data_3ML # _chem_comp.id 3ML _chem_comp.name "[(2S)-3-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 3-methylmuconolactone _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2009-05-14 _chem_comp.pdbx_modified_date 2021-03-01 _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 3ML _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 3HF5 _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 3ML CAA CAA C 0 1 N N N -30.850 26.750 11.048 -1.367 2.698 0.147 CAA 3ML 1 3ML CAI CAI C 0 1 N N N -30.831 26.995 12.555 -1.297 1.193 0.120 CAI 3ML 2 3ML CAE CAE C 0 1 N N N -30.016 26.405 13.460 -2.278 0.360 -0.221 CAE 3ML 3 3ML CAJ CAJ C 0 1 N N N -30.333 26.914 14.661 -1.804 -1.023 -0.116 CAJ 3ML 4 3ML OAC OAC O 0 1 N N N -29.780 26.610 15.747 -2.471 -2.009 -0.361 OAC 3ML 5 3ML OAG OAG O 0 1 N N N -31.310 27.845 14.608 -0.522 -1.039 0.293 OAG 3ML 6 3ML CAK CAK C 0 1 N N S -31.708 27.968 13.173 -0.098 0.342 0.468 CAK 3ML 7 3ML CAF CAF C 0 1 N N N -31.366 29.438 12.765 1.066 0.662 -0.473 CAF 3ML 8 3ML CAH CAH C 0 1 N N N -32.320 30.472 13.341 2.289 -0.103 -0.037 CAH 3ML 9 3ML OAD OAD O 0 1 N N N -32.118 31.640 12.984 2.235 -0.830 0.927 OAD 3ML 10 3ML OAB OAB O 0 1 N N N -33.160 30.108 14.069 3.438 0.023 -0.719 OAB 3ML 11 3ML HAA HAA H 0 1 N N N -30.855 27.715 10.519 -1.077 3.093 -0.827 HAA 3ML 12 3ML HAAA HAAA H 0 0 N N N -29.956 26.178 10.758 -2.386 3.010 0.377 HAAA 3ML 13 3ML HAAB HAAB H 0 0 N N N -31.753 26.181 10.781 -0.689 3.080 0.910 HAAB 3ML 14 3ML HAE HAE H 0 1 N N N -29.256 25.666 13.255 -3.270 0.658 -0.527 HAE 3ML 15 3ML HAK HAK H 0 1 N N N -32.761 27.788 12.910 0.197 0.514 1.503 HAK 3ML 16 3ML HAF HAF H 0 1 N N N -30.354 29.667 13.131 0.801 0.375 -1.490 HAF 3ML 17 3ML HAFA HAFA H 0 0 N N N -31.449 29.497 11.670 1.275 1.731 -0.440 HAFA 3ML 18 3ML HOAB HOAB H 0 0 N N N -33.677 30.852 14.354 4.195 -0.488 -0.402 HOAB 3ML 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 3ML CAA CAI SING N N 1 3ML CAA HAA SING N N 2 3ML CAA HAAA SING N N 3 3ML CAA HAAB SING N N 4 3ML CAI CAK SING N N 5 3ML CAI CAE DOUB N N 6 3ML CAE CAJ SING N N 7 3ML CAE HAE SING N N 8 3ML OAG CAJ SING N N 9 3ML CAJ OAC DOUB N N 10 3ML CAK OAG SING N N 11 3ML CAF CAK SING N N 12 3ML CAK HAK SING N N 13 3ML CAF CAH SING N N 14 3ML CAF HAF SING N N 15 3ML CAF HAFA SING N N 16 3ML OAD CAH DOUB N N 17 3ML CAH OAB SING N N 18 3ML 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 3ML SMILES ACDLabs 10.04 "O=C1OC(C(=C1)C)CC(=O)O" 3ML SMILES_CANONICAL CACTVS 3.341 "CC1=CC(=O)O[C@H]1CC(O)=O" 3ML SMILES CACTVS 3.341 "CC1=CC(=O)O[CH]1CC(O)=O" 3ML SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "CC1=CC(=O)O[C@H]1CC(=O)O" 3ML SMILES "OpenEye OEToolkits" 1.5.0 "CC1=CC(=O)OC1CC(=O)O" 3ML InChI InChI 1.03 "InChI=1S/C7H8O4/c1-4-2-7(10)11-5(4)3-6(8)9/h2,5H,3H2,1H3,(H,8,9)/t5-/m0/s1" 3ML InChIKey InChI 1.03 GXEVIPDDAUJTCF-YFKPBYRVSA-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 3ML "SYSTEMATIC NAME" ACDLabs 10.04 "[(2S)-3-methyl-5-oxo-2,5-dihydrofuran-2-yl]acetic acid" 3ML "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "2-[(2S)-3-methyl-5-oxo-2H-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 3ML "Create component" 2009-05-14 PDBJ 3ML "Modify descriptor" 2011-06-04 RCSB 3ML "Modify synonyms" 2021-03-01 PDBE # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id 3ML _pdbx_chem_comp_synonyms.name 3-methylmuconolactone _pdbx_chem_comp_synonyms.provenance ? _pdbx_chem_comp_synonyms.type ? ##