data_LYE
#

_chem_comp.id                                   LYE
_chem_comp.name                                 "bromophenol blue"
_chem_comp.type                                 non-polymer
_chem_comp.pdbx_type                            HETAIN
_chem_comp.formula                              "C19 H10 Br4 O5 S"
_chem_comp.mon_nstd_parent_comp_id              ?
_chem_comp.pdbx_synonyms                        ?
_chem_comp.pdbx_formal_charge                   0
_chem_comp.pdbx_initial_date                    2019-09-27
_chem_comp.pdbx_modified_date                   2020-09-04
_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                       669.961
_chem_comp.one_letter_code                      ?
_chem_comp.three_letter_code                    LYE
_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       6SYD
_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
LYE  C02   C1   C   0  1  Y  N  N  -12.568  -11.165   3.291  -0.919  -5.181  -0.435  C02   LYE   1  
LYE  C04   C2   C   0  1  Y  N  N  -14.124  -12.620   4.395  -0.928  -3.095   0.740  C04   LYE   2  
LYE  C07   C3   C   0  1  N  N  N  -16.357  -11.786   5.220  -0.103  -1.019  -0.359  C07   LYE   3  
LYE  C08   C4   C   0  1  N  N  N  -17.469  -11.715   4.519  -1.163  -0.090  -0.449  C08   LYE   4  
LYE  C01   C5   C   0  1  Y  N  N  -13.455  -10.111   3.430  -0.383  -4.565  -1.553  C01   LYE   5  
LYE  C03   C6   C   0  1  Y  N  N  -12.902  -12.420   3.773  -1.190  -4.447   0.707  C03   LYE   6  
LYE  C05   C7   C   0  1  Y  N  N  -15.011  -11.565   4.534  -0.386  -2.463  -0.386  C05   LYE   7  
LYE  C06   C8   C   0  1  Y  N  N  -14.676  -10.311   4.052  -0.115  -3.213  -1.536  C06   LYE   8  
LYE  C09   C9   C   0  1  N  N  N  -18.725  -11.107   5.140  -0.891   1.294  -0.424  C09   LYE   9  
LYE  C10   C10  C   0  1  N  N  N  -20.015  -11.025   4.327  -1.911   2.187  -0.511  C10   LYE  10  
LYE  C11   C11  C   0  1  N  N  N  -20.048  -11.550   2.892  -3.239   1.731  -0.626  C11   LYE  11  
LYE  C13   C12  C   0  1  N  N  N  -18.792  -12.157   2.272  -3.511   0.349  -0.651  C13   LYE  12  
LYE  C14   C13  C   0  1  N  N  N  -17.502  -12.239   3.086  -2.492  -0.545  -0.570  C14   LYE  13  
LYE  C17   C14  C   0  1  Y  N  N  -16.424  -11.926   6.739   1.281  -0.545  -0.240  C17   LYE  14  
LYE  C18   C15  C   0  1  Y  N  N  -17.525  -12.521   7.332   1.685   0.166   0.900  C18   LYE  15  
LYE  C19   C16  C   0  1  Y  N  N  -17.586  -12.648   8.710   2.979   0.607   1.007  C19   LYE  16  
LYE  C20   C17  C   0  1  Y  N  N  -16.544  -12.179   9.496   3.891   0.350  -0.014  C20   LYE  17  
LYE  C21   C18  C   0  1  Y  N  N  -15.443  -11.584   8.903   3.495  -0.356  -1.147  C21   LYE  18  
LYE  C22   C19  C   0  1  Y  N  N  -15.383  -11.457   7.524   2.205  -0.807  -1.262  C22   LYE  19  
LYE  O12   O1   O   0  1  N  N  N  -21.048  -11.486   2.261  -4.158   2.537  -0.704  O12   LYE  20  
LYE  O24   O2   O   0  1  N  N  N  -16.606  -12.308  10.889   5.169   0.789   0.096  O24   LYE  21  
LYE  O27   O3   O   0  1  N  N  N  -13.886  -15.356   4.231  -0.156  -2.330   3.055  O27   LYE  22  
LYE  O28   O4   O   0  1  N  N  N  -16.018  -14.578   4.777  -1.735  -0.892   1.757  O28   LYE  23  
LYE  O29   O5   O   0  1  N  N  N  -14.223  -14.368   6.495  -2.454  -2.831   2.888  O29   LYE  24  
LYE  S26   S1   S   0  1  N  N  N  -14.562  -14.265   5.027  -1.275  -2.163   2.195  S26   LYE  25  
LYE  BR3   BR1  BR  0  0  N  N  N  -18.834  -12.824   0.451  -5.294  -0.261  -0.804  BR3   LYE  26  
LYE  BR4   BR2  BR  0  0  N  N  N  -21.611  -10.253   5.115  -1.548   4.042  -0.477  BR4   LYE  27  
LYE  BR2   BR3  BR  0  0  N  N  N  -13.985  -10.928  10.003   4.741  -0.700  -2.528  BR2   LYE  28  
