data_RDH
#

_chem_comp.id                                   RDH
_chem_comp.name                                 "3-[(1-Carboxyvinyl)oxy]benzoic acid"
_chem_comp.type                                 non-polymer
_chem_comp.pdbx_type                            HETAIN
_chem_comp.formula                              "C10 H8 O5"
_chem_comp.mon_nstd_parent_comp_id              ?
_chem_comp.pdbx_synonyms                        "3-(3-oxidanyl-3-oxidanylidene-prop-1-en-2-yl)oxybenzoic acid"
_chem_comp.pdbx_formal_charge                   0
_chem_comp.pdbx_initial_date                    2020-09-25
_chem_comp.pdbx_modified_date                   2021-10-01
_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                       208.168
_chem_comp.one_letter_code                      ?
_chem_comp.three_letter_code                    RDH
_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       7AHR
_chem_comp.pdbx_subcomponent_list               ?
_chem_comp.pdbx_processing_site                 PDBE
#   #
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
RDH  C01  C1   C  0  1  N  N  N  -1.373   0.032  76.513  -2.896   0.068   1.682  C01  RDH   1  
RDH  C02  C2   C  0  1  N  N  N  -0.060   0.110  76.597  -2.310   0.302   0.507  C02  RDH   2  
RDH  C04  C3   C  0  1  Y  N  N   1.705  -1.245  77.499  -0.259   1.341   0.128  C04  RDH   3  
RDH  C05  C4   C  0  1  Y  N  N   1.480  -1.031  78.850   0.489   2.468  -0.188  C05  RDH   4  
RDH  C06  C5   C  0  1  Y  N  N   2.510  -1.219  79.760   1.855   2.368  -0.375  C06  RDH   5  
RDH  C07  C6   C  0  1  Y  N  N   3.761  -1.629  79.327   2.485   1.147  -0.250  C07  RDH   6  
RDH  C08  C7   C  0  1  Y  N  N   3.980  -1.854  77.976   1.743   0.008   0.067  C08  RDH   7  
RDH  C09  C8   C  0  1  N  N  N   5.345  -2.306  77.468   2.414  -1.301   0.202  C09  RDH   8  
RDH  C12  C9   C  0  1  Y  N  N   2.952  -1.663  77.068   0.364   0.111   0.256  C12  RDH   9  
RDH  C13  C10  C  0  1  N  N  N   0.608   1.481  76.707  -2.431  -0.679  -0.586  C13  RDH  10  
RDH  O03  O1   O  0  1  N  N  N   0.688  -1.074  76.553  -1.600   1.446   0.317  O03  RDH  11  
RDH  O10  O2   O  0  1  N  N  N   6.192  -2.792  78.262   3.746  -1.397   0.019  O10  RDH  12  
RDH  O11  O3   O  0  1  N  N  N   5.618  -2.198  76.242   1.766  -2.290   0.478  O11  RDH  13  
RDH  O14  O4   O  0  1  N  N  N  -0.097   2.527  76.671  -1.897  -0.466  -1.656  O14  RDH  14  
RDH  O15  O5   O  0  1  N  N  N   1.858   1.575  76.839  -3.135  -1.813  -0.398  O15  RDH  15  
RDH  H1   H1   H  0  1  N  N  N  -1.969   0.933  76.522  -2.740   0.746   2.509  H1   RDH  16  
RDH  H2   H2   H  0  1  N  N  N  -1.853  -0.932  76.435  -3.531  -0.797   1.806  H2   RDH  17  
RDH  H3   H3   H  0  1  N  N  N   0.505  -0.719  79.193   0.001   3.427  -0.287  H3   RDH  18  
RDH  H4   H4   H  0  1  N  N  N   2.336  -1.045  80.812   2.430   3.249  -0.620  H4   RDH  19  
RDH  H5   H5   H  0  1  N  N  N   4.561  -1.773  80.038   3.553   1.073  -0.398  H5   RDH  20  
RDH  H6   H6   H  0  1  N  N  N   3.124  -1.841  76.017  -0.216  -0.767   0.502  H6   RDH  21  
RDH  H7   H7   H  0  1  N  N  N   6.978  -3.026  77.783   4.140  -2.274   0.117  H7   RDH  22  
RDH  H8   H8   H  0  1  N  N  N   2.103   2.491  76.896  -3.186  -2.427  -1.143  H8   RDH  23  
#   #
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
RDH  O11  C09  DOUB  N  N   1  
RDH  C01  C02  DOUB  N  N   2  
RDH  O03  C02  SING  N  N   3  
RDH  O03  C04  SING  N  N   4  
RDH  C02  C13  SING  N  N   5  
RDH  O14  C13  DOUB  N  N   6  
RDH  C13  O15  SING  N  N   7  
RDH  C12  C04  DOUB  Y  N   8  
RDH  C12  C08  SING  Y  N   9  
RDH  C09  C08  SING  N  N  10  
RDH  C09  O10  SING  N  N  11  
RDH  C04  C05  SING  Y  N  12  
RDH  C08  C07  DOUB  Y  N  13  
RDH  C05  C06  DOUB  Y  N  14  
RDH  C07  C06  SING  Y  N  15  
RDH  C01  H1   SING  N  N  16  
RDH  C01  H2   SING  N  N  17  
RDH  C05  H3   SING  N  N  18  
RDH  C06  H4   SING  N  N  19  
RDH  C07  H5   SING  N  N  20  
RDH  C12  H6   SING  N  N  21  
RDH  O10  H7   SING  N  N  22  
RDH  O15  H8   SING  N  N  23  
#   #
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
RDH  InChI             InChI                 1.03   "InChI=1S/C10H8O5/c1-6(9(11)12)15-8-4-2-3-7(5-8)10(13)14/h2-5H,1H2,(H,11,12)(H,13,14)"  
RDH  InChIKey          InChI                 1.03   HGVAHYJMDVROLE-UHFFFAOYSA-N  
RDH  SMILES_CANONICAL  CACTVS                3.385  "OC(=O)C(=C)Oc1cccc(c1)C(O)=O"  
RDH  SMILES            CACTVS                3.385  "OC(=O)C(=C)Oc1cccc(c1)C(O)=O"  
RDH  SMILES_CANONICAL  "OpenEye OEToolkits"  2.0.7  "C=C(C(=O)O)Oc1cccc(c1)C(=O)O"  
RDH  SMILES            "OpenEye OEToolkits"  2.0.7  "C=C(C(=O)O)Oc1cccc(c1)C(=O)O"  
#
_pdbx_chem_comp_identifier.comp_id          RDH
_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       "3-(3-oxidanyl-3-oxidanylidene-prop-1-en-2-yl)oxybenzoic acid"
#
_pdbx_chem_comp_synonyms.ordinal     1
_pdbx_chem_comp_synonyms.comp_id     RDH
_pdbx_chem_comp_synonyms.name        "3-(3-oxidanyl-3-oxidanylidene-prop-1-en-2-yl)oxybenzoic acid"
_pdbx_chem_comp_synonyms.provenance  ?
_pdbx_chem_comp_synonyms.type        ?
#   #
loop_
_pdbx_chem_comp_audit.comp_id
_pdbx_chem_comp_audit.action_type
_pdbx_chem_comp_audit.date
_pdbx_chem_comp_audit.processing_site
RDH  "Create component"  2020-09-25  PDBE  
RDH  "Modify synonyms"   2021-03-01  PDBE  
RDH  "Initial release"   2021-10-06  RCSB  
##
