data_RVD # _chem_comp.id RVD _chem_comp.name "3-{[(1Z)-1-carboxybut-1-en-1-yl]oxy}-2-hydroxybenzoic acid" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C12 H12 O6" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2011-05-12 _chem_comp.pdbx_modified_date 2012-05-04 _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 252.220 _chem_comp.one_letter_code ? _chem_comp.three_letter_code RVD _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 3RV9 _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 RVD CAA CAA C 0 1 N N N 37.232 4.940 32.176 -3.983 -2.914 -0.516 CAA RVD 1 RVD OAB OAB O 0 1 N N N 36.991 -0.394 31.599 -1.782 2.017 1.383 OAB RVD 2 RVD OAC OAC O 0 1 N N N 39.244 -0.052 25.936 4.917 0.205 -0.394 OAC RVD 3 RVD OAD OAD O 0 1 N N N 37.815 -0.114 33.550 -3.765 1.975 0.385 OAD RVD 4 RVD OAE OAE O 0 1 N N N 41.305 -0.879 26.158 3.918 -1.233 0.971 OAE RVD 5 RVD OAF OAF O 0 1 N N N 38.306 1.055 28.074 1.437 -1.416 1.240 OAF RVD 6 RVD CAG CAG C 0 1 N N N 38.069 2.846 32.531 -3.120 -0.590 -0.577 CAG RVD 7 RVD CAH CAH C 0 1 Y N N 41.810 0.249 30.174 1.104 1.626 -1.545 CAH RVD 8 RVD CAI CAI C 0 1 Y N N 40.727 0.901 30.816 -0.033 1.067 -0.986 CAI RVD 9 RVD CAJ CAJ C 0 1 Y N N 41.680 -0.123 28.807 2.354 1.174 -1.180 CAJ RVD 10 RVD CAK CAK C 0 1 N N N 38.455 4.073 32.021 -2.838 -2.014 -0.985 CAK RVD 11 RVD OAL OAL O 0 1 N N N 38.477 1.769 30.560 -1.048 -0.494 0.492 OAL RVD 12 RVD CAM CAM C 0 1 N N N 37.610 0.285 32.388 -2.578 1.414 0.690 CAM RVD 13 RVD CAN CAN C 0 1 N N N 40.327 -0.291 26.607 3.813 -0.340 0.153 CAN RVD 14 RVD CAO CAO C 0 1 N N N 38.073 1.670 31.814 -2.245 0.071 0.184 CAO RVD 15 RVD CAP CAP C 0 1 Y N N 39.436 0.790 28.725 1.328 -0.418 0.326 CAP RVD 16 RVD CAQ CAQ C 0 1 Y N N 39.550 1.155 30.090 0.073 0.049 -0.053 CAQ RVD 17 RVD CAR CAR C 0 1 Y N N 40.487 0.134 28.061 2.478 0.146 -0.240 CAR RVD 18 RVD HAA HAA H 0 1 N N N 37.446 5.949 31.792 -3.822 -3.927 -0.885 HAA RVD 19 RVD HAAA HAAA H 0 0 N N N 36.398 4.502 31.609 -4.014 -2.925 0.573 HAAA RVD 20 RVD HAAB HAAB H 0 0 N N N 36.960 5.003 33.240 -4.927 -2.532 -0.903 HAAB RVD 21 RVD HOAC HOAC H 0 0 N N N 39.332 -0.401 25.057 5.770 -0.147 -0.105 HOAC RVD 22 RVD HOAD HOAD H 0 0 N N N 37.422 -0.971 33.665 -3.938 2.857 0.740 HOAD RVD 23 RVD HOAF HOAF H 0 0 N N N 38.379 0.754 27.176 1.442 -2.303 0.856 HOAF RVD 24 RVD HAG HAG H 0 1 N N N 37.743 2.808 33.560 -4.029 -0.106 -0.901 HAG RVD 25 RVD HAH HAH H 0 1 N N N 42.721 0.038 30.715 1.011 2.416 -2.275 HAH RVD 26 RVD HAI HAI H 0 1 N N N 40.805 1.199 31.851 -1.008 1.428 -1.278 HAI RVD 27 RVD HAJ HAJ H 0 1 N N N 42.508 -0.615 28.317 3.237 1.613 -1.620 HAJ RVD 28 RVD HAK HAK H 0 1 N N N 38.754 3.990 30.966 -1.905 -2.345 -0.528 HAK RVD 29 RVD HAKA HAKA H 0 0 N N N 39.309 4.485 32.578 -2.752 -2.071 -2.070 HAKA RVD 30 # 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 RVD CAA CAK SING N N 1 RVD OAB CAM DOUB N N 2 RVD OAC CAN SING N N 3 RVD OAD CAM SING N N 4 RVD OAE CAN DOUB N N 5 RVD OAF CAP SING N N 6 RVD CAG CAK SING N N 7 RVD CAG CAO DOUB N N 8 RVD CAH CAI DOUB Y N 9 RVD CAH CAJ SING Y N 10 RVD CAI CAQ SING Y N 11 RVD CAJ CAR DOUB Y N 12 RVD OAL CAO SING N N 13 RVD OAL CAQ SING N Z 14 RVD CAM CAO SING N N 15 RVD CAN CAR SING N N 16 RVD CAP CAQ DOUB Y N 17 RVD CAP CAR SING Y N 18 RVD CAA HAA SING N N 19 RVD CAA HAAA SING N N 20 RVD CAA HAAB SING N N 21 RVD OAC HOAC SING N N 22 RVD OAD HOAD SING N N 23 RVD OAF HOAF SING N N 24 RVD CAG HAG SING N N 25 RVD CAH HAH SING N N 26 RVD CAI HAI SING N N 27 RVD CAJ HAJ SING N N 28 RVD CAK HAK SING N N 29 RVD CAK HAKA SING N N 30 # 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 RVD SMILES ACDLabs 12.01 "O=C(O)c1cccc(O/C(C(=O)O)=C\CC)c1O" RVD SMILES_CANONICAL CACTVS 3.370 "CC\C=C(/Oc1cccc(C(O)=O)c1O)C(O)=O" RVD SMILES CACTVS 3.370 "CCC=C(Oc1cccc(C(O)=O)c1O)C(O)=O" RVD SMILES_CANONICAL "OpenEye OEToolkits" 1.7.2 "CC/C=C(/C(=O)O)\Oc1cccc(c1O)C(=O)O" RVD SMILES "OpenEye OEToolkits" 1.7.2 "CCC=C(C(=O)O)Oc1cccc(c1O)C(=O)O" RVD InChI InChI 1.03 "InChI=1S/C12H12O6/c1-2-4-9(12(16)17)18-8-6-3-5-7(10(8)13)11(14)15/h3-6,13H,2H2,1H3,(H,14,15)(H,16,17)/b9-4-" RVD InChIKey InChI 1.03 NMNSLXCRMLAOLT-WTKPLQERSA-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 RVD "SYSTEMATIC NAME" ACDLabs 12.01 "3-{[(1Z)-1-carboxybut-1-en-1-yl]oxy}-2-hydroxybenzoic acid" RVD "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.2 "2-oxidanyl-3-[(Z)-1-oxidanyl-1-oxidanylidene-pent-2-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 RVD "Create component" 2011-05-12 PDBJ RVD "Modify aromatic_flag" 2011-06-04 RCSB RVD "Modify descriptor" 2011-06-04 RCSB #