LYE  BR1   BR4  BR  0  0  N  N  N  -19.129  -13.482   9.541   3.526   1.566   2.542  BR1   LYE  29  
LYE  H021  H1   H   0  0  N  N  N  -11.615  -11.009   2.807  -1.131  -6.240  -0.456  H021  LYE  30  
LYE  H011  H3   H   0  0  N  N  N  -13.195   -9.133   3.053  -0.174  -5.144  -2.439  H011  LYE  31  
LYE  H031  H4   H   0  0  N  N  N  -12.210  -13.242   3.664  -1.609  -4.936   1.575  H031  LYE  32  
LYE  H061  H5   H   0  0  N  N  N  -15.367   -9.488   4.161   0.303  -2.733  -2.409  H061  LYE  33  
LYE  H091  H6   H   0  0  N  N  N  -18.701  -10.735   6.154   0.127   1.643  -0.335  H091  LYE  34  
LYE  H141  H8   H   0  0  N  N  N  -16.613  -12.668   2.647  -2.700  -1.605  -0.589  H141  LYE  35  
LYE  H181  H9   H   0  0  N  N  N  -18.336  -12.886   6.720   0.978   0.366   1.692  H181  LYE  36  
LYE  H221  H10  H   0  0  N  N  N  -14.525  -10.992   7.061   1.900  -1.357  -2.139  H221  LYE  37  
LYE  H241  H11  H   0  0  N  N  N  -15.821  -11.940  11.277   5.767   0.158   0.521  H241  LYE  38  
LYE  H3    H12  H   0  1  N  N  N  -13.643  -15.108   6.636  -2.728  -2.395   3.706  H3    LYE  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
LYE  BR3  C13   SING  N  N   1  
LYE  O12  C11   DOUB  N  N   2  
LYE  C13  C11   SING  N  N   3  
LYE  C13  C14   DOUB  N  N   4  
LYE  C11  C10   SING  N  N   5  
LYE  C14  C08   SING  N  N   6  
LYE  C02  C01   DOUB  Y  N   7  
LYE  C02  C03   SING  Y  N   8  
LYE  C01  C06   SING  Y  N   9  
LYE  C03  C04   DOUB  Y  N  10  
LYE  C06  C05   DOUB  Y  N  11  
LYE  O27  S26   DOUB  N  N  12  
LYE  C10  BR4   SING  N  N  13  
LYE  C10  C09   DOUB  N  N  14  
LYE  C04  C05   SING  Y  N  15  
LYE  C04  S26   SING  N  N  16  
LYE  C08  C09   SING  N  N  17  
LYE  C08  C07   DOUB  N  N  18  
LYE  C05  C07   SING  N  N  19  
LYE  O28  S26   DOUB  N  N  20  
LYE  S26  O29   SING  N  N  21  
LYE  C07  C17   SING  N  N  22  
LYE  C17  C18   DOUB  Y  N  23  
LYE  C17  C22   SING  Y  N  24  
LYE  C18  C19   SING  Y  N  25  
LYE  C22  C21   DOUB  Y  N  26  
LYE  C19  C20   DOUB  Y  N  27  
LYE  C19  BR1   SING  N  N  28  
LYE  C21  C20   SING  Y  N  29  
LYE  C21  BR2   SING  N  N  30  
LYE  C20  O24   SING  N  N  31  
LYE  C02  H021  SING  N  N  32  
LYE  C01  H011  SING  N  N  33  
LYE  C03  H031  SING  N  N  34  
LYE  C06  H061  SING  N  N  35  
LYE  C09  H091  SING  N  N  36  
LYE  C14  H141  SING  N  N  37  
LYE  C18  H181  SING  N  N  38  
LYE  C22  H221  SING  N  N  39  
LYE  O24  H241  SING  N  N  40  
LYE  O29  H3    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
LYE  InChI             InChI                 1.03   "InChI=1S/C19H10Br4O5S/c20-12-5-9(6-13(21)18(12)24)17(10-7-14(22)19(25)15(23)8-10)11-3-1-2-4-16(11)29(26,27)28/h1-8,24H,(H,26,27,28)"  
LYE  InChIKey          InChI                 1.03   FKNLPHIFYDXHIC-UHFFFAOYSA-N  
LYE  SMILES_CANONICAL  CACTVS                3.385  "Oc1c(Br)cc(cc1Br)C(=C2C=C(Br)C(=O)C(=C2)Br)c3ccccc3[S](O)(=O)=O"  
LYE  SMILES            CACTVS                3.385  "Oc1c(Br)cc(cc1Br)C(=C2C=C(Br)C(=O)C(=C2)Br)c3ccccc3[S](O)(=O)=O"  
LYE  SMILES_CANONICAL  "OpenEye OEToolkits"  2.0.7  "c1ccc(c(c1)C(=C2C=C(C(=O)C(=C2)Br)Br)c3cc(c(c(c3)Br)O)Br)S(=O)(=O)O"  
LYE  SMILES            "OpenEye OEToolkits"  2.0.7  "c1ccc(c(c1)C(=C2C=C(C(=O)C(=C2)Br)Br)c3cc(c(c(c3)Br)O)Br)S(=O)(=O)O"  
#
_pdbx_chem_comp_identifier.comp_id          LYE
_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       "2-[[3,5-bis(bromanyl)-4-oxidanylidene-cyclohexa-2,5-dien-1-ylidene]-[3,5-bis(bromanyl)-4-oxidanyl-phenyl]methyl]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
LYE  "Create component"  2019-09-27  EBI   
LYE  "Initial release"   2020-09-09  RCSB  
##
