data_VE2
# 
_chem_comp.id                                    VE2 
_chem_comp.name                                  "5-[(E)-2-(3-carboxy-4-oxidanyl-phenyl)ethenyl]-2-oxidanyl-benzoic acid" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C16 H12 O6" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2023-07-21 
_chem_comp.pdbx_modified_date                    2025-01-17 
_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                        300.263 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     VE2 
_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        8K4K 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  PDBJ 
_chem_comp.pdbx_pcm                              ? 
# 
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.pdbx_backbone_atom_flag 
_chem_comp_atom.pdbx_n_terminal_atom_flag 
_chem_comp_atom.pdbx_c_terminal_atom_flag 
_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 
VE2 C10 C1  C 0 1 Y N N N N N -13.214 -0.602 8.766  -3.340 2.088  0.009  C10 VE2 1  
VE2 C11 C2  C 0 1 Y N N N N N -12.399 0.252  9.491  -4.451 1.257  0.009  C11 VE2 2  
VE2 C13 C3  C 0 1 Y N N N N N -12.852 1.500  9.848  -4.286 -0.136 0.007  C13 VE2 3  
VE2 C14 C4  C 0 1 N N N N N N -11.882 2.372  10.638 -5.465 -1.021 0.007  C14 VE2 4  
VE2 C17 C5  C 0 1 Y N N N N N -14.134 1.924  9.491  -3.003 -0.681 0.005  C17 VE2 5  
VE2 C18 C6  C 0 1 Y N N N N N -19.094 2.063  7.800  2.071  -1.551 -0.001 C18 VE2 6  
VE2 C02 C7  C 0 1 N N N N N N -20.505 5.883  9.182  5.465  1.021  0.009  C02 VE2 7  
VE2 C03 C8  C 0 1 Y N N N N N -20.028 4.524  8.675  4.286  0.136  0.009  C03 VE2 8  
VE2 C04 C9  C 0 1 Y N N N N N -18.770 4.104  9.025  3.003  0.681  0.000  C04 VE2 9  
VE2 C05 C10 C 0 1 Y N N N N N -18.300 2.880  8.593  1.894  -0.163 0.001  C05 VE2 10 
VE2 C06 C11 C 0 1 N N N N N N -16.884 2.497  9.032  0.534  0.407  0.003  C06 VE2 11 
VE2 C07 C12 C 0 1 N N N N N N -16.385 1.472  8.335  -0.534 -0.407 0.003  C07 VE2 12 
VE2 C08 C13 C 0 1 Y N N N N N -14.952 1.064  8.764  -1.894 0.163  0.005  C08 VE2 13 
VE2 C09 C14 C 0 1 Y N N N N N -14.493 -0.199 8.405  -2.071 1.551  0.002  C09 VE2 14 
VE2 C19 C15 C 0 1 Y N N N N N -20.376 2.489  7.445  3.340  -2.088 0.002  C19 VE2 15 
VE2 C20 C16 C 0 1 Y N N N N N -20.835 3.725  7.887  4.451  -1.257 0.008  C20 VE2 16 
VE2 O01 O1  O 0 1 N N N N N N -19.691 6.618  9.796  5.304  2.359  -0.001 O01 VE2 17 
VE2 O12 O2  O 0 1 N N N N N N -11.102 -0.123 9.877  -5.698 1.792  0.010  O12 VE2 18 
VE2 O15 O3  O 0 1 N N N N N N -12.164 3.571  10.898 -6.583 -0.544 0.008  O15 VE2 19 
VE2 O16 O4  O 0 1 N N N N N N -10.785 1.875  11.015 -5.304 -2.359 0.006  O16 VE2 20 
VE2 O21 O5  O 0 1 N N N N N N -22.104 4.197  7.553  5.698  -1.792 0.011  O21 VE2 21 
VE2 O22 O6  O 0 1 N N N N N N -21.689 6.261  8.986  6.583  0.544  0.016  O22 VE2 22 
VE2 H1  H1  H 0 1 N N N N N N -12.855 -1.580 8.482  -3.470 3.161  0.010  H1  VE2 23 
VE2 H2  H2  H 0 1 N N N N N N -14.485 2.905  9.775  -2.868 -1.753 0.005  H2  VE2 24 
VE2 H3  H3  H 0 1 N N N N N N -18.724 1.107  7.461  1.211  -2.204 -0.001 H3  VE2 25 
