data_VAE # _chem_comp.id VAE _chem_comp.name "3-{[(E)-1-carboxy-2-phenylethenyl]oxy}-2-hydroxybenzoic 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 2011-05-23 _chem_comp.pdbx_modified_date 2012-05-10 _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 VAE _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 3RV6 _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 VAE C C C 0 1 N N N 11.980 42.091 24.779 5.022 0.243 0.240 C VAE 1 VAE "C'" "C'" C 0 1 N N N 13.438 42.140 30.936 -1.467 -0.618 -1.199 "C'" VAE 2 VAE C1 C1 C 0 1 Y N N 12.008 42.725 26.077 3.634 -0.250 0.273 C1 VAE 3 VAE C2 C2 C 0 1 Y N N 11.684 41.978 27.211 2.576 0.598 -0.077 C2 VAE 4 VAE O2 O2 O 0 1 N N N 11.319 40.528 27.161 2.825 1.879 -0.451 O2 VAE 5 VAE C3 C3 C 0 1 Y N N 11.700 42.581 28.537 1.269 0.121 -0.042 C3 VAE 6 VAE O3 O3 O 0 1 N N N 11.339 41.633 29.482 0.237 0.938 -0.381 O3 VAE 7 VAE C4 C4 C 0 1 Y N N 12.015 43.869 28.596 1.020 -1.187 0.339 C4 VAE 8 VAE C5 C5 C 0 1 Y N N 12.296 44.634 27.393 2.067 -2.026 0.686 C5 VAE 9 VAE C6 C6 C 0 1 Y N N 12.368 44.115 26.251 3.366 -1.570 0.650 C6 VAE 10 VAE C7 C7 C 0 1 N N N 11.899 41.806 30.855 -1.025 0.444 -0.288 C7 VAE 11 VAE C8 C8 C 0 1 N N N 11.130 41.679 31.836 -1.874 0.931 0.645 C8 VAE 12 VAE C9 C9 C 0 1 Y N N 11.342 41.763 33.342 -3.307 0.602 0.579 C9 VAE 13 VAE OA OA O 0 1 N N N 11.591 40.796 24.695 6.037 -0.576 0.578 OA VAE 14 VAE OB OB O 0 1 N N N 12.298 42.761 23.835 5.252 1.388 -0.098 OB VAE 15 VAE C10 C10 C 0 1 Y N N 12.647 41.429 34.089 -3.999 0.240 1.740 C10 VAE 16 VAE C11 C11 C 0 1 Y N N 12.817 41.526 35.434 -5.342 -0.066 1.670 C11 VAE 17 VAE C12 C12 C 0 1 Y N N 11.757 41.897 36.198 -6.004 -0.017 0.455 C12 VAE 18 VAE C13 C13 C 0 1 Y N N 10.409 42.278 35.678 -5.326 0.340 -0.697 C13 VAE 19 VAE C14 C14 C 0 1 Y N N 10.251 42.187 34.150 -3.985 0.655 -0.643 C14 VAE 20 VAE "OA'" "OA'" O 0 1 N N N 13.699 43.112 31.651 -2.671 -1.201 -1.022 "OA'" VAE 21 VAE "OB'" "OB'" O 0 1 N N N 14.147 41.604 30.310 -0.749 -0.972 -2.114 "OB'" VAE 22 VAE HO2 HO2 H 0 1 N N N 11.136 40.216 28.040 2.968 1.992 -1.400 HO2 VAE 23 VAE H4 H4 H 0 1 N N N 12.063 44.358 29.558 0.005 -1.555 0.366 H4 VAE 24 VAE H5 H5 H 0 1 N N N 12.450 45.699 27.485 1.863 -3.045 0.982 H5 VAE 25 VAE H6 H6 H 0 1 N N N 12.696 44.702 25.406 4.177 -2.231 0.918 H6 VAE 26 VAE H8 H8 H 0 1 N N N 10.109 41.467 31.557 -1.501 1.561 1.439 H8 VAE 27 VAE HOA HOA H 0 1 N N N 11.612 40.517 23.787 6.930 -0.207 0.541 HOA