data_FH8
#

_chem_comp.id                                   FH8
_chem_comp.name                                 "5-carboxy methylrhodamine"
_chem_comp.type                                 NON-POLYMER
_chem_comp.pdbx_type                            HETAIN
_chem_comp.formula                              "C25 H23 N2 O5"
_chem_comp.mon_nstd_parent_comp_id              ?
_chem_comp.pdbx_synonyms                        ?
_chem_comp.pdbx_formal_charge                   1
_chem_comp.pdbx_initial_date                    2018-07-04
_chem_comp.pdbx_modified_date                   2019-07-12
_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                       431.461
_chem_comp.one_letter_code                      ?
_chem_comp.three_letter_code                    FH8
_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       6GZK
_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
FH8  O3    O1   O  0  1  N  N  N   -7.755  -3.520   -9.413  -6.250  -1.050  -1.668  O3    FH8   1  
FH8  O5    O2   O  0  1  N  N  N   -9.102   5.091   -6.081   2.849   0.190  -0.170  O5    FH8   2  
FH8  OE    O3   O  0  1  N  N  N   -9.114  -0.905   -5.139  -2.328   0.784   3.135  OE    FH8   3  
FH8  C02   C1   C  0  1  N  N  N   -9.622   0.057   -6.076  -1.575   0.515   2.050  C02   FH8   4  
FH8  O2    O4   O  0  1  N  N  N  -10.589   0.789   -5.908  -0.368   0.639   2.103  O2    FH8   5  
FH8  C13   C2   C  0  1  Y  N  N   -8.850   0.123   -7.391  -2.218   0.071   0.797  C13   FH8   6  
FH8  C14   C3   C  0  1  Y  N  N   -8.645  -1.098   -8.113  -3.599  -0.072   0.733  C14   FH8   7  
FH8  C15   C4   C  0  1  Y  N  N   -7.980  -1.125   -9.293  -4.200  -0.493  -0.454  C15   FH8   8  
FH8  C03   C5   C  0  1  N  N  N   -7.721  -2.388  -10.092  -5.668  -0.645  -0.523  C03   FH8   9  
FH8  O4    O5   O  0  1  N  N  N   -7.501  -2.307  -11.298  -6.351  -0.404   0.453  O4    FH8  10  
FH8  C16   C6   C  0  1  Y  N  N   -7.464   0.056   -9.809  -3.416  -0.770  -1.578  C16   FH8  11  
FH8  C11   C7   C  0  1  Y  N  N   -7.618   1.248   -9.159  -2.046  -0.630  -1.522  C11   FH8  12  
FH8  C12   C8   C  0  1  Y  N  N   -8.320   1.297   -7.935  -1.433  -0.206  -0.342  C12   FH8  13  
FH8  C01   C9   C  0  1  N  N  N   -8.519   2.658   -7.325   0.033  -0.056  -0.284  C01   FH8  14  
FH8  C34   C10  C  0  1  N  N  N   -9.356   3.575   -7.937   0.636   1.214  -0.304  C34   FH8  15  
FH8  C33   C11  C  0  1  N  N  N   -9.955   3.382   -9.222  -0.153   2.383  -0.381  C33   FH8  16  
FH8  C32   C12  C  0  1  N  N  N  -10.799   4.353   -9.783   0.441   3.597  -0.399  C32   FH8  17  
FH8  C31   C13  C  0  1  N  N  N  -11.105   5.526   -9.062   1.899   3.700  -0.339  C31   FH8  18  
FH8  N2    N1   N  1  1  N  N  N  -11.949   6.442   -9.580   2.479   4.893  -0.357  N2    FH8  19  
FH8  C311  C14  C  0  0  N  N  N  -12.391   7.597   -8.837   1.660   6.105  -0.436  C311  FH8  20  
FH8  C321  C15  C  0  0  N  N  N  -12.572   6.245  -10.888   3.939   4.998  -0.296  C321  FH8  21  
FH8  C36   C16  C  0  1  N  N  N  -10.533   5.717   -7.788   2.690   2.534  -0.262  C36   FH8  22  
FH8  C35   C17  C  0  1  N  N  N   -9.648   4.801   -7.308   2.095   1.307  -0.243  C35   FH8  23  
FH8  C25   C18  C  0  1  Y  N  N   -8.226   4.194   -5.461   2.308  -1.046  -0.148  C25   FH8  24  
