data_4PL # _chem_comp.id 4PL _chem_comp.name "7-hydroxy-6-methylfuro[3,4-c]pyridin-1(3H)-one" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C8 H7 N O3" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms 4-Pyridoxolactone _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2011-05-18 _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 165.146 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 4PL _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 3RWB _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 4PL CAA CAA C 0 1 N N N 25.993 -15.013 16.032 3.358 -0.440 -0.014 CAA 4PL 1 4PL OAB OAB O 0 1 N N N 28.281 -12.642 11.561 -2.032 -1.899 -0.016 OAB 4PL 2 4PL OAC OAC O 0 1 N N N 26.609 -13.055 13.987 1.035 -2.056 -0.023 OAC 4PL 3 4PL CAD CAD C 0 1 Y N N 28.474 -16.710 13.823 0.618 2.015 0.009 CAD 4PL 4 4PL CAE CAE C 0 1 N N N 29.569 -15.769 11.781 -1.997 1.556 0.010 CAE 4PL 5 4PL NAF NAF N 0 1 Y N N 27.611 -16.444 14.793 1.811 1.449 0.002 NAF 4PL 6 4PL OAG OAG O 0 1 N N N 29.489 -14.550 11.131 -2.685 0.275 0.001 OAG 4PL 7 4PL CAH CAH C 0 1 N N N 28.606 -13.794 11.836 -1.773 -0.713 -0.008 CAH 4PL 8 4PL CAI CAI C 0 1 Y N N 26.980 -15.258 14.879 1.968 0.142 -0.007 CAI 4PL 9 4PL CAJ CAJ C 0 1 Y N N 28.760 -15.762 12.847 -0.522 1.248 0.005 CAJ 4PL 10 4PL CAK CAK C 0 1 Y N N 27.228 -14.267 13.931 0.869 -0.710 -0.012 CAK 4PL 11 4PL CAL CAL C 0 1 Y N N 28.130 -14.529 12.909 -0.414 -0.148 -0.006 CAL 4PL 12 4PL HAA HAA H 0 1 N N N 25.941 -15.909 16.668 3.695 -0.588 1.012 HAA 4PL 13 4PL HAAA HAAA H 0 0 N N N 26.336 -14.157 16.632 3.349 -1.397 -0.535 HAAA 4PL 14 4PL HAAB HAAB H 0 0 N N N 24.996 -14.797 15.621 4.036 0.245 -0.525 HAAB 4PL 15 4PL HOAC HOAC H 0 0 N N N 26.907 -12.513 13.266 1.085 -2.454 0.858 HOAC 4PL 16 4PL HAD HAD H 0 1 N N N 28.960 -17.674 13.790 0.537 3.092 0.021 HAD 4PL 17 4PL HAE HAE H 0 1 N N N 29.262 -16.571 11.094 -2.262 2.129 -0.879 HAE 4PL 18 4PL HAEA HAEA H 0 0 N N N 30.605 -15.942 12.108 -2.259 2.115 0.908 HAEA 4PL 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 4PL CAA CAI SING N N 1 4PL OAB CAH DOUB N N 2 4PL OAC CAK SING N N 3 4PL CAD NAF DOUB Y N 4 4PL CAD CAJ SING Y N 5 4PL CAE OAG SING N N 6 4PL CAE CAJ SING N N 7 4PL NAF CAI SING Y N 8 4PL OAG CAH SING N N 9 4PL CAH CAL SING N N 10 4PL CAI CAK DOUB Y N 11 4PL CAJ CAL DOUB Y N 12 4PL CAK CAL SING Y N 13 4PL CAA HAA SING N N 14 4PL CAA HAAA SING N N 15 4PL CAA HAAB SING N N 16 4PL OAC HOAC SING N N 17 4PL CAD HAD SING N N 18 4PL CAE HAE SING N N 19 4PL CAE HAEA SING N N 20 # # 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 4PL SMILES ACDLabs 12.01 "O=C1OCc2c1c(O)c(nc2)C" 4PL SMILES_CANONICAL CACTVS 3.370 "Cc1ncc2COC(=O)c2c1O" 4PL SMILES CACTVS 3.370 "Cc1ncc2COC(=O)c2c1O" 4PL SMILES_CANONICAL "OpenEye OEToolkits" 1.7.2 "Cc1c(c2c(cn1)COC2=O)O" 4PL SMILES "OpenEye OEToolkits" 1.7.2 "Cc1c(c2c(cn1)COC2=O)O" 4PL InChI InChI 1.03 "InChI=1S/C8H7NO3/c1-4-7(10)6-5(2-9-4)3-12-8(6)11/h2,10H,3H2,1H3" 4PL InChIKey InChI 1.03 HHPDVQLBYQFYFA-UHFFFAOYSA-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 4PL "SYSTEMATIC NAME" ACDLabs 12.01 "7-hydroxy-6-methylfuro[3,4-c]pyridin-1(3H)-one" 4PL "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.2 "6-methyl-7-oxidanyl-3H-furo[3,4-c]pyridin-1-one" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 4PL "Create component" 2011-05-18 PDBJ 4PL "Modify aromatic_flag" 2011-06-04 RCSB 4PL "Modify descriptor" 2011-06-04 RCSB 4PL "Modify synonyms" 2020-06-05 PDBE # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id 4PL _pdbx_chem_comp_synonyms.name 4-Pyridoxolactone _pdbx_chem_comp_synonyms.provenance ? _pdbx_chem_comp_synonyms.type ? ##