VE2 H4  H4  H 0 1 N N N N N N -18.145 4.733  9.641  2.868  1.753  -0.007 H4  VE2 26 
VE2 H5  H5  H 0 1 N N N N N N -16.346 3.002  9.821  0.397  1.478  0.004  H5  VE2 27 
VE2 H7  H7  H 0 1 N N N N N N -16.929 0.974  7.546  -0.397 -1.478 0.002  H7  VE2 28 
VE2 H9  H9  H 0 1 N N N N N N -15.131 -0.866 7.845  -1.211 2.204  -0.002 H9  VE2 29 
VE2 H10 H10 H 0 1 N N N N N N -21.007 1.863  6.831  3.470  -3.161 0.001  H10 VE2 30 
VE2 H11 H11 H 0 1 N N N N N N -20.121 7.427  10.048 6.107  2.898  -0.001 H11 VE2 31 
VE2 H12 H12 H 0 1 N N N N N N -10.698 0.586  10.363 -6.060 1.948  -0.873 H12 VE2 32 
VE2 H13 H13 H 0 1 N N N N N N -10.283 2.532  11.482 -6.107 -2.898 0.005  H13 VE2 33 
VE2 H14 H14 H 0 1 N N N N N N -22.254 5.033  7.979  6.062  -1.945 -0.871 H14 VE2 34 
# 
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 
VE2 C19 C18 DOUB Y N 1  
VE2 C19 C20 SING Y N 2  
VE2 O21 C20 SING N N 3  
VE2 C18 C05 SING Y N 4  
VE2 C20 C03 DOUB Y N 5  
VE2 C07 C08 SING N N 6  
VE2 C07 C06 DOUB N E 7  
VE2 C09 C08 DOUB Y N 8  
VE2 C09 C10 SING Y N 9  
VE2 C05 C04 DOUB Y N 10 
VE2 C05 C06 SING N N 11 
VE2 C03 C04 SING Y N 12 
VE2 C03 C02 SING N N 13 
VE2 C08 C17 SING Y N 14 
VE2 C10 C11 DOUB Y N 15 
VE2 O22 C02 DOUB N N 16 
VE2 C02 O01 SING N N 17 
VE2 C17 C13 DOUB Y N 18 
VE2 C11 C13 SING Y N 19 
VE2 C11 O12 SING N N 20 
VE2 C13 C14 SING N N 21 
VE2 C14 O15 DOUB N N 22 
VE2 C14 O16 SING N N 23 
VE2 C10 H1  SING N N 24 
VE2 C17 H2  SING N N 25 
VE2 C18 H3  SING N N 26 
VE2 C04 H4  SING N N 27 
VE2 C06 H5  SING N N 28 
VE2 C07 H7  SING N N 29 
VE2 C09 H9  SING N N 30 
VE2 C19 H10 SING N N 31 
VE2 O01 H11 SING N N 32 
VE2 O12 H12 SING N N 33 
VE2 O16 H13 SING N N 34 
VE2 O21 H14 SING N N 35 
# 
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 
VE2 InChI            InChI                1.06  "InChI=1S/C16H12O6/c17-13-5-3-9(7-11(13)15(19)20)1-2-10-4-6-14(18)12(8-10)16(21)22/h1-8,17-18H,(H,19,20)(H,21,22)/b2-1+" 
VE2 InChIKey         InChI                1.06  SEOGGUVUVSSDJX-OWOJBTEDSA-N                                                                                              
VE2 SMILES_CANONICAL CACTVS               3.385 "OC(=O)c1cc(ccc1O)/C=C/c2ccc(O)c(c2)C(O)=O"                                                                              
VE2 SMILES           CACTVS               3.385 "OC(=O)c1cc(ccc1O)C=Cc2ccc(O)c(c2)C(O)=O"                                                                                
VE2 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "c1cc(c(cc1/C=C/c2ccc(c(c2)C(=O)O)O)C(=O)O)O"                                                                            
VE2 SMILES           "OpenEye OEToolkits" 2.0.7 "c1cc(c(cc1C=Cc2ccc(c(c2)C(=O)O)O)C(=O)O)O"                                                                              
# 
_pdbx_chem_comp_identifier.comp_id           VE2 
_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        "5-[(~{E})-2-(3-carboxy-4-oxidanyl-phenyl)ethenyl]-2-oxidanyl-benzoic 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 
VE2 "Create component" 2023-07-21 PDBJ 
VE2 "Initial release"  2025-01-22 RCSB 
# 
