data_5PN # _chem_comp.id 5PN _chem_comp.name "7-hydroxy-6-methylfuro[3,4-c]pyridin-3(1H)-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 5-Pyridoxolactone _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2013-05-08 _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 165.146 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 5PN _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 4KEQ _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 5PN CAA CAA C 0 1 N N N 1.767 7.018 -12.754 3.454 -0.558 0.008 CAA 5PN 1 5PN CAI CAI C 0 1 Y N N 0.679 6.275 -12.175 1.947 -0.543 0.005 CAI 5PN 2 5PN NAF NAF N 0 1 Y N N -0.544 6.740 -11.880 1.286 -1.684 -0.004 NAF 5PN 3 5PN CAD CAD C 0 1 Y N N -1.638 5.938 -11.397 -0.031 -1.734 -0.007 CAD 5PN 4 5PN CAK CAK C 0 1 Y N N -1.301 4.642 -11.149 -0.782 -0.558 -0.001 CAK 5PN 5 5PN CAH CAH C 0 1 N N N -1.964 3.620 -10.613 -2.228 -0.282 -0.003 CAH 5PN 6 5PN OAB OAB O 0 1 N N N -3.036 3.833 -10.109 -3.098 -1.130 -0.010 OAB 5PN 7 5PN OAG OAG O 0 1 N N N -1.245 2.401 -10.519 -2.448 1.045 0.005 OAG 5PN 8 5PN CAE CAE C 0 1 N N N 0.043 2.702 -11.070 -1.168 1.737 0.012 CAE 5PN 9 5PN CAL CAL C 0 1 Y N N -0.056 4.113 -11.420 -0.108 0.669 0.008 CAL 5PN 10 5PN CAJ CAJ C 0 1 Y N N 0.894 4.930 -11.881 1.273 0.674 0.016 CAJ 5PN 11 5PN OAC OAC O 0 1 N N N 2.081 4.378 -12.103 1.961 1.846 0.031 OAC 5PN 12 5PN H1 H1 H 0 1 N N N 1.450 8.057 -12.929 3.815 -0.572 1.036 H1 5PN 13 5PN H2 H2 H 0 1 N N N 2.625 7.007 -12.066 3.810 -1.445 -0.515 H2 5PN 14 5PN H3 H3 H 0 1 N N N 2.058 6.558 -13.710 3.828 0.334 -0.495 H3 5PN 15 5PN H4 H4 H 0 1 N N N -2.634 6.328 -11.245 -0.532 -2.690 -0.014 H4 5PN 16 5PN H5 H5 H 0 1 N N N 0.242 2.089 -11.962 -1.075 2.360 -0.877 H5 5PN 17 5PN H6 H6 H 0 1 N N N 0.837 2.536 -10.327 -1.079 2.350 0.909 H6 5PN 18 5PN H7 H7 H 0 1 N N N 2.057 3.463 -11.850 2.162 2.195 -0.848 H7 5PN 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 5PN CAA CAI SING N N 1 5PN CAI CAJ DOUB Y N 2 5PN CAI NAF SING Y N 3 5PN OAC CAJ SING N N 4 5PN CAJ CAL SING Y N 5 5PN NAF CAD DOUB Y N 6 5PN CAL CAK DOUB Y N 7 5PN CAL CAE SING N N 8 5PN CAD CAK SING Y N 9 5PN CAK CAH SING N N 10 5PN CAE OAG SING N N 11 5PN CAH OAG SING N N 12 5PN CAH OAB DOUB N N 13 5PN CAA H1 SING N N 14 5PN CAA H2 SING N N 15 5PN CAA H3 SING N N 16 5PN CAD H4 SING N N 17 5PN CAE H5 SING N N 18 5PN CAE H6 SING N N 19 5PN OAC H7 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 5PN SMILES ACDLabs 12.01 "O=C1OCc2c1cnc(c2O)C" 5PN InChI InChI 1.03 "InChI=1S/C8H7NO3/c1-4-7(10)6-3-12-8(11)5(6)2-9-4/h2,10H,3H2,1H3" 5PN InChIKey InChI 1.03 PPAXBSPBIWBREI-UHFFFAOYSA-N 5PN SMILES_CANONICAL CACTVS 3.370 "Cc1ncc2C(=O)OCc2c1O" 5PN SMILES CACTVS 3.370 "Cc1ncc2C(=O)OCc2c1O" 5PN SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "Cc1c(c2c(cn1)C(=O)OC2)O" 5PN SMILES "OpenEye OEToolkits" 1.7.6 "Cc1c(c2c(cn1)C(=O)OC2)O" # # 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 5PN "SYSTEMATIC NAME" ACDLabs 12.01 "7-hydroxy-6-methylfuro[3,4-c]pyridin-3(1H)-one" 5PN "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "6-methyl-7-oxidanyl-1H-furo[3,4-c]pyridin-3-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 5PN "Create component" 2013-05-08 PDBJ 5PN "Initial release" 2014-04-09 RCSB 5PN "Modify synonyms" 2021-03-01 PDBE # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id 5PN _pdbx_chem_comp_synonyms.name 5-Pyridoxolactone _pdbx_chem_comp_synonyms.provenance ? _pdbx_chem_comp_synonyms.type ? ##