data_4ML # _chem_comp.id 4ML _chem_comp.name "[(2S)-2-methyl-5-oxo-2,5-dihydrofuran-2-yl]acetic acid" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C7 H8 O4" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms 4-methylmuconolactone _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2009-05-14 _chem_comp.pdbx_modified_date 2020-06-17 _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 156.136 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 4ML _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 3HFK _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 4ML CAF CAF C 0 1 N N N -9.581 14.686 18.526 1.287 -1.481 -0.524 CAF 4ML 1 4ML CAE CAE C 0 1 N N N -10.217 15.151 17.436 2.340 -0.673 -0.620 CAE 4ML 2 4ML CAJ CAJ C 0 1 N N N -10.419 14.116 16.611 2.003 0.640 -0.064 CAJ 4ML 3 4ML OAC OAC O 0 1 N N N -10.909 14.202 15.511 2.760 1.589 -0.010 OAC 4ML 4 4ML OAH OAH O 0 1 N N N -10.003 12.940 17.084 0.731 0.639 0.377 OAH 4ML 5 4ML CAK CAK C 0 1 N N S -9.530 13.160 18.423 0.178 -0.682 0.121 CAK 4ML 6 4ML CAA CAA C 0 1 N N N -10.466 12.618 19.531 -0.239 -1.343 1.436 CAA 4ML 7 4ML CAG CAG C 0 1 N N N -8.159 12.499 18.540 -1.023 -0.577 -0.821 CAG 4ML 8 4ML CAI CAI C 0 1 N N N -7.183 13.411 17.861 -2.097 0.259 -0.174 CAI 4ML 9 4ML OAD OAD O 0 1 N N N -6.279 12.885 17.234 -1.920 0.722 0.927 OAD 4ML 10 4ML OAB OAB O 0 1 N N N -7.438 14.630 17.953 -3.250 0.488 -0.822 OAB 4ML 11 4ML HAF HAF H 0 1 N N N -9.178 15.283 19.331 1.233 -2.509 -0.850 HAF 4ML 12 4ML HAE HAE H 0 1 N N N -10.512 16.175 17.258 3.297 -0.944 -1.042 HAE 4ML 13 4ML HAA HAA H 0 1 N N N -9.896 12.489 20.463 -1.003 -0.735 1.922 HAA 4ML 14 4ML HAAA HAAA H 0 0 N N N -11.287 13.331 19.699 -0.640 -2.336 1.233 HAAA 4ML 15 4ML HAAB HAAB H 0 0 N N N -10.881 11.648 19.218 0.628 -1.429 2.091 HAAB 4ML 16 4ML HAG HAG H 0 1 N N N -7.887 12.364 19.597 -0.712 -0.109 -1.755 HAG 4ML 17 4ML HAGA HAGA H 0 0 N N N -8.160 11.503 18.073 -1.413 -1.574 -1.026 HAGA 4ML 18 4ML HOAB HOAB H 0 0 N N N -6.806 15.125 17.446 -3.909 1.030 -0.366 HOAB 4ML 19 # # 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 4ML CAE CAF DOUB N N 1 4ML CAK CAF SING N N 2 4ML CAF HAF SING N N 3 4ML CAJ CAE SING N N 4 4ML CAE HAE SING N N 5 4ML OAC CAJ DOUB N N 6 4ML CAJ OAH SING N N 7 4ML OAH CAK SING N N 8 4ML CAK CAG SING N N 9 4ML CAK CAA SING N N 10 4ML CAA HAA SING N N 11 4ML CAA HAAA SING N N 12 4ML CAA HAAB SING N N 13 4ML CAI CAG SING N N 14 4ML CAG HAG SING N N 15 4ML CAG HAGA SING N N 16 4ML OAD CAI DOUB N N 17 4ML CAI OAB SING N N 18 4ML OAB HOAB SING N N 19 # # 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 4ML SMILES ACDLabs 10.04 "O=C1OC(C=C1)(CC(=O)O)C" 4ML SMILES_CANONICAL CACTVS 3.341 "C[C@@]1(CC(O)=O)OC(=O)C=C1" 4ML SMILES CACTVS 3.341 "C[C]1(CC(O)=O)OC(=O)C=C1" 4ML SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "C[C@@]1(C=CC(=O)O1)CC(=O)O" 4ML SMILES "OpenEye OEToolkits" 1.5.0 "CC1(C=CC(=O)O1)CC(=O)O" 4ML InChI InChI 1.03 "InChI=1S/C7H8O4/c1-7(4-5(8)9)3-2-6(10)11-7/h2-3H,4H2,1H3,(H,8,9)/t7-/m1/s1" 4ML InChIKey InChI 1.03 FIKLRROSHXQNFN-SSDOTTSWSA-N # # 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 4ML "SYSTEMATIC NAME" ACDLabs 10.04 "[(2S)-2-methyl-5-oxo-2,5-dihydrofuran-2-yl]acetic acid" 4ML "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "2-[(2S)-2-methyl-5-oxo-furan-2-yl]ethanoic 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 4ML "Create component" 2009-05-14 PDBJ 4ML "Modify descriptor" 2011-06-04 RCSB 4ML "Modify synonyms" 2020-06-05 PDBE # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id 4ML _pdbx_chem_comp_synonyms.name 4-methylmuconolactone _pdbx_chem_comp_synonyms.provenance ? _pdbx_chem_comp_synonyms.type ? ##