data_6AN
#

_chem_comp.id                                   6AN
_chem_comp.name                                 "6-[(1E)-CYCLOHEXA-2,4-DIEN-1-YLIDENEAMINO]NAPHTHALENE-2-SULFONATE"
_chem_comp.type                                 non-polymer
_chem_comp.pdbx_type                            HETAIN
_chem_comp.formula                              "C16 H13 N O3 S"
_chem_comp.mon_nstd_parent_comp_id              ?
_chem_comp.pdbx_synonyms                        "2-ANILINONAPHTHALENE-6-SULFONIC ACID"
_chem_comp.pdbx_formal_charge                   0
_chem_comp.pdbx_initial_date                    2009-07-27
_chem_comp.pdbx_modified_date                   2020-06-17
_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                       299.344
_chem_comp.one_letter_code                      ?
_chem_comp.three_letter_code                    6AN
_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       2WOS
_chem_comp.pdbx_subcomponent_list               ?
_chem_comp.pdbx_processing_site                 EBI
#   #
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
6AN  C7    C7    C  0  1  Y  N  N  21.743  20.051  3.632   0.939  -1.611   0.039  C7    6AN   1  
6AN  C8    C8    C  0  1  Y  N  N  23.101  20.428  3.397  -0.379  -1.135  -0.013  C8    6AN   2  
6AN  C16   C16   C  0  1  Y  N  N  23.642  20.816  2.097  -1.436  -1.965  -0.429  C16   6AN   3  
6AN  C15   C15   C  0  1  Y  N  N  24.978  21.109  1.909  -2.704  -1.472  -0.468  C15   6AN   4  
6AN  C14   C14   C  0  1  Y  N  N  25.792  21.055  3.094  -2.972  -0.154  -0.102  C14   6AN   5  
6AN  S     S     S  0  1  N  N  N  27.497  21.409  2.934  -4.628   0.444  -0.168  S     6AN   6  
6AN  O3    O3    O  0  1  N  N  N  27.705  22.481  1.849  -5.259   0.173   1.191  O3    6AN   7  
6AN  O1    O1    O  0  1  N  N  N  28.141  20.161  2.317  -4.540   1.856  -0.294  O1    6AN   8  
6AN  O2    O2    O  0  1  N  N  N  28.147  21.715  4.293  -5.316  -0.379  -1.100  O2    6AN   9  
6AN  C13   C13   C  0  1  Y  N  N  25.269  20.754  4.378  -1.974   0.678   0.305  C13   6AN  10  
6AN  C12   C12   C  0  1  Y  N  N  23.931  20.417  4.525  -0.653   0.206   0.360  C12   6AN  11  
6AN  C11   C11   C  0  1  Y  N  N  23.388  20.124  5.814   0.399   1.043   0.777  C11   6AN  12  
6AN  C10   C10   C  0  1  Y  N  N  22.053  19.814  6.062   1.669   0.568   0.822  C10   6AN  13  
6AN  C9    C9    C  0  1  Y  N  N  21.209  19.734  4.933   1.955  -0.762   0.455  C9    6AN  14  
6AN  N     N     N  0  1  N  N  N  19.975  19.448  5.192   3.239  -1.217   0.509  N     6AN  15  
6AN  C6    C6    C  0  1  N  N  N  19.014  19.012  4.212   4.220  -0.480   0.032  C6    6AN  16  
6AN  C1    C1    C  0  1  N  N  N  17.608  19.171  4.366   5.619  -0.948   0.077  C1    6AN  17  
6AN  C2    C2    C  0  1  N  N  N  16.598  18.775  3.493   6.602  -0.077  -0.097  C2    6AN  18  
6AN  C3    C3    C  0  1  N  N  N  16.946  18.128  2.320   6.368   1.383  -0.326  C3    6AN  19  
6AN  C4    C4    C  0  1  N  N  N  18.338  17.936  2.072   4.962   1.694  -0.731  C4    6AN  20  
6AN  C5    C5    C  0  1  N  N  N  19.352  18.327  3.021   3.957   0.843  -0.571  C5    6AN  21  
6AN  H7    H7    H  0  1  N  N  N  21.076  20.000  2.784   1.161  -2.631  -0.238  H7    6AN  22  
6AN  H16   H16   H  0  1  N  N  N  22.972  20.876  1.252  -1.242  -2.988  -0.716  H16   6AN  23  
6AN  H15   H15   H  0  1  N  N  N  25.384  21.361  0.940  -3.513  -2.111  -0.788  H15   6AN  24  
6AN  H13   H13   H  0  1  N  N  N  25.914  20.787  5.244  -2.199   1.697   0.585  H13   6AN  25  
6AN  H3    H3    H  0  1  N  N  N  27.748  23.339  2.255  -6.178   0.465   1.263  H3    6AN  26  
