data_VCE # _chem_comp.id VCE _chem_comp.name "3-{[(E)-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 2011-05-23 _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 264.231 _chem_comp.one_letter_code ? _chem_comp.three_letter_code VCE _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 VCE "OA'" "OA'" O 0 1 N N N 46.139 -9.438 -40.361 1.233 -1.423 -1.931 "OA'" VCE 1 VCE OA OA O 0 1 N N N 48.787 -9.875 -32.474 -4.472 1.308 -0.412 OA VCE 2 VCE "OB'" "OB'" O 0 1 N N N 45.558 -8.226 -38.759 3.245 -1.339 -0.994 "OB'" VCE 3 VCE OB OB O 0 1 N N N 46.696 -9.657 -32.509 -5.237 -0.478 0.663 OB VCE 4 VCE O2 O2 O 0 1 N N N 45.487 -9.849 -34.565 -2.047 1.764 -0.823 O2 VCE 5 VCE C8 C8 C 0 1 N N N 44.286 -11.541 -38.384 2.744 1.038 0.298 C8 VCE 6 VCE C5 C5 C 0 1 Y N N 48.866 -10.860 -36.462 -1.243 -1.776 1.163 C5 VCE 7 VCE C4 C4 C 0 1 Y N N 47.691 -10.807 -37.172 -0.205 -1.011 0.658 C4 VCE 8 VCE C6 C6 C 0 1 Y N N 48.896 -10.567 -35.108 -2.550 -1.366 1.008 C6 VCE 9 VCE C10 C10 C 0 1 N N N 42.771 -13.171 -39.314 4.751 -0.064 1.521 C10 VCE 10 VCE C11 C11 C 0 1 N N N 44.105 -13.755 -39.348 5.198 1.335 1.094 C11 VCE 11 VCE O3 O3 O 0 1 N N N 45.383 -10.295 -36.992 0.555 0.921 -0.501 O3 VCE 12 VCE "C'" "C'" C 0 1 N N N 45.695 -9.354 -39.200 2.146 -0.838 -1.131 "C'" VCE 13 VCE C C C 0 1 N N N 47.740 -9.940 -33.076 -4.229 0.270 0.171 C VCE 14 VCE C7 C7 C 0 1 N N N 45.442 -10.605 -38.251 1.812 0.410 -0.422 C7 VCE 15 VCE C2 C2 C 0 1 Y N N 46.603 -10.177 -35.154 -1.784 0.603 -0.172 C2 VCE 16 VCE C3 C3 C 0 1 Y N N 46.564 -10.442 -36.473 -0.470 0.175 -0.008 C3 VCE 17 VCE C1 C1 C 0 1 Y N N 47.749 -10.240 -34.418 -2.833 -0.172 0.338 C1 VCE 18 VCE C9 C9 C 0 1 N N N 43.956 -12.311 -39.591 4.175 0.568 0.253 C9 VCE 19 VCE "HOA'" "HOA'" H 0 0 N N N 46.296 -8.566 -40.704 1.498 -2.240 -2.375 "HOA'" VCE 20 VCE HOB HOB H 0 1 N N N 46.880 -9.409 -31.611 -6.135 -0.148 0.528 HOB VCE 21 VCE HO2 HO2 H 0 1 N N N 45.650 -9.689 -33.643 -2.171 1.661 -1.776 HO2 VCE 22 VCE H8 H8 H 0 1 N N N 43.642 -11.661 -37.525 2.472 1.884 0.913 H8 VCE 23 VCE H5 H5 H 0 1 N N N 49.780 -11.134 -36.967 -1.028 -2.701 1.677 H5 VCE 24 VCE H4 H4 H 0 1 N N N 47.654 -11.040 -38.226 0.816 -1.340 0.784 H4 VCE 25 VCE H6 H6 H 0 1 N N N 49.839 -10.596 -34.582 -3.355 -1.968 1.404 H6 VCE 26 VCE H10 H10 H 0 1 N N N 42.053 -13.393 -40.117 5.464 -0.880 1.398 H10 VCE 27 VCE H10A H10A H 0 0 N N N 42.235 -13.078 -38.358 4.095 -0.141 2.388 H10A VCE 28 VCE H11 H11 H 0 1 N N N 44.571 -14.107 -38.416 4.835 2.180 1.680 H11 VCE 29 VCE H11A H11A H 0 0 N N N 44.389 -14.422 -40.175 6.204 1.441 0.690 H11A VCE 30 VCE H9 H9 H 0 1 N N N 44.116 -11.888 -40.594 4.509 0.169 -0.705 H9 VCE 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 VCE "OA'" "C'" SING N N 1 VCE OA C DOUB N N 2 VCE "OB'" "C'" DOUB N N 3 VCE OB C SING N N 4 VCE O2 C2 SING N N 5 VCE C8 C7 DOUB N E 6 VCE C8 C9 SING N N 7 VCE C5 C4 DOUB Y N 8 VCE C5 C6 SING Y N 9 VCE C4 C3 SING Y N 10 VCE C6 C1 DOUB Y N 11 VCE C10 C11 SING N N 12 VCE C10 C9 SING N N 13 VCE C11 C9 SING N N 14 VCE O3 C7 SING N N 15 VCE O3 C3 SING N N 16 VCE "C'" C7 SING N N 17 VCE C C1 SING N N 18 VCE C2 C3 DOUB Y N 19 VCE C2 C1 SING Y N 20 VCE "OA'" "HOA'" SING N N 21 VCE OB HOB SING N N 22 VCE O2 HO2 SING N N 23 VCE C8 H8 SING N N 24 VCE C5 H5 SING N N 25 VCE C4 H4 SING N N 26 VCE C6 H6 SING N N 27 VCE C10 H10 SING N N 28 VCE C10 H10A SING N N 29 VCE C11 H11 SING N N 30 VCE C11 H11A SING N N 31 VCE 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 VCE SMILES ACDLabs 12.01 "O=C(O)c2c(O)c(O\C(=C\C1CC1)C(=O)O)ccc2" VCE 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+" VCE InChIKey InChI 1.03 RBBOJHGNWUPRCK-UXBLZVDNSA-N VCE SMILES_CANONICAL CACTVS 3.370 "OC(=O)C(\Oc1cccc(C(O)=O)c1O)=C/C2CC2" VCE SMILES CACTVS 3.370 "OC(=O)C(Oc1cccc(C(O)=O)c1O)=CC2CC2" VCE SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "c1cc(c(c(c1)O/C(=C/C2CC2)/C(=O)O)O)C(=O)O" VCE 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 VCE "SYSTEMATIC NAME" ACDLabs 12.01 "3-{[(E)-1-carboxy-2-cyclopropylethenyl]oxy}-2-hydroxybenzoic acid" VCE "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "3-[(E)-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 VCE "Create component" 2011-05-23 PDBJ VCE "Modify aromatic_flag" 2011-06-04 RCSB VCE "Modify descriptor" 2011-06-04 RCSB VCE "Modify atom id" 2012-05-10 PDBJ #