VAE 28 VAE H10 H10 H 0 1 N N N 13.488 41.093 33.501 -3.484 0.201 2.688 H10 VAE 29 VAE H11 H11 H 0 1 N N N 13.775 41.313 35.886 -5.878 -0.346 2.565 H11 VAE 30 VAE H12 H12 H 0 1 N N N 11.900 41.918 37.268 -7.056 -0.259 0.407 H12 VAE 31 VAE H13 H13 H 0 1 N N N 9.605 42.594 36.326 -5.850 0.376 -1.641 H13 VAE 32 VAE H14 H14 H 0 1 N N N 9.309 42.446 33.690 -3.458 0.938 -1.542 H14 VAE 33 VAE "HOA'" "HOA'" H 0 0 N N N 14.622 43.325 31.572 -2.887 -1.946 -1.600 "HOA'" VAE 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 VAE C C1 SING N N 1 VAE C OA SING N N 2 VAE C OB DOUB N N 3 VAE "C'" C7 SING N N 4 VAE "C'" "OA'" SING N N 5 VAE "C'" "OB'" DOUB N N 6 VAE C1 C2 DOUB Y N 7 VAE C1 C6 SING Y N 8 VAE C2 O2 SING N N 9 VAE C2 C3 SING Y N 10 VAE C3 O3 SING N N 11 VAE C3 C4 DOUB Y N 12 VAE O3 C7 SING N N 13 VAE C4 C5 SING Y N 14 VAE C5 C6 DOUB Y N 15 VAE C7 C8 DOUB N E 16 VAE C8 C9 SING N N 17 VAE C9 C10 DOUB Y N 18 VAE C9 C14 SING Y N 19 VAE C10 C11 SING Y N 20 VAE C11 C12 DOUB Y N 21 VAE C12 C13 SING Y N 22 VAE C13 C14 DOUB Y N 23 VAE O2 HO2 SING N N 24 VAE C4 H4 SING N N 25 VAE C5 H5 SING N N 26 VAE C6 H6 SING N N 27 VAE C8 H8 SING N N 28 VAE OA HOA SING N N 29 VAE C10 H10 SING N N 30 VAE C11 H11 SING N N 31 VAE C12 H12 SING N N 32 VAE C13 H13 SING N N 33 VAE C14 H14 SING N N 34 VAE "OA'" "HOA'" 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 VAE SMILES ACDLabs 12.01 "O=C(O)c2cccc(O/C(C(=O)O)=C/c1ccccc1)c2O" VAE InChI InChI 1.03 "InChI=1S/C16H12O6/c17-14-11(15(18)19)7-4-8-12(14)22-13(16(20)21)9-10-5-2-1-3-6-10/h1-9,17H,(H,18,19)(H,20,21)/b13-9+" VAE InChIKey InChI 1.03 GJZVTQNBNWGGSJ-UKTHLTGXSA-N VAE SMILES_CANONICAL CACTVS 3.370 "OC(=O)C(\Oc1cccc(C(O)=O)c1O)=C/c2ccccc2" VAE SMILES CACTVS 3.370 "OC(=O)C(Oc1cccc(C(O)=O)c1O)=Cc2ccccc2" VAE SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "c1ccc(cc1)/C=C(\C(=O)O)/Oc2cccc(c2O)C(=O)O" VAE SMILES "OpenEye OEToolkits" 1.7.6 "c1ccc(cc1)C=C(C(=O)O)Oc2cccc(c2O)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 VAE "SYSTEMATIC NAME" ACDLabs 12.01 "3-{[(E)-1-carboxy-2-phenylethenyl]oxy}-2-hydroxybenzoic acid" VAE "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "2-oxidanyl-3-[(E)-3-oxidanyl-3-oxidanylidene-1-phenyl-prop-1-en-2-yl]oxy-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 VAE "Create component" 2011-05-23 PDBJ VAE "Modify aromatic_flag" 2011-06-04 RCSB VAE "Modify descriptor" 2011-06-04 RCSB VAE "Modify atom id" 2012-05-10 PDBJ #