FH8  C26   C19  C  0  1  Y  N  N   -7.725   4.588   -4.245   3.133  -2.159  -0.071  C26   FH8  25  
FH8  C21   C20  C  0  1  Y  N  N   -6.852   3.733   -3.558   2.579  -3.431  -0.049  C21   FH8  26  
FH8  N3    N2   N  0  1  N  N  N   -6.267   4.110   -2.435   3.410  -4.543   0.028  N3    FH8  27  
FH8  C211  C21  C  0  0  N  N  N   -6.504   5.459   -1.878   4.863  -4.370   0.085  C211  FH8  28  
FH8  C221  C22  C  0  0  N  N  N   -5.290   3.238   -1.716   2.831  -5.889   0.053  C221  FH8  29  
FH8  C22   C23  C  0  1  Y  N  N   -6.591   2.499   -4.123   1.194  -3.603  -0.101  C22   FH8  30  
FH8  C23   C24  C  0  1  Y  N  N   -7.136   2.097   -5.323   0.370  -2.520  -0.179  C23   FH8  31  
FH8  C24   C25  C  0  1  Y  N  N   -7.945   2.958   -6.057   0.913  -1.228  -0.202  C24   FH8  32  
FH8  H1    H1   H  0  1  N  N  N   -7.584  -4.247  -10.000  -7.213  -1.135  -1.666  H1    FH8  33  
FH8  H2    H2   H  0  1  N  N  N   -9.646  -0.893   -4.352  -1.863   1.072   3.932  H2    FH8  34  
FH8  H14   H3   H  0  1  N  N  N   -9.031  -2.021   -7.706  -4.206   0.141   1.601  H14   FH8  35  
FH8  H16   H4   H  0  1  N  N  N   -6.928   0.032  -10.746  -3.887  -1.095  -2.494  H16   FH8  36  
FH8  H11   H5   H  0  1  N  N  N   -7.203   2.152   -9.581  -1.447  -0.846  -2.394  H11   FH8  37  
FH8  H33   H6   H  0  1  N  N  N   -9.754   2.473   -9.770  -1.229   2.306  -0.426  H33   FH8  38  
FH8  H32   H7   H  0  1  N  N  N  -11.215   4.202  -10.768  -0.161   4.492  -0.458  H32   FH8  39  
FH8  H313  H8   H  0  0  N  N  N  -11.857   7.642   -7.876   1.411   6.442   0.570  H313  FH8  40  
FH8  H311  H9   H  0  0  N  N  N  -12.180   8.508   -9.416   2.216   6.886  -0.954  H311  FH8  41  
FH8  H312  H10  H  0  0  N  N  N  -13.473   7.522   -8.652   0.742   5.888  -0.983  H312  FH8  42  
FH8  H321  H11  H  0  0  N  N  N  -13.219   7.104  -11.120   4.346   4.988  -1.308  H321  FH8  43  
FH8  H322  H12  H  0  0  N  N  N  -11.790   6.157  -11.657   4.216   5.930   0.197  H322  FH8  44  
FH8  H323  H13  H  0  0  N  N  N  -13.175   5.325  -10.872   4.341   4.156   0.266  H323  FH8  45  
FH8  H36   H14  H  0  1  N  N  N  -10.795   6.583   -7.198   3.767   2.613  -0.219  H36   FH8  46  
FH8  H26   H15  H  0  1  N  N  N   -8.000   5.544   -3.823   4.205  -2.035  -0.030  H26   FH8  47  
FH8  H211  H16  H  0  0  N  N  N   -5.931   5.578   -0.947   5.180  -4.289   1.125  H211  FH8  48  
FH8  H212  H17  H  0  0  N  N  N   -6.182   6.218   -2.606   5.350  -5.229  -0.377  H212  FH8  49  
FH8  H213  H18  H  0  0  N  N  N   -7.576   5.585   -1.667   5.142  -3.462  -0.451  H213  FH8  50  
FH8  H221  H19  H  0  0  N  N  N   -4.934   3.754   -0.812   2.255  -6.054  -0.857  H221  FH8  51  
FH8  H222  H20  H  0  0  N  N  N   -5.780   2.295   -1.431   3.631  -6.627   0.115  H222  FH8  52  
FH8  H223  H21  H  0  0  N  N  N   -4.436   3.023   -2.376   2.178  -5.988   0.920  H223  FH8  53  
FH8  H22   H22  H  0  1  N  N  N   -5.932   1.821   -3.602   0.775  -4.598  -0.083  H22   FH8  54  
FH8  H23   H23  H  0  1  N  N  N   -6.933   1.104   -5.697  -0.701  -2.658  -0.220  H23   FH8  55  
#   #
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
FH8  O4    C03   DOUB  N  N   1  
FH8  C321  N2    SING  N  N   2  
FH8  C03   O3    SING  N  N   3  
