data_RVC # _chem_comp.id RVC _chem_comp.name "3-{[(Z)-1-carboxy-2-cyclopropylethenyl]oxy}-2-hydroxybenzoic acid" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C13 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 2012-05-10 _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 264.231 _chem_comp.one_letter_code ? _chem_comp.three_letter_code RVC _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 3RV8 _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 RVC "OB'" "OB'" O 0 1 N N N -1.508 -7.471 30.691 -1.415 2.645 0.752 "OB'" RVC 1 RVC OB OB O 0 1 N N N 1.378 -5.965 23.732 4.987 -0.141 -0.663 OB RVC 2 RVC "OA'" "OA'" O 0 1 N N N -3.459 -6.974 29.895 -3.500 2.369 0.038 "OA'" RVC 3 RVC OA OA O 0 1 N N N -0.765 -5.666 23.794 4.080 -0.910 1.212 OA RVC 4 RVC O2 O2 O 0 1 N N N -1.868 -4.998 25.854 1.633 -0.813 1.726 O2 RVC 5 RVC C8 C8 C 0 1 N N N -2.258 -4.147 30.805 -3.064 -0.410 0.140 C8 RVC 6 RVC C5 C5 C 0 1 Y N N 1.560 -6.067 27.854 1.129 1.013 -1.953 C5 RVC 7 RVC C4 C4 C 0 1 Y N N 0.443 -5.661 28.581 0.034 0.777 -1.138 C4 RVC 8 RVC C6 C6 C 0 1 Y N N 1.530 -6.114 26.461 2.392 0.643 -1.546 C6 RVC 9 RVC C10 C10 C 0 1 N N N -2.391 -1.581 30.923 -2.892 -2.575 -1.283 C10 RVC 10 RVC C11 C11 C 0 1 N N N -3.818 -2.103 30.885 -3.986 -2.807 -0.239 C11 RVC 11 RVC O3 O3 O 0 1 N N N -1.848 -4.894 28.519 -0.881 -0.063 0.889 O3 RVC 12 RVC "C'" "C'" C 0 1 N N N -2.282 -6.646 30.160 -2.307 1.883 0.436 "C'" RVC 13 RVC C C C 0 1 N N N 0.327 -5.797 24.388 3.925 -0.373 0.133 C RVC 14 RVC C7 C7 C 0 1 N N N -1.790 -5.234 29.835 -2.084 0.427 0.487 C7 RVC 15 RVC C2 C2 C 0 1 Y N N -0.732 -5.352 26.511 1.468 -0.214 0.519 C2 RVC 16 RVC C3 C3 C 0 1 Y N N -0.710 -5.302 27.896 0.198 0.166 0.094 C3 RVC 17 RVC C1 C1 C 0 1 Y N N 0.374 -5.754 25.776 2.575 0.025 -0.306 C1 RVC 18 RVC C9 C9 C 0 1 N N N -2.717 -2.845 30.145 -2.803 -1.893 0.084 C9 RVC 19 RVC HOB HOB H 0 1 N N N 1.175 -5.969 22.804 5.852 -0.419 -0.333 HOB RVC 20 RVC "HOA'" "HOA'" H 0 0 N N N -3.604 -7.875 30.158 -3.598 3.330 0.021 "HOA'" RVC 21 RVC HO2 HO2 H 0 1 N N N -1.757 -5.152 24.923 1.570 -1.778 1.698 HO2 RVC 22 RVC H8 H8 H 0 1 N N N -2.264 -4.288 31.876 -4.044 -0.025 -0.100 H8 RVC 23 RVC H5 H5 H 0 1 N N N 2.462 -6.349 28.377 0.991 1.486 -2.914 H5 RVC 24 RVC H4 H4 H 0 1 N N N 0.474 -5.626 29.660 -0.952 1.071 -1.465 H4 RVC 25 RVC H6 H6 H 0 1 N N N 2.405 -6.430 25.913 3.242 0.830 -2.186 H6 RVC 26 RVC H10 H10 H 0 1 N N N -2.129 -0.657 30.386 -2.204 -3.396 -1.482 H10 RVC 27 RVC H10A H10A H 0 0 N N N -1.807 -1.643 31.853 -3.140 -1.951 -2.141 H10A RVC 28 RVC H11 H11 H 0 1 N N N -4.267 -2.543 31.788 -4.954 -2.336 -0.410 H11 RVC 29 RVC H11A H11A H 0 0 N N N -4.589 -1.557 30.321 -4.018 -3.782 0.249 H11A RVC 30 RVC H9 H9 H 0 1 N N N -2.706 -2.794 29.046 -2.055 -2.266 0.784 H9 RVC 31 # 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 RVC "OB'" "C'" DOUB N N 1 RVC OB C SING N N 2 RVC "OA'" "C'" SING N N 3 RVC OA C DOUB N N 4 RVC O2 C2 SING N N 5 RVC C8 C7 DOUB N Z 6 RVC C8 C9 SING N N 7 RVC C5 C4 DOUB Y N 8 RVC C5 C6 SING Y N 9 RVC C4 C3 SING Y N 10 RVC C6 C1 DOUB Y N 11 RVC C10 C11 SING N N 12 RVC C10 C9 SING N N 13 RVC C11 C9 SING N N 14 RVC O3 C7 SING N N 15 RVC O3 C3 SING N N 16 RVC "C'" C7 SING N N 17 RVC C C1 SING N N 18 RVC C2 C3 DOUB Y N 19 RVC C2 C1 SING Y N 20 RVC OB HOB SING N N 21 RVC "OA'" "HOA'" SING N N 22 RVC O2 HO2 SING N N 23 RVC C8 H8 SING N N 24 RVC C5 H5 SING N N 25 RVC C4 H4 SING N N 26 RVC C6 H6 SING N N 27 RVC C10 H10 SING N N 28 RVC C10 H10A SING N N 29 RVC C11 H11 SING N N 30 RVC C11 H11A SING N N 31 RVC C9 H9 SING N N 32 # 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 RVC SMILES ACDLabs 12.01 "O=C(O)c2c(O)c(O\C(=C/C1CC1)C(=O)O)ccc2" RVC InChI InChI 1.03 "InChI=1S/C13H12O6/c14-11-8(12(15)16)2-1-3-9(11)19-10(13(17)18)6-7-4-5-7/h1-3,6-7,14H,4-5H2,(H,15,16)(H,17,18)/b10-6-" RVC InChIKey InChI 1.03 RBBOJHGNWUPRCK-POHAHGRESA-N RVC SMILES_CANONICAL CACTVS 3.370 "OC(=O)C(/Oc1cccc(C(O)=O)c1O)=C/C2CC2" RVC SMILES CACTVS 3.370 "OC(=O)C(Oc1cccc(C(O)=O)c1O)=CC2CC2" RVC SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "c1cc(c(c(c1)O/C(=C\C2CC2)/C(=O)O)O)C(=O)O" RVC SMILES "OpenEye OEToolkits" 1.7.6 "c1cc(c(c(c1)OC(=CC2CC2)C(=O)O)O)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 RVC "SYSTEMATIC NAME" ACDLabs 12.01 "3-{[(Z)-1-carboxy-2-cyclopropylethenyl]oxy}-2-hydroxybenzoic acid" RVC "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "3-[(Z)-1-cyclopropyl-3-oxidanyl-3-oxidanylidene-prop-1-en-2-yl]oxy-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 RVC "Create component" 2011-05-12 PDBJ RVC "Modify aromatic_flag" 2011-06-04 RCSB RVC "Modify descriptor" 2011-06-04 RCSB RVC "Modify atom id" 2012-05-10 PDBJ #