data_ORE
#

_chem_comp.id                                   ORE
_chem_comp.name                                 "4-(2,7-DIFLUORO-6-HYDROXY-3-OXO-3H-XANTHEN-9-YL)ISOPHTHALIC ACID"
_chem_comp.type                                 NON-POLYMER
_chem_comp.pdbx_type                            HETAIN
_chem_comp.formula                              "C21 H10 F2 O7"
_chem_comp.mon_nstd_parent_comp_id              ?
_chem_comp.pdbx_synonyms                        "OREGON GREEN 488 CARBOXYLATE"
_chem_comp.pdbx_formal_charge                   0
_chem_comp.pdbx_initial_date                    2005-07-21
_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                       412.297
_chem_comp.one_letter_code                      ?
_chem_comp.three_letter_code                    ORE
_chem_comp.pdbx_model_coordinates_details       ?
_chem_comp.pdbx_model_coordinates_missing_flag  N
_chem_comp.pdbx_ideal_coordinates_details       ?
_chem_comp.pdbx_ideal_coordinates_missing_flag  Y
_chem_comp.pdbx_model_coordinates_db_code       2A9N
_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
ORE  O7   O7   O  0  1  N  N  N  21.132  28.921  43.241   5.806   1.130  -1.600  O7   ORE   1  
ORE  C21  C21  C  0  1  N  N  N  22.159  28.224  43.309   5.222   0.694  -0.467  C21  ORE   2  
ORE  O6   O6   O  0  1  N  N  N  22.952  28.319  44.261   5.900   0.446   0.510  O6   ORE   3  
ORE  C17  C17  C  0  1  Y  N  N  22.442  27.238  42.217   3.755   0.516  -0.413  C17  ORE   4  
ORE  C18  C18  C  0  1  Y  N  N  21.520  27.115  41.190   3.152   0.059   0.759  C18  ORE   5  
ORE  C19  C19  C  0  1  Y  N  N  21.733  26.218  40.164   1.772  -0.103   0.810  C19  ORE   6  
ORE  C20  C20  C  0  1  N  N  N  20.684  26.159  39.117   1.126  -0.580   2.050  C20  ORE   7  
ORE  O5   O5   O  0  1  N  N  N  20.553  27.141  38.361   1.875  -0.856   3.136  O5   ORE   8  
ORE  O4   O4   O  0  1  N  N  N  19.957  25.148  39.074  -0.079  -0.724   2.091  O4   ORE   9  
ORE  C16  C16  C  0  1  Y  N  N  23.601  26.450  42.227   2.976   0.801  -1.538  C16  ORE  10  
ORE  C15  C15  C  0  1  Y  N  N  23.853  25.539  41.208   1.608   0.638  -1.496  C15  ORE  11  
ORE  C14  C14  C  0  1  Y  N  N  22.957  25.371  40.160   0.991   0.187  -0.328  C14  ORE  12  
ORE  C10  C10  C  0  1  Y  N  N  23.271  24.384  39.059  -0.473   0.013  -0.285  C10  ORE  13  
ORE  C9   C9   C  0  1  Y  N  N  23.129  23.054  39.205  -1.058  -1.269  -0.329  C9   ORE  14  
ORE  C8   C8   C  0  1  Y  N  N  22.641  22.440  40.456  -0.246  -2.419  -0.417  C8   ORE  15  
ORE  C7   C7   C  0  1  Y  N  N  22.512  21.107  40.574  -0.815  -3.650  -0.460  C7   ORE  16  
ORE  F2   F2   F  0  1  N  N  N  22.065  20.604  41.688  -0.036  -4.750  -0.544  F2   ORE  17  