FH8  C03   C15   SING  N  N   4  
FH8  C16   C15   DOUB  Y  N   5  
FH8  C16   C11   SING  Y  N   6  
FH8  C32   C33   DOUB  N  N   7  
FH8  C32   C31   SING  N  N   8  
FH8  N2    C31   DOUB  N  N   9  
FH8  N2    C311  SING  N  N  10  
FH8  C15   C14   SING  Y  N  11  
FH8  C33   C34   SING  N  N  12  
FH8  C11   C12   DOUB  Y  N  13  
FH8  C31   C36   SING  N  N  14  
FH8  C14   C13   DOUB  Y  N  15  
FH8  C34   C01   DOUB  N  N  16  
FH8  C34   C35   SING  N  N  17  
FH8  C12   C13   SING  Y  N  18  
FH8  C12   C01   SING  N  N  19  
FH8  C36   C35   DOUB  N  N  20  
FH8  C13   C02   SING  N  N  21  
FH8  C01   C24   SING  N  N  22  
FH8  C35   O5    SING  N  N  23  
FH8  O5    C25   SING  N  N  24  
FH8  C02   O2    DOUB  N  N  25  
FH8  C02   OE    SING  N  N  26  
FH8  C24   C25   DOUB  Y  N  27  
FH8  C24   C23   SING  Y  N  28  
FH8  C25   C26   SING  Y  N  29  
FH8  C23   C22   DOUB  Y  N  30  
FH8  C26   C21   DOUB  Y  N  31  
FH8  C22   C21   SING  Y  N  32  
FH8  C21   N3    SING  N  N  33  
FH8  N3    C211  SING  N  N  34  
FH8  N3    C221  SING  N  N  35  
FH8  O3    H1    SING  N  N  36  
FH8  OE    H2    SING  N  N  37  
FH8  C14   H14   SING  N  N  38  
FH8  C16   H16   SING  N  N  39  
FH8  C11   H11   SING  N  N  40  
FH8  C33   H33   SING  N  N  41  
FH8  C32   H32   SING  N  N  42  
FH8  C311  H313  SING  N  N  43  
FH8  C311  H311  SING  N  N  44  
FH8  C311  H312  SING  N  N  45  
FH8  C321  H321  SING  N  N  46  
FH8  C321  H322  SING  N  N  47  
FH8  C321  H323  SING  N  N  48  
FH8  C36   H36   SING  N  N  49  
FH8  C26   H26   SING  N  N  50  
FH8  C211  H211  SING  N  N  51  
FH8  C211  H212  SING  N  N  52  
FH8  C211  H213  SING  N  N  53  
FH8  C221  H221  SING  N  N  54  
FH8  C221  H222  SING  N  N  55  
FH8  C221  H223  SING  N  N  56  
FH8  C22   H22   SING  N  N  57  
FH8  C23   H23   SING  N  N  58  
#   #
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
FH8  InChI             InChI                 1.03   "InChI=1S/C25H22N2O5/c1-26(2)15-6-9-18-21(12-15)32-22-13-16(27(3)4)7-10-19(22)23(18)17-8-5-14(24(28)29)11-20(17)25(30)31/h5-13H,1-4H3,(H-,28,29,30,31)/p+1"  
FH8  InChIKey          InChI                 1.03   YMZMTOFQCVHHFB-UHFFFAOYSA-O  
FH8  SMILES_CANONICAL  CACTVS                3.385  "CN(C)c1ccc2c(OC3=CC(C=CC3=C2c4ccc(cc4C(O)=O)C(O)=O)=[N+](C)C)c1"  
FH8  SMILES            CACTVS                3.385  "CN(C)c1ccc2c(OC3=CC(C=CC3=C2c4ccc(cc4C(O)=O)C(O)=O)=[N+](C)C)c1"  
FH8  SMILES_CANONICAL  "OpenEye OEToolkits"  2.0.6  "CN(C)c1ccc2c(c1)OC3=CC(=[N+](C)C)C=CC3=C2c4ccc(cc4C(=O)O)C(=O)O"  
FH8  SMILES            "OpenEye OEToolkits"  2.0.6  "CN(C)c1ccc2c(c1)OC3=CC(=[N+](C)C)C=CC3=C2c4ccc(cc4C(=O)O)C(=O)O"  
#
_pdbx_chem_comp_identifier.comp_id          FH8
_pdbx_chem_comp_identifier.type             "SYSTEMATIC NAME"
_pdbx_chem_comp_identifier.program          "OpenEye OEToolkits"
_pdbx_chem_comp_identifier.program_version  2.0.6
_pdbx_chem_comp_identifier.identifier       "[9-(2,4-dicarboxyphenyl)-6-(dimethylamino)xanthen-3-ylidene]-dimethyl-azanium"
#   #
loop_
_pdbx_chem_comp_audit.comp_id
_pdbx_chem_comp_audit.action_type
_pdbx_chem_comp_audit.date
_pdbx_chem_comp_audit.processing_site
FH8  "Create component"  2018-07-04  EBI   
FH8  "Initial release"   2019-07-17  RCSB  
##
