data_RVB # _chem_comp.id RVB _chem_comp.name "3-{[(1Z)-1-carboxy-3-methylbut-1-en-1-yl]oxy}-2-hydroxybenzoic acid" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C13 H14 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 266.247 _chem_comp.one_letter_code ? _chem_comp.three_letter_code RVB _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 3RV7 _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 RVB C10 C10 C 0 1 N N N -1.331 -46.690 30.839 2.872 2.151 1.837 C10 RVB 1 RVB C11 C11 C 0 1 N N N -3.646 -47.220 30.322 3.818 2.721 -0.404 C11 RVB 2 RVB "OA'" "OA'" O 0 1 N N N -1.568 -52.114 30.777 1.422 -2.521 -1.009 "OA'" RVB 3 RVB OA OA O 0 1 N N N 1.597 -51.100 23.836 -5.026 0.063 0.577 OA RVB 4 RVB "OB'" "OB'" O 0 1 N N N -3.358 -51.694 29.668 3.482 -2.354 -0.197 "OB'" RVB 5 RVB OB OB O 0 1 N N N -0.382 -50.557 23.809 -4.060 1.082 -1.143 OB RVB 6 RVB O2 O2 O 0 1 N N N -1.535 -49.978 25.807 -1.597 1.050 -1.587 O2 RVB 7 RVB C8 C8 C 0 1 N N N -1.970 -48.985 30.639 3.046 0.414 0.076 C8 RVB 8 RVB C5 C5 C 0 1 Y N N 1.678 -50.923 27.923 -1.210 -1.271 1.816 C5 RVB 9 RVB C4 C4 C 0 1 Y N N 0.561 -50.513 28.601 -0.090 -0.928 1.077 C4 RVB 10 RVB C6 C6 C 0 1 Y N N 1.720 -51.016 26.553 -2.460 -0.844 1.425 C6 RVB 11 RVB O3 O3 O 0 1 N N N -1.662 -49.764 28.379 0.889 0.181 -0.783 O3 RVB 12 RVB "C'" "C'" C 0 1 N N N -2.224 -51.379 30.043 2.302 -1.813 -0.561 "C'" RVB 13 RVB C C C 0 1 N N N 0.611 -50.783 24.447 -3.939 0.400 -0.145 C RVB 14 RVB C7 C7 C 0 1 N N N -1.647 -50.072 29.665 2.079 -0.364 -0.416 C7 RVB 15 RVB C2 C2 C 0 1 Y N N -0.477 -50.302 26.500 -1.470 0.288 -0.471 C2 RVB 16 RVB C3 C3 C 0 1 Y N N -0.524 -50.193 27.849 -0.215 -0.151 -0.063 C3 RVB 17 RVB C1 C1 C 0 1 Y N N 0.620 -50.697 25.816 -2.603 -0.059 0.277 C1 RVB 18 RVB C9 C9 C 0 1 N N N -2.212 -47.631 30.073 2.780 1.874 0.335 C9 RVB 19 RVB H10 H10 H 0 1 N N N -0.277 -46.962 30.679 2.764 3.220 2.017 H10 RVB 20 RVB H10A H10A H 0 0 N N N -1.501 -45.661 30.489 2.078 1.613 2.355 H10A RVB 21 RVB H10B H10B H 0 0 N N N -1.568 -46.756 31.911 3.840 1.816 2.210 H10B RVB 22 RVB H11 H11 H 0 1 N N N -4.321 -47.892 29.773 3.695 2.588 -1.479 H11 RVB 23 RVB H11A H11A H 0 0 N N N -3.863 -47.282 31.399 3.678 3.771 -0.149 H11A RVB 24 RVB H11B H11B H 0 0 N N N -3.796 -46.187 29.976 4.819 2.406 -0.110 H11B RVB 25 RVB HOA HOA H 0 1 N N N 1.403 -51.116 22.906 -5.880 0.387 0.261 HOA RVB 26 RVB "HOB'" "HOB'" H 0 0 N N N -3.589 -52.540 30.033 3.581 -3.309 -0.311 "HOB'" RVB 27 RVB HO2 HO2 H 0 1 N N N -1.363 -50.116 24.883 -1.731 0.540 -2.398 HO2 RVB 28 RVB H8 H8 H 0 1 N N N -2.025 -49.173 31.701 4.019 -0.004 0.289 H8 RVB 29 RVB H5 H5 H 0 1 N N N 2.561 -51.184 28.488 -1.103 -1.881 2.701 H5 RVB 30 RVB H4 H4 H 0 1 N N N 0.544 -50.447 29.679 0.886 -1.268 1.392 H4 RVB 31 RVB H6 H6 H 0 1 N N N 2.624 -51.342 26.061 -3.329 -1.115 2.006 H6 RVB 32 RVB H9 H9 H 0 1 N N N -1.979 -47.602 28.998 1.782 2.130 -0.021 H9 RVB 33 # 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 RVB C10 C9 SING N N 1 RVB C11 C9 SING N N 2 RVB "OA'" "C'" DOUB N N 3 RVB OA C SING N N 4 RVB "OB'" "C'" SING N N 5 RVB OB C DOUB N N 6 RVB O2 C2 SING N N 7 RVB C8 C7 DOUB N Z 8 RVB C8 C9 SING N N 9 RVB C5 C4 DOUB Y N 10 RVB C5 C6 SING Y N 11 RVB C4 C3 SING Y N 12 RVB C6 C1 DOUB Y N 13 RVB O3 C7 SING N N 14 RVB O3 C3 SING N N 15 RVB "C'" C7 SING N N 16 RVB C C1 SING N N 17 RVB C2 C3 DOUB Y N 18 RVB C2 C1 SING Y N 19 RVB C10 H10 SING N N 20 RVB C10 H10A SING N N 21 RVB C10 H10B SING N N 22 RVB C11 H11 SING N N 23 RVB C11 H11A SING N N 24 RVB C11 H11B SING N N 25 RVB OA HOA SING N N 26 RVB "OB'" "HOB'" SING N N 27 RVB O2 HO2 SING N N 28 RVB C8 H8 SING N N 29 RVB C5 H5 SING N N 30 RVB C4 H4 SING N N 31 RVB C6 H6 SING N N 32 RVB C9 H9 SING N N 33 # 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 RVB SMILES ACDLabs 12.01 "O=C(O)c1cccc(O/C(C(=O)O)=C\C(C)C)c1O" RVB InChI InChI 1.03 "InChI=1S/C13H14O6/c1-7(2)6-10(13(17)18)19-9-5-3-4-8(11(9)14)12(15)16/h3-7,14H,1-2H3,(H,15,16)(H,17,18)/b10-6-" RVB InChIKey InChI 1.03 JVNCGLFIPFSTSG-POHAHGRESA-N RVB SMILES_CANONICAL CACTVS 3.370 "CC(C)\C=C(/Oc1cccc(C(O)=O)c1O)C(O)=O" RVB SMILES CACTVS 3.370 "CC(C)C=C(Oc1cccc(C(O)=O)c1O)C(O)=O" RVB SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "CC(C)/C=C(/C(=O)O)\Oc1cccc(c1O)C(=O)O" RVB SMILES "OpenEye OEToolkits" 1.7.6 "CC(C)C=C(C(=O)O)Oc1cccc(c1O)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 RVB "SYSTEMATIC NAME" ACDLabs 12.01 "3-{[(1Z)-1-carboxy-3-methylbut-1-en-1-yl]oxy}-2-hydroxybenzoic acid" RVB "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "3-[(Z)-4-methyl-1-oxidanyl-1-oxidanylidene-pent-2-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 RVB "Create component" 2011-05-12 PDBJ RVB "Modify aromatic_flag" 2011-06-04 RCSB RVB "Modify descriptor" 2011-06-04 RCSB RVB "Modify atom id" 2012-05-10 PDBJ #