data_HVS # _chem_comp.id HVS _chem_comp.name "(1Z,3E)-5-carboxy-3-methyl-5-oxo-1-phenylpenta-1,3-dien-1-olate" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C13 H11 O4" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge -1 _chem_comp.pdbx_initial_date 2018-07-26 _chem_comp.pdbx_modified_date 2019-01-25 _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 231.224 _chem_comp.one_letter_code ? _chem_comp.three_letter_code HVS _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 6E6I _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site RCSB # 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 HVS C10 C1 C 0 1 N N N -6.553 83.608 -27.580 -1.224 -0.049 0.305 C10 HVS 1 HVS C12 C2 C 0 1 Y N N -8.010 83.816 -27.076 -2.677 -0.135 0.077 C12 HVS 2 HVS C13 C3 C 0 1 Y N N -9.091 83.020 -27.477 -3.319 0.810 -0.732 C13 HVS 3 HVS C01 C4 C 0 1 N N N -3.469 85.767 -28.155 1.384 2.417 0.562 C01 HVS 4 HVS C02 C5 C 0 1 N N N -4.368 84.598 -28.328 0.863 1.111 0.021 C02 HVS 5 HVS C03 C6 C 0 1 N N N -3.873 83.485 -28.917 1.729 0.051 -0.182 C03 HVS 6 HVS C04 C7 C 0 1 N N N -2.490 83.251 -29.429 3.104 0.228 -0.000 C04 HVS 7 HVS C06 C8 C 0 1 N N N -2.168 82.088 -30.356 4.046 -0.876 -0.329 C06 HVS 8 HVS C09 C9 C 0 1 N N N -5.756 84.710 -27.848 -0.493 0.970 -0.275 C09 HVS 9 HVS C14 C10 C 0 1 Y N N -10.377 83.234 -27.011 -4.679 0.722 -0.940 C14 HVS 10 HVS C15 C11 C 0 1 Y N N -10.678 84.249 -26.115 -5.409 -0.296 -0.352 C15 HVS 11 HVS C16 C12 C 0 1 Y N N -9.616 85.054 -25.703 -4.781 -1.234 0.449 C16 HVS 12 HVS C17 C13 C 0 1 Y N N -8.315 84.847 -26.167 -3.421 -1.164 0.662 C17 HVS 13 HVS O05 O1 O 0 1 N N N -1.564 83.967 -29.102 3.532 1.286 0.428 O05 HVS 14 HVS O07 O2 O 0 1 N N N -3.036 81.764 -31.231 3.621 -1.929 -0.756 O07 HVS 15 HVS O08 O3 O 0 1 N N N -1.069 81.487 -30.216 5.370 -0.706 -0.155 O08 HVS 16 HVS O11 O4 O -1 1 N N N -6.259 82.418 -27.700 -0.608 -0.962 1.086 O11 HVS 17 HVS H131 H1 H 0 0 N N N -8.915 82.213 -28.173 -2.751 1.605 -1.190 H131 HVS 18 HVS H012 H2 H 0 0 N N N -4.019 86.584 -27.664 0.550 3.099 0.730 H012 HVS 19 HVS H011 H3 H 0 0 N N N -2.609 85.479 -27.533 1.904 2.239 1.503 H011 HVS 20 HVS H013 H4 H 0 0 N N N -3.113 86.105 -29.140 2.074 2.858 -0.157 H013 HVS 21 HVS H031 H5 H 0 0 N N N -4.565 82.663 -29.031 1.343 -0.912 -0.480 H031 HVS 22 HVS H091 H6 H 0 0 N N N -6.172 85.695 -27.698 -0.972 1.657 -0.957 H091 HVS 23 HVS H141 H8 H 0 0 N N N -11.172 82.590 -27.356 -5.176 1.450 -1.564 H141 HVS 24 HVS H151 H9 H 0 0 N N N -11.684 84.408 -25.755 -6.474 -0.359 -0.519 H151 HVS 25 HVS H161 H10 H 0 0 N N N -9.805 85.858 -25.007 -5.358 -2.026 0.905 H161 HVS 26 HVS H171 H11 H 0 0 N N N -7.523 85.494 -25.820 -2.932 -1.900 1.284 H171 HVS 27 HVS H2 H12 H 0 1 N N N -1.009 80.783 -30.851 5.942 -1.452 -0.382 H2 HVS 28 # 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 HVS O07 C06 DOUB N N 1 HVS C06 O08 SING N N 2 HVS C06 C04 SING N N 3 HVS C04 O05 DOUB N N 4 HVS C04 C03 SING N N 5 HVS C03 C02 DOUB N E 6 HVS C02 C01 SING N N 7 HVS C02 C09 SING N N 8 HVS C09 C10 DOUB N Z 9 HVS O11 C10 SING N N 10 HVS C10 C12 SING N N 11 HVS C13 C12 DOUB Y N 12 HVS C13 C14 SING Y N 13 HVS C12 C17 SING Y N 14 HVS C14 C15 DOUB Y N 15 HVS C17 C16 DOUB Y N 16 HVS C15 C16 SING Y N 17 HVS C13 H131 SING N N 18 HVS C01 H012 SING N N 19 HVS C01 H011 SING N N 20 HVS C01 H013 SING N N 21 HVS C03 H031 SING N N 22 HVS C09 H091 SING N N 23 HVS C14 H141 SING N N 24 HVS C15 H151 SING N N 25 HVS C16 H161 SING N N 26 HVS C17 H171 SING N N 27 HVS O08 H2 SING N N 28 # 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 HVS SMILES ACDLabs 12.01 "C(/c1ccccc1)(=C\C(C)=[C@H]C(=O)C(O)=O)[O-]" HVS InChI InChI 1.03 "InChI=1S/C13H12O4/c1-9(8-12(15)13(16)17)7-11(14)10-5-3-2-4-6-10/h2-8,14H,1H3,(H,16,17)/p-1/b9-8+,11-7-" HVS InChIKey InChI 1.03 JCSKQBIZFFCCKU-UVTPKQPNSA-M HVS SMILES_CANONICAL CACTVS 3.385 "CC(\C=C([O-])\c1ccccc1)=C/C(=O)C(O)=O" HVS SMILES CACTVS 3.385 "CC(C=C([O-])c1ccccc1)=CC(=O)C(O)=O" HVS SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "C/C(=C\C(=O)C(=O)O)/C=C(/c1ccccc1)\[O-]" HVS SMILES "OpenEye OEToolkits" 2.0.6 "CC(=CC(=O)C(=O)O)C=C(c1ccccc1)[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 HVS "SYSTEMATIC NAME" ACDLabs 12.01 "(1Z,3E)-5-carboxy-3-methyl-5-oxo-1-phenylpenta-1,3-dien-1-olate" HVS "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "(1~{Z},3~{E})-3-methyl-6-oxidanyl-5,6-bis(oxidanylidene)-1-phenyl-hexa-1,3-dien-1-olate" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site HVS "Create component" 2018-07-26 RCSB HVS "Modify formal charge" 2018-07-31 RCSB HVS "Other modification" 2018-07-31 RCSB HVS "Initial release" 2019-01-30 RCSB #