data_EHV # _chem_comp.id EHV _chem_comp.name "(2S)-4-(2-bromo-6-methylphenyl)-2-hydroxy-4-oxobutanoic acid" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C11 H11 Br O4" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2018-01-11 _chem_comp.pdbx_modified_date 2018-08-31 _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 287.107 _chem_comp.one_letter_code ? _chem_comp.three_letter_code EHV _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 6C2X _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 EHV C01 C1 C 0 1 N N N 36.013 76.922 64.285 -0.569 3.328 -0.522 C01 EHV 1 EHV C02 C2 C 0 1 Y N N 34.602 76.867 63.661 -1.498 2.215 -0.110 C02 EHV 2 EHV C03 C3 C 0 1 Y N N 33.738 75.632 63.935 -2.765 2.507 0.350 C03 EHV 3 EHV C04 C4 C 0 1 Y N N 32.431 75.530 63.394 -3.620 1.487 0.729 C04 EHV 4 EHV C05 C5 C 0 1 Y N N 31.884 76.637 62.518 -3.213 0.167 0.649 C05 EHV 5 EHV C06 C6 C 0 1 Y N N 32.730 77.783 62.263 -1.949 -0.143 0.190 C06 EHV 6 EHV C08 C7 C 0 1 Y N N 34.090 77.933 62.832 -1.080 0.883 -0.199 C08 EHV 7 EHV C09 C8 C 0 1 N N N 34.950 79.157 62.517 0.269 0.563 -0.689 C09 EHV 8 EHV C11 C9 C 0 1 N N N 35.073 79.922 63.268 1.441 0.588 0.258 C11 EHV 9 EHV C12 C10 C 0 1 N N S 36.328 80.907 63.228 2.693 0.091 -0.466 C12 EHV 10 EHV C14 C11 C 0 1 N N N 37.403 80.738 64.102 3.888 0.230 0.442 C14 EHV 11 EHV O10 O1 O 0 1 N N N 35.573 79.217 61.114 0.439 0.280 -1.856 O10 EHV 12 EHV O13 O2 O 0 1 N N N 36.633 81.579 61.984 2.524 -1.283 -0.823 O13 EHV 13 EHV O15 O3 O 0 1 N N N 38.578 81.084 63.628 4.474 -0.754 0.825 O15 EHV 14 EHV O16 O4 O 0 1 N N N 37.055 80.192 65.416 4.300 1.449 0.826 O16 EHV 15 EHV BR07 BR1 BR 0 0 N N N 32.016 79.109 61.214 -1.394 -1.947 0.082 BR07 EHV 16 EHV H1 H1 H 0 1 N N N 35.958 77.398 65.275 0.088 3.579 0.310 H1 EHV 17 EHV H2 H2 H 0 1 N N N 36.407 75.900 64.391 0.030 3.005 -1.374 H2 EHV 18 EHV H3 H3 H 0 1 N N N 36.679 77.506 63.634 -1.154 4.205 -0.800 H3 EHV 19 EHV H4 H4 H 0 1 N N N 34.128 74.831 64.546 -3.091 3.534 0.415 H4 EHV 20 EHV H5 H5 H 0 1 N N N 31.825 74.662 63.607 -4.611 1.722 1.089 H5 EHV 21 EHV H6 H6 H 0 1 N N N 30.892 76.573 62.096 -3.887 -0.624 0.947 H6 EHV 22 EHV H8 H8 H 0 1 N N N 34.175 80.555 63.222 1.604 1.607 0.609 H8 EHV 23 EHV H9 H9 H 0 1 N N N 35.109 79.406 64.239 1.233 -0.060 1.110 H9 EHV 24 EHV H10 H10 H 0 1 N N N 35.848 81.755 63.739 2.851 0.683 -1.367 H10 EHV 25 EHV H12 H12 H 0 1 N N N 37.565 81.757 61.940 2.379 -1.870 -0.068 H12 EHV 26 EHV H13 H13 H 0 1 N N N 37.842 80.105 65.942 5.071 1.488 1.409 H13 EHV 27 # 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 EHV O10 C09 DOUB N N 1 EHV BR07 C06 SING N N 2 EHV O13 C12 SING N N 3 EHV C06 C05 DOUB Y N 4 EHV C06 C08 SING Y N 5 EHV C09 C08 SING N N 6 EHV C09 C11 SING N N 7 EHV C05 C04 SING Y N 8 EHV C08 C02 DOUB Y N 9 EHV C12 C11 SING N N 10 EHV C12 C14 SING N N 11 EHV C04 C03 DOUB Y N 12 EHV O15 C14 DOUB N N 13 EHV C02 C03 SING Y N 14 EHV C02 C01 SING N N 15 EHV C14 O16 SING N N 16 EHV C01 H1 SING N N 17 EHV C01 H2 SING N N 18 EHV C01 H3 SING N N 19 EHV C03 H4 SING N N 20 EHV C04 H5 SING N N 21 EHV C05 H6 SING N N 22 EHV C11 H8 SING N N 23 EHV C11 H9 SING N N 24 EHV C12 H10 SING N N 25 EHV O13 H12 SING N N 26 EHV O16 H13 SING N N 27 # 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 EHV SMILES ACDLabs 12.01 "Cc1cccc(c1C(CC(C(O)=O)O)=O)Br" EHV InChI InChI 1.03 "InChI=1S/C11H11BrO4/c1-6-3-2-4-7(12)10(6)8(13)5-9(14)11(15)16/h2-4,9,14H,5H2,1H3,(H,15,16)/t9-/m0/s1" EHV InChIKey InChI 1.03 IVYZFNJLGIAMIT-VIFPVBQESA-N EHV SMILES_CANONICAL CACTVS 3.385 "Cc1cccc(Br)c1C(=O)C[C@H](O)C(O)=O" EHV SMILES CACTVS 3.385 "Cc1cccc(Br)c1C(=O)C[CH](O)C(O)=O" EHV SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "Cc1cccc(c1C(=O)C[C@@H](C(=O)O)O)Br" EHV SMILES "OpenEye OEToolkits" 2.0.6 "Cc1cccc(c1C(=O)CC(C(=O)O)O)Br" # 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 EHV "SYSTEMATIC NAME" ACDLabs 12.01 "(2S)-4-(2-bromo-6-methylphenyl)-2-hydroxy-4-oxobutanoic acid" EHV "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "(2~{S})-4-(2-bromanyl-6-methyl-phenyl)-2-oxidanyl-4-oxidanylidene-butanoic 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 EHV "Create component" 2018-01-11 RCSB EHV "Initial release" 2018-09-05 RCSB #