   H6   H  0  1  N  N  N   1.908  -0.920  -0.025  -2.880   1.592  -0.299  H6   ORA  33  
ORA  H7   H7   H  0  1  N  N  N  -1.888  -5.720   0.296  -0.047  -4.738  -0.002  H7   ORA  34  
ORA  HO7  HO7  H  0  1  N  N  N  -0.204  -2.717   0.255  -2.615  -3.441   0.781  HO7  ORA  35  
ORA  H8   H8   H  0  1  N  N  N  -6.453  -4.806  -0.094   3.829  -2.042   0.098  H8   ORA  36  
ORA  H9   H9   H  0  1  N  N  N  -6.861  -0.574  -0.563   2.375   1.956   0.011  H9   ORA  37  
ORA  H11  H11  H  0  1  N  N  N  -9.850  -2.064   1.105   6.258   1.060  -1.419  H11  ORA  38  
ORA  H12  H12  H  0  1  N  N  N  -5.233   1.736  -2.023  -2.089   1.953   1.200  H12  ORA  39  
#   #
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
ORA  C1   C2   DOUB  Y  N   1  
ORA  C1   C3   SING  Y  N   2  
ORA  C1   H1   SING  N  N   3  
ORA  N1   N2   DOUB  N  N   4  
ORA  N1   C12  SING  N  N   5  
ORA  O1   S1   SING  N  N   6  
ORA  S1   O3   DOUB  N  N   7  
ORA  S1   O4   DOUB  N  N   8  
ORA  S1   C15  SING  N  N   9  
ORA  C2   C5   SING  Y  N  10  
ORA  C2   H2   SING  N  N  11  
ORA  N2   C13  SING  N  N  12  
ORA  O2   S2   SING  N  N  13  
ORA  S2   O5   DOUB  N  N  14  
ORA  S2   O6   DOUB  N  N  15  
ORA  S2   C16  SING  N  N  16  
ORA  C3   C6   DOUB  Y  N  17  
ORA  C3   H3   SING  N  N  18  
ORA  C4   C7   DOUB  Y  N  19  
ORA  C4   C10  SING  Y  N  20  
ORA  C4   H4   SING  N  N  21  
ORA  C5   C12  DOUB  Y  N  22  
ORA  C5   H5   SING  N  N  23  
ORA  C6   C12  SING  Y  N  24  
ORA  C6   H6   SING  N  N  25  
ORA  C7   C14  SING  Y  N  26  
ORA  C7   H7   SING  N  N  27  
ORA  O7   C14  SING  N  N  28  
ORA  O7   HO7  SING  N  N  29  
ORA  C8   C10  DOUB  Y  N  30  
ORA  C8   C15  SING  Y  N  31  
ORA  C8   H8   SING  N  N  32  
ORA  C9   C15  DOUB  Y  N  33  
ORA  C9   C16  SING  Y  N  34  
ORA  C9   H9   SING  N  N  35  
ORA  C10  C11  SING  Y  N  36  
ORA  C11  C13  SING  Y  N  37  
ORA  C11  C16  DOUB  Y  N  38  
ORA  C13  C14  DOUB  Y  N  39  
ORA  O1   H11  SING  N  N  40  
ORA  O2   H12  SING  N  N  41  
#   #
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
ORA  SMILES            ACDLabs               12.01  "O=S(=O)(O)c3c2c(ccc(O)c2/N=N/c1ccccc1)cc(c3)S(=O)(=O)O"  
ORA  SMILES_CANONICAL  CACTVS                3.370  "Oc1ccc2cc(cc(c2c1N=Nc3ccccc3)[S](O)(=O)=O)[S](O)(=O)=O"  
ORA  SMILES            CACTVS                3.370  "Oc1ccc2cc(cc(c2c1N=Nc3ccccc3)[S](O)(=O)=O)[S](O)(=O)=O"  
ORA  SMILES_CANONICAL  "OpenEye OEToolkits"  1.7.0  "c1ccc(cc1)/N=N/c2c(ccc3c2c(cc(c3)S(=O)(=O)O)S(=O)(=O)O)O"  
ORA  SMILES            "OpenEye OEToolkits"  1.7.0  "c1ccc(cc1)N=Nc2c(ccc3c2c(cc(c3)S(=O)(=O)O)S(=O)(=O)O)O"  
ORA  InChI             InChI                 1.03   "InChI=1S/C16H12N2O7S2/c19-13-7-6-10-8-12(26(20,21)22)9-14(27(23,24)25)15(10)16(13)18-17-11-4-2-1-3-5-11/h1-9,19H,(H,20,21,22)(H,23,24,25)/b18-17+"  
ORA  InChIKey          InChI                 1.03   MPVDXIMFBOLMNW-ISLYRVAYSA-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
ORA  "SYSTEMATIC NAME"  ACDLabs               12.01  "7-hydroxy-8-[(E)-phenyldiazenyl]naphthalene-1,3-disulfonic acid"  
ORA  "SYSTEMATIC NAME"  "OpenEye OEToolkits"  1.7.0  "7-hydroxy-8-[(E)-phenyldiazenyl]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
ORA  "Create component"      2010-10-27  RCSB  
ORA  "Modify aromatic_flag"  2011-06-04  RCSB  
ORA  "Modify descriptor"     2011-06-04  RCSB  
ORA  "Modify synonyms"       2021-03-01  PDBE  
#
_pdbx_chem_comp_synonyms.ordinal     1
_pdbx_chem_comp_synonyms.comp_id     ORA
_pdbx_chem_comp_synonyms.name        "Orange G"
_pdbx_chem_comp_synonyms.provenance  ?
_pdbx_chem_comp_synonyms.type        ?
##