ORE  C6   C6   C  0  1  Y  N  N  22.812  20.146  39.469  -2.222  -3.784  -0.416  C6   ORE  18  
ORE  O3   O3   O  0  1  N  N  N  23.640  19.071  39.910  -2.729  -4.899  -0.454  O3   ORE  19  
ORE  C4   C4   C  0  1  Y  N  N  23.454  22.152  38.111  -2.469  -1.393  -0.284  C4   ORE  20  
ORE  C5   C5   C  0  1  Y  N  N  23.331  20.828  38.221  -3.039  -2.651  -0.327  C5   ORE  21  
ORE  C11  C11  C  0  1  Y  N  N  23.780  24.943  37.757  -1.370   1.166  -0.188  C11  ORE  22  
ORE  C12  C12  C  0  1  Y  N  N  23.960  26.319  37.529  -0.861   2.472  -0.145  C12  ORE  23  
ORE  C13  C13  C  0  1  Y  N  N  24.429  26.778  36.295  -1.717   3.531  -0.060  C13  ORE  24  
ORE  F1   F1   F  0  1  N  N  N  24.635  28.065  36.021  -1.226   4.789  -0.014  F1   ORE  25  
ORE  C3   C3   C  0  1  Y  N  N  24.102  23.998  36.665  -2.764   0.948  -0.153  C3   ORE  26  
ORE  O2   O2   O  0  1  Y  N  N  23.937  22.663  36.858  -3.261  -0.304  -0.199  O2   ORE  27  
ORE  C2   C2   C  0  1  Y  N  N  24.572  24.462  35.436  -3.618   2.038  -0.067  C2   ORE  28  
ORE  C1   C1   C  0  1  Y  N  N  24.738  25.823  35.226  -3.098   3.321  -0.020  C1   ORE  29  
ORE  O1   O1   O  0  1  N  N  N  25.163  26.295  34.076  -3.938   4.384   0.065  O1   ORE  30  
ORE  HO7  HO7  H  0  1  N  N  N  20.525  28.848  42.513   6.765   1.246  -1.635  HO7  ORE  31  
ORE  H18  H18  H  0  1  N  N  N  20.608  27.736  41.189   3.755  -0.161   1.627  H18  ORE  32  
ORE  HO4  HO4  H  0  1  N  N  N  19.285  25.110  38.403       ?       ?       ?  HO4  ORE  33  
ORE  H16  H16  H  0  1  N  N  N  24.327  26.548  43.051   3.448   1.151  -2.444  H16  ORE  34  
ORE  H15  H15  H  0  1  N  N  N  24.778  24.939  41.231   1.012   0.860  -2.369  H15  ORE  35  
ORE  H8   H8   H  0  1  N  N  N  22.355  23.010  41.355   0.828  -2.319  -0.452  H8   ORE  36  
ORE  H5   H5   H  0  1  N  N  N  23.650  20.309  37.301  -4.113  -2.760  -0.294  H5   ORE  37  
ORE  H12  H12  H  0  1  N  N  N  23.730  27.045  38.326   0.206   2.638  -0.175  H12  ORE  38  
ORE  H2   H2   H  0  1  N  N  N  24.813  23.750  34.628  -4.687   1.887  -0.036  H2   ORE  39  
ORE  HO1  HO1  H  0  1  N  N  N  25.363  25.676  33.383  -4.076   4.556   1.006  HO1  ORE  40  
#   #
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
ORE  O7   C21  SING  N  N   1  
ORE  O7   HO7  SING  N  N   2  
ORE  C21  O6   DOUB  N  N   3  
ORE  C21  C17  SING  N  N   4  
ORE  C17  C18  DOUB  Y  N   5  
ORE  C17  C16  SING  Y  N   6  
ORE  C18  C19  SING  Y  N   7  
ORE  C18  H18  SING  N  N   8  
ORE  C19  C20  SING  N  N   9  
ORE  C19  C14  DOUB  Y  N  10  
ORE  C20  O5   DOUB  N  N  11  
ORE  C20  O4   SING  N  N  12  
