data_RVE # _chem_comp.id RVE _chem_comp.name "3-[(1-carboxyethenyl)oxy]-2-hydroxybenzoic acid" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C10 H8 O6" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2011-07-19 _chem_comp.pdbx_modified_date 2012-05-25 _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 224.167 _chem_comp.one_letter_code ? _chem_comp.three_letter_code RVE _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 3ST6 _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 RVE C8 C8 C 0 1 N N N -38.598 -40.134 11.350 3.292 -1.030 1.465 CAA RVE 1 RVE "OA'" "OA'" O 0 1 N N N -41.413 -38.995 13.331 4.434 0.647 -0.485 OAB RVE 2 RVE OB OB O 0 1 N N N -38.172 -38.232 6.535 -3.688 -1.233 -0.463 OAC RVE 3 RVE "OB'" "OB'" O 0 1 N N N -39.401 -39.206 13.964 2.521 0.521 -1.605 OAD RVE 4 RVE OA OA O 0 1 N N N -39.243 -39.217 4.907 -4.429 0.833 -0.127 OAE RVE 5 RVE O2 O2 O 0 1 N N N -38.935 -38.454 8.925 -1.286 -1.907 -0.275 OAF RVE 6 RVE C5 C5 C 0 1 Y N N -41.846 -40.990 7.620 -0.455 2.033 0.675 CAG RVE 7 RVE C4 C4 C 0 1 Y N N -41.732 -40.614 8.941 0.568 1.101 0.618 CAH RVE 8 RVE C6 C6 C 0 1 Y N N -40.962 -40.452 6.744 -1.755 1.658 0.416 CAI RVE 9 RVE O3 O3 O 0 1 N N N -40.734 -39.442 10.699 1.304 -1.129 0.248 OAJ RVE 10 RVE "C'" "C'" C 0 1 N N N -40.247 -39.224 13.102 3.171 0.200 -0.630 CAK RVE 11 RVE C C C 0 1 N N N -39.011 -39.019 6.120 -3.437 -0.077 -0.183 CAL RVE 12 RVE C7 C7 C 0 1 N N N -39.830 -39.607 11.657 2.578 -0.678 0.394 CAM RVE 13 RVE C3 C3 C 0 1 Y N N -40.739 -39.797 9.410 0.294 -0.219 0.301 CAN RVE 14 RVE C2 C2 C 0 1 Y N N -39.878 -39.261 8.506 -1.014 -0.614 0.037 CAO RVE 15 RVE C1 C1 C 0 1 Y N N -39.978 -39.602 7.155 -2.048 0.329 0.095 CAP RVE 16 RVE H8 H8 H 0 1 N N N -37.871 -40.298 12.132 4.330 -0.741 1.541 HAA RVE 17 RVE H8A H8A H 0 1 N N N -38.357 -40.384 10.327 2.830 -1.601 2.257 HAAA RVE 18 RVE "HOA'" "HOA'" H 0 0 N N N -41.524 -38.811 14.256 4.779 1.221 -1.183 HOAB RVE 19 RVE HOA HOA H 0 1 N N N -38.673 -38.668 4.381 -5.324 0.520 -0.317 HOAE RVE 20 RVE HO2 HO2 H 0 1 N N N -38.415 -38.162 8.185 -1.483 -2.463 0.491 HOAF RVE 21 RVE HAG HAG H 0 1 N N N -42.607 -41.684 7.296 -0.232 3.060 0.928 HAG RVE 22 RVE HAH HAH H 0 1 N N N -42.465 -40.983 9.643 1.584 1.405 0.822 HAH RVE 23 RVE HAI HAI H 0 1 N N N -41.039 -40.702 5.696 -2.548 2.389 0.463 HAI RVE 24 # 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 RVE C8 C7 DOUB N N 1 RVE "OA'" "C'" SING N N 2 RVE OB C DOUB N N 3 RVE "OB'" "C'" DOUB N N 4 RVE OA C SING N N 5 RVE O2 C2 SING N N 6 RVE C5 C4 DOUB Y N 7 RVE C5 C6 SING Y N 8 RVE C4 C3 SING Y N 9 RVE C6 C1 DOUB Y N 10 RVE O3 C7 SING N N 11 RVE O3 C3 SING N N 12 RVE "C'" C7 SING N N 13 RVE C C1 SING N N 14 RVE C3 C2 DOUB Y N 15 RVE C2 C1 SING Y N 16 RVE C8 H8 SING N N 17 RVE C8 H8A SING N N 18 RVE "OA'" "HOA'" SING N N 19 RVE OA HOA SING N N 20 RVE O2 HO2 SING N N 21 RVE C5 HAG SING N N 22 RVE C4 HAH SING N N 23 RVE C6 HAI SING N N 24 # 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 RVE SMILES ACDLabs 12.01 "O=C(O)c1cccc(O/C(C(=O)O)=C)c1O" RVE InChI InChI 1.03 "InChI=1S/C10H8O6/c1-5(9(12)13)16-7-4-2-3-6(8(7)11)10(14)15/h2-4,11H,1H2,(H,12,13)(H,14,15)" RVE InChIKey InChI 1.03 RFJWXQPFGYFIBS-UHFFFAOYSA-N RVE SMILES_CANONICAL CACTVS 3.370 "OC(=O)C(=C)Oc1cccc(C(O)=O)c1O" RVE SMILES CACTVS 3.370 "OC(=O)C(=C)Oc1cccc(C(O)=O)c1O" RVE SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "C=C(C(=O)O)Oc1cccc(c1O)C(=O)O" RVE SMILES "OpenEye OEToolkits" 1.7.6 "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 RVE "SYSTEMATIC NAME" ACDLabs 12.01 "3-[(1-carboxyethenyl)oxy]-2-hydroxybenzoic acid" RVE "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "2-oxidanyl-3-(3-oxidanyl-3-oxidanylidene-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 RVE "Create component" 2011-07-19 PDBJ RVE "Modify atom id" 2012-02-10 PDBJ #