6AN  H11   H11   H  0  1  N  N  N  24.062  20.144  6.658   0.195   2.065   1.062  H11   6AN  27  
6AN  H10   H10   H  0  1  N  N  N  21.684  19.644  7.063   2.470   1.217   1.144  H10   6AN  28  
6AN  H1    H1    H  0  1  N  N  N  17.284  19.660  5.273   5.839  -1.991   0.250  H1    6AN  29  
6AN  H5    H5    H  0  1  N  N  N  20.387  18.093  2.819   2.957   1.115  -0.874  H5    6AN  30  
6AN  H2    H2    H  0  1  N  N  N  15.562  18.969  3.727   7.620  -0.438  -0.071  H2    6AN  31  
6AN  H31C  H31C  H  0  0  N  N  N  16.485  17.130  2.354   6.596   1.923   0.594  H31C  6AN  32  
6AN  H32C  H32C  H  0  0  N  N  N  16.596  18.787  1.512   7.043   1.727  -1.109  H32C  6AN  33  
6AN  H4    H4    H  0  1  N  N  N  18.643  17.482  1.141   4.756   2.655  -1.178  H4    6AN  34  
#   #
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
6AN  C7   C8    SING  Y  N   1  
6AN  C7   C9    DOUB  Y  N   2  
6AN  C8   C16   SING  Y  N   3  
6AN  C8   C12   DOUB  Y  N   4  
6AN  C16  C15   DOUB  Y  N   5  
6AN  C15  C14   SING  Y  N   6  
6AN  C14  S     SING  N  N   7  
6AN  C14  C13   DOUB  Y  N   8  
6AN  S    O3    SING  N  N   9  
6AN  S    O1    DOUB  N  N  10  
6AN  S    O2    DOUB  N  N  11  
6AN  C13  C12   SING  Y  N  12  
6AN  C12  C11   SING  Y  N  13  
6AN  C11  C10   DOUB  Y  N  14  
6AN  C10  C9    SING  Y  N  15  
6AN  C9   N     SING  N  N  16  
6AN  N    C6    DOUB  N  N  17  
6AN  C6   C1    SING  N  N  18  
6AN  C6   C5    SING  N  N  19  
6AN  C1   C2    DOUB  N  N  20  
6AN  C2   C3    SING  N  N  21  
6AN  C3   C4    SING  N  N  22  
6AN  C4   C5    DOUB  N  N  23  
6AN  C7   H7    SING  N  N  24  
6AN  C16  H16   SING  N  N  25  
6AN  C15  H15   SING  N  N  26  
6AN  C13  H13   SING  N  N  27  
6AN  O3   H3    SING  N  N  28  
6AN  C11  H11   SING  N  N  29  
6AN  C10  H10   SING  N  N  30  
6AN  C1   H1    SING  N  N  31  
6AN  C5   H5    SING  N  N  32  
6AN  C2   H2    SING  N  N  33  
6AN  C3   H31C  SING  N  N  34  
6AN  C3   H32C  SING  N  N  35  
6AN  C4   H4    SING  N  N  36  
#   #
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
6AN  SMILES            ACDLabs               10.04  "O=S(=O)(O)c3ccc2cc(\N=C1/C=CCC=C1)ccc2c3"  
6AN  SMILES_CANONICAL  CACTVS                3.352  "O[S](=O)(=O)c1ccc2cc(ccc2c1)N=C3C=CCC=C3"  
6AN  SMILES            CACTVS                3.352  "O[S](=O)(=O)c1ccc2cc(ccc2c1)N=C3C=CCC=C3"  
6AN  SMILES_CANONICAL  "OpenEye OEToolkits"  1.6.1  "c1cc(cc2c1cc(cc2)S(=O)(=O)O)N=C3C=CCC=C3"  
6AN  SMILES            "OpenEye OEToolkits"  1.6.1  "c1cc(cc2c1cc(cc2)S(=O)(=O)O)N=C3C=CCC=C3"  
6AN  InChI             InChI                 1.03   "InChI=1S/C16H13NO3S/c18-21(19,20)16-9-7-12-10-15(8-6-13(12)11-16)17-14-4-2-1-3-5-14/h2-11H,1H2,(H,18,19,20)"  
6AN  InChIKey          InChI                 1.03   WXUMRSOAQINBNG-UHFFFAOYSA-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
6AN  "SYSTEMATIC NAME"  ACDLabs               10.04  "6-(cyclohexa-2,5-dien-1-ylideneamino)naphthalene-2-sulfonic acid"  
6AN  "SYSTEMATIC NAME"  "OpenEye OEToolkits"  1.6.1  "6-(1-cyclohexa-2,5-dienylideneamino)naphthalene-2-sulfonic 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
6AN  "Create component"      2009-07-27  EBI   
6AN  "Modify aromatic_flag"  2011-06-04  RCSB  
6AN  "Modify descriptor"     2011-06-04  RCSB  
6AN  "Modify synonyms"       2020-06-05  PDBE  
#
_pdbx_chem_comp_synonyms.ordinal     1
_pdbx_chem_comp_synonyms.comp_id     6AN
_pdbx_chem_comp_synonyms.name        "2-ANILINONAPHTHALENE-6-SULFONIC ACID"
_pdbx_chem_comp_synonyms.provenance  ?
_pdbx_chem_comp_synonyms.type        ?
##