ORE  O4   HO4  SING  N  N  13  
ORE  C16  C15  DOUB  Y  N  14  
ORE  C16  H16  SING  N  N  15  
ORE  C15  C14  SING  Y  N  16  
ORE  C15  H15  SING  N  N  17  
ORE  C14  C10  SING  Y  N  18  
ORE  C10  C9   DOUB  Y  N  19  
ORE  C10  C11  SING  Y  N  20  
ORE  C9   C8   SING  Y  N  21  
ORE  C9   C4   SING  Y  N  22  
ORE  C8   C7   DOUB  Y  N  23  
ORE  C8   H8   SING  N  N  24  
ORE  C7   F2   SING  N  N  25  
ORE  C7   C6   SING  Y  N  26  
ORE  C6   O3   DOUB  N  N  27  
ORE  C6   C5   SING  Y  N  28  
ORE  C4   C5   DOUB  Y  N  29  
ORE  C4   O2   SING  Y  N  30  
ORE  C5   H5   SING  N  N  31  
ORE  C11  C12  DOUB  Y  N  32  
ORE  C11  C3   SING  Y  N  33  
ORE  C12  C13  SING  Y  N  34  
ORE  C12  H12  SING  N  N  35  
ORE  C13  F1   SING  N  N  36  
ORE  C13  C1   DOUB  Y  N  37  
ORE  C3   O2   SING  Y  N  38  
ORE  C3   C2   DOUB  Y  N  39  
ORE  C2   C1   SING  Y  N  40  
ORE  C2   H2   SING  N  N  41  
ORE  C1   O1   SING  N  N  42  
ORE  O1   HO1  SING  N  N  43  
#   #
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
ORE  SMILES            ACDLabs               10.04  "O=C(O)c4ccc(C=1c3c(OC=2C=1C=C(F)C(=O)C=2)cc(O)c(F)c3)c(C(=O)O)c4"  
ORE  SMILES_CANONICAL  CACTVS                3.341  "OC(=O)c1ccc(c(c1)C(O)=O)C2=C3C=C(F)C(=O)C=C3Oc4cc(O)c(F)cc24"  
ORE  SMILES            CACTVS                3.341  "OC(=O)c1ccc(c(c1)C(O)=O)C2=C3C=C(F)C(=O)C=C3Oc4cc(O)c(F)cc24"  
ORE  SMILES_CANONICAL  "OpenEye OEToolkits"  1.5.0  "c1cc(c(cc1C(=O)O)C(=O)O)C2=C3C=C(C(=O)C=C3Oc4c2cc(c(c4)O)F)F"  
ORE  SMILES            "OpenEye OEToolkits"  1.5.0  "c1cc(c(cc1C(=O)O)C(=O)O)C2=C3C=C(C(=O)C=C3Oc4c2cc(c(c4)O)F)F"  
ORE  InChI             InChI                 1.03   "InChI=1S/C21H10F2O7/c22-13-4-11-17(6-15(13)24)30-18-7-16(25)14(23)5-12(18)19(11)9-2-1-8(20(26)27)3-10(9)21(28)29/h1-7,24H,(H,26,27)(H,28,29)"  
ORE  InChIKey          InChI                 1.03   BRJCLSQFZSHLRL-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
ORE  "SYSTEMATIC NAME"  ACDLabs               10.04  "4-(2,7-difluoro-6-hydroxy-3-oxo-3H-xanthen-9-yl)benzene-1,3-dicarboxylic acid"  
ORE  "SYSTEMATIC NAME"  "OpenEye OEToolkits"  1.5.0  "4-(2,7-difluoro-3-hydroxy-6-oxo-xanthen-9-yl)benzene-1,3-dicarboxylic 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
ORE  "Create component"      2005-07-21  RCSB  
ORE  "Modify aromatic_flag"  2011-06-04  RCSB  
ORE  "Modify descriptor"     2011-06-04  RCSB  
ORE  "Modify synonyms"       2020-06-05  PDBE  
#
_pdbx_chem_comp_synonyms.ordinal     1
_pdbx_chem_comp_synonyms.comp_id     ORE
_pdbx_chem_comp_synonyms.name        "OREGON GREEN 488 CARBOXYLATE"
_pdbx_chem_comp_synonyms.provenance  ?
_pdbx_chem_comp_synonyms.type        ?
##
