data_BSV # _chem_comp.id BSV _chem_comp.name "(2Z)-4-(5-cyclopropyl-2-methylphenyl)-2-hydroxy-4-oxobut-2-enoic acid" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C14 H14 O4" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2017-08-24 _chem_comp.pdbx_modified_date 2018-08-24 _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 246.259 _chem_comp.one_letter_code ? _chem_comp.three_letter_code BSV _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 6AS6 _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 BSV C10 C1 C 0 1 N N N 35.579 79.292 63.330 -1.647 -0.240 -0.005 C10 BSV 1 BSV C13 C2 C 0 1 N N N 37.767 80.219 63.994 -3.844 -1.337 0.017 C13 BSV 2 BSV C17 C3 C 0 1 N N N 29.313 75.966 61.120 4.192 -2.341 0.871 C17 BSV 3 BSV C01 C4 C 0 1 N N N 35.446 76.117 64.047 0.836 3.337 0.166 C01 BSV 4 BSV C02 C5 C 0 1 Y N N 34.252 76.290 63.190 1.468 1.974 0.052 C02 BSV 5 BSV C03 C6 C 0 1 Y N N 33.301 75.265 63.185 2.842 1.848 0.044 C03 BSV 6 BSV C04 C7 C 0 1 Y N N 32.162 75.335 62.393 3.425 0.597 -0.061 C04 BSV 7 BSV C05 C8 C 0 1 Y N N 31.919 76.424 61.550 2.635 -0.536 -0.158 C05 BSV 8 BSV C06 C9 C 0 1 Y N N 32.876 77.457 61.538 1.260 -0.424 -0.150 C06 BSV 9 BSV C07 C10 C 0 1 Y N N 34.030 77.416 62.348 0.665 0.835 -0.040 C07 BSV 10 BSV C08 C11 C 0 1 N N N 35.005 78.550 62.191 -0.808 0.962 -0.032 C08 BSV 11 BSV C11 C12 C 0 1 N N N 36.515 80.256 63.196 -2.996 -0.123 -0.004 C11 BSV 12 BSV C16 C13 C 0 1 N N N 30.690 76.473 60.722 3.278 -1.894 -0.272 C16 BSV 13 BSV C18 C14 C 0 1 N N N 30.055 75.296 60.004 4.794 -1.942 -0.478 C18 BSV 14 BSV O09 O1 O 0 1 N N N 35.320 78.885 61.021 -1.323 2.064 -0.047 O09 BSV 15 BSV O12 O2 O 0 1 N N N 36.753 80.954 62.033 -3.569 1.102 -0.020 O12 BSV 16 BSV O14 O3 O 0 1 N N N 37.640 80.001 65.329 -5.186 -1.222 0.019 O14 BSV 17 BSV O15 O4 O 0 1 N N N 38.894 80.212 63.504 -3.329 -2.437 0.032 O15 BSV 18 BSV H1 H1 H 0 1 N N N 35.232 79.051 64.324 -1.190 -1.218 0.008 H1 BSV 19 BSV H3 H3 H 0 1 N N N 28.421 76.571 60.901 4.328 -1.652 1.705 H3 BSV 20 BSV H4 H4 H 0 1 N N N 29.176 75.445 62.079 4.193 -3.399 1.130 H4 BSV 21 BSV H5 H5 H 0 1 N N N 35.249 76.544 65.042 0.577 3.701 -0.828 H5 BSV 22 BSV H6 H6 H 0 1 N N N 35.674 75.045 64.146 -0.066 3.269 0.775 H6 BSV 23 BSV H7 H7 H 0 1 N N N 36.303 76.633 63.590 1.539 4.025 0.634 H7 BSV 24 BSV H8 H8 H 0 1 N N N 33.456 74.399 63.811 3.464 2.727 0.119 H8 BSV 25 BSV H9 H9 H 0 1 N N N 31.446 74.528 62.429 4.501 0.504 -0.068 H9 BSV 26 BSV H10 H10 H 0 1 N N N 32.722 78.306 60.889 0.645 -1.309 -0.226 H10 BSV 27 BSV H12 H12 H 0 1 N N N 30.626 77.395 60.126 2.678 -2.658 -0.765 H12 BSV 28 BSV H13 H13 H 0 1 N N N 29.706 75.410 58.967 5.326 -0.993 -0.532 H13 BSV 29 BSV H14 H14 H 0 1 N N N 30.461 74.283 60.145 5.191 -2.740 -1.107 H14 BSV 30 BSV H15 H15 H 0 1 N N N 37.689 81.074 61.921 -4.536 1.084 -0.017 H15 BSV 31 BSV H16 H16 H 0 1 N N N 38.499 79.866 65.711 -5.697 -2.042 0.032 H16 BSV 32 # 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 BSV C18 C16 SING N N 1 BSV C18 C17 SING N N 2 BSV C16 C17 SING N N 3 BSV C16 C05 SING N N 4 BSV O09 C08 DOUB N N 5 BSV C06 C05 DOUB Y N 6 BSV C06 C07 SING Y N 7 BSV C05 C04 SING Y N 8 BSV O12 C11 SING N N 9 BSV C08 C07 SING N N 10 BSV C08 C10 SING N N 11 BSV C07 C02 DOUB Y N 12 BSV C04 C03 DOUB Y N 13 BSV C03 C02 SING Y N 14 BSV C02 C01 SING N N 15 BSV C11 C10 DOUB N Z 16 BSV C11 C13 SING N N 17 BSV O15 C13 DOUB N N 18 BSV C13 O14 SING N N 19 BSV C10 H1 SING N N 20 BSV C17 H3 SING N N 21 BSV C17 H4 SING N N 22 BSV C01 H5 SING N N 23 BSV C01 H6 SING N N 24 BSV C01 H7 SING N N 25 BSV C03 H8 SING N N 26 BSV C04 H9 SING N N 27 BSV C06 H10 SING N N 28 BSV C16 H12 SING N N 29 BSV C18 H13 SING N N 30 BSV C18 H14 SING N N 31 BSV O12 H15 SING N N 32 BSV O14 H16 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 BSV SMILES ACDLabs 12.01 "C(/C(c1c(C)ccc(c1)C2CC2)=O)=C(\C(O)=O)O" BSV InChI InChI 1.03 "InChI=1S/C14H14O4/c1-8-2-3-10(9-4-5-9)6-11(8)12(15)7-13(16)14(17)18/h2-3,6-7,9,16H,4-5H2,1H3,(H,17,18)/b13-7-" BSV InChIKey InChI 1.03 ATXCBLFFUXEDGX-QPEQYQDCSA-N BSV SMILES_CANONICAL CACTVS 3.385 "Cc1ccc(cc1C(=O)/C=C(O)/C(O)=O)C2CC2" BSV SMILES CACTVS 3.385 "Cc1ccc(cc1C(=O)C=C(O)C(O)=O)C2CC2" BSV SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "Cc1ccc(cc1C(=O)/C=C(/C(=O)O)\O)C2CC2" BSV SMILES "OpenEye OEToolkits" 2.0.6 "Cc1ccc(cc1C(=O)C=C(C(=O)O)O)C2CC2" # 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 BSV "SYSTEMATIC NAME" ACDLabs 12.01 "(2Z)-4-(5-cyclopropyl-2-methylphenyl)-2-hydroxy-4-oxobut-2-enoic acid" BSV "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "(~{Z})-4-(5-cyclopropyl-2-methyl-phenyl)-2-oxidanyl-4-oxidanylidene-but-2-enoic 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 BSV "Create component" 2017-08-24 RCSB BSV "Initial release" 2018-08-29 RCSB #