data_TWO
#

_chem_comp.id                                   TWO
_chem_comp.name                                 "3,4-dimethoxybenzoic acid"
_chem_comp.type                                 NON-POLYMER
_chem_comp.pdbx_type                            HETAIN
_chem_comp.formula                              "C9 H10 O4"
_chem_comp.mon_nstd_parent_comp_id              ?
_chem_comp.pdbx_synonyms                        "VERATRIC ACID"
_chem_comp.pdbx_formal_charge                   0
_chem_comp.pdbx_initial_date                    2012-04-09
_chem_comp.pdbx_modified_date                   2021-03-01
_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                       182.173
_chem_comp.one_letter_code                      ?
_chem_comp.three_letter_code                    TWO
_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       4EGN
_chem_comp.pdbx_subcomponent_list               ?
_chem_comp.pdbx_processing_site                 PDBJ
#   #
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
TWO  O1   O1   O  0  1  N  N  N  -1.038  13.261  -24.223  -3.271  -0.910  -0.001  O1   TWO   1  
TWO  C7   C7   C  0  1  N  N  N  -1.008  13.867  -23.102  -2.737   0.182  -0.001  C7   TWO   2  
TWO  O2   O2   O  0  1  N  N  N   0.067  14.029  -22.458  -3.489   1.300   0.004  O2   TWO   3  
TWO  C5   C5   C  0  1  Y  N  N  -2.250  14.421  -22.483  -1.266   0.283  -0.001  C5   TWO   4  
TWO  C4   C4   C  0  1  Y  N  N  -2.155  15.357  -21.414  -0.484  -0.877  -0.000  C4   TWO   5  
TWO  C3   C3   C  0  1  Y  N  N  -3.295  15.904  -20.821   0.893  -0.776   0.001  C3   TWO   6  
TWO  O4   O4   O  0  1  N  N  N  -3.191  16.814  -19.797   1.657  -1.902   0.000  O4   TWO   7  
TWO  C9   C9   C  0  1  N  N  N  -2.591  16.524  -18.560   0.967  -3.154  -0.000  C9   TWO   8  
TWO  C2   C2   C  0  1  Y  N  N  -4.537  15.567  -21.334   1.501   0.479   0.001  C2   TWO   9  
TWO  O3   O3   O  0  1  N  N  N  -5.615  16.089  -20.740   2.855   0.575   0.001  O3   TWO  10  
TWO  C8   C8   C  0  1  N  N  N  -6.904  15.654  -21.132   3.412   1.891   0.001  C8   TWO  11  
TWO  C1   C1   C  0  1  Y  N  N  -4.637  14.630  -22.388   0.725   1.629   0.000  C1   TWO  12  
TWO  C6   C6   C  0  1  Y  N  N  -3.501  14.092  -22.986  -0.650   1.537  -0.006  C6   TWO  13  
TWO  H1   H1   H  0  1  N  N  N   0.787  13.640  -22.940  -4.449   1.183   0.008  H1   TWO  14  
TWO  H2   H2   H  0  1  N  N  N  -1.180  15.650  -21.054  -0.956  -1.848   0.000  H2   TWO  15  
TWO  H3   H3   H  0  1  N  N  N  -2.633  17.413  -17.914   0.342  -3.224  -0.890  H3   TWO  16  
TWO  H4   H4   H  0  1  N  N  N  -3.129  15.695  -18.077   1.692  -3.968  -0.000  H4   TWO  17  
TWO  H5   H5   H  0  1  N  N  N  -1.541  16.237  -18.720   0.342  -3.224   0.890  H5   TWO  18  
TWO  H6   H6   H  0  1  N  N  N  -7.666  16.186  -20.543   3.080   2.426  -0.889  H6   TWO  19  
TWO  H7   H7   H  0  1  N  N  N  -7.053  15.866  -22.201   3.080   2.426   0.891  H7   TWO  20  
TWO  H8   H8   H  0  1  N  N  N  -6.995  14.572  -20.957   4.500   1.826   0.001  H8   TWO  21  
TWO  H9   H9   H  0  1  N  N  N  -5.613  14.326  -22.736   1.199   2.599   0.001  H9   TWO  22  
TWO  H10  H10  H  0  1  N  N  N  -3.592  13.426  -23.832  -1.252   2.434  -0.011  H10  TWO  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
TWO  O1  C7   DOUB  N  N   1  
TWO  C7  C5   SING  N  N   2  
TWO  C7  O2   SING  N  N   3  
TWO  C6  C5   DOUB  Y  N   4  
TWO  C6  C1   SING  Y  N   5  
TWO  C5  C4   SING  Y  N   6  
TWO  C1  C2   DOUB  Y  N   7  
TWO  C4  C3   DOUB  Y  N   8  
TWO  C2  C3   SING  Y  N   9  
TWO  C2  O3   SING  N  N  10  
TWO  C8  O3   SING  N  N  11  
TWO  C3  O4   SING  N  N  12  
TWO  O4  C9   SING  N  N  13  
TWO  O2  H1   SING  N  N  14  
TWO  C4  H2   SING  N  N  15  
TWO  C9  H3   SING  N  N  16  
TWO  C9  H4   SING  N  N  17  
TWO  C9  H5   SING  N  N  18  
TWO  C8  H6   SING  N  N  19  
TWO  C8  H7   SING  N  N  20  
TWO  C8  H8   SING  N  N  21  
TWO  C1  H9   SING  N  N  22  
TWO  C6  H10  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
TWO  SMILES            ACDLabs               12.01  "O=C(O)c1cc(OC)c(OC)cc1"  
TWO  InChI             InChI                 1.03   "InChI=1S/C9H10O4/c1-12-7-4-3-6(9(10)11)5-8(7)13-2/h3-5H,1-2H3,(H,10,11)"  
TWO  InChIKey          InChI                 1.03   DAUAQNGYDSHRET-UHFFFAOYSA-N  
TWO  SMILES_CANONICAL  CACTVS                3.370  "COc1ccc(cc1OC)C(O)=O"  
TWO  SMILES            CACTVS                3.370  "COc1ccc(cc1OC)C(O)=O"  
TWO  SMILES_CANONICAL  "OpenEye OEToolkits"  1.7.6  "COc1ccc(cc1OC)C(=O)O"  
TWO  SMILES            "OpenEye OEToolkits"  1.7.6  "COc1ccc(cc1OC)C(=O)O"  
#   #
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
TWO  "SYSTEMATIC NAME"  ACDLabs               12.01  "3,4-dimethoxybenzoic acid"  
TWO  "SYSTEMATIC NAME"  "OpenEye OEToolkits"  1.7.6  "3,4-dimethoxybenzoic 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
TWO  "Create component"  2012-04-09  PDBJ  
TWO  "Initial release"   2013-02-15  RCSB  
TWO  "Modify synonyms"   2021-03-01  PDBE  
#
_pdbx_chem_comp_synonyms.ordinal     1
_pdbx_chem_comp_synonyms.comp_id     TWO
_pdbx_chem_comp_synonyms.name        "VERATRIC ACID"
_pdbx_chem_comp_synonyms.provenance  ?
_pdbx_chem_comp_synonyms.type        ?
##
