data_6FX # _chem_comp.id 6FX _chem_comp.name "methyl 5-(4-oxidanylidene-5~{H}-furo[3,2-c]pyridin-2-yl)pyridine-3-carboxylate" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C14 H10 N2 O4" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms "methyl 5-(4-oxo-4,5-dihydrofuro[3,2-c]pyridin-2-yl)nicotinate" _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2016-05-11 _chem_comp.pdbx_modified_date 2021-03-13 _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 270.240 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 6FX _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 5B5G _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 6FX C10 C1 C 0 1 N N N 13.803 -28.669 6.628 4.453 -0.511 -0.001 C10 6FX 1 6FX C11 C2 C 0 1 N N N 14.040 -26.281 6.991 4.818 1.822 0.002 C11 6FX 2 6FX O3 O1 O 0 1 N N N 18.661 -27.711 -1.540 -3.870 1.880 -0.001 O3 6FX 3 6FX C13 C3 C 0 1 N N N 18.189 -27.321 -0.486 -4.084 0.685 0.001 C13 6FX 4 6FX O4 O2 O 0 1 N N N 18.088 -25.919 -0.240 -5.352 0.228 0.001 O4 6FX 5 6FX C14 C4 C 0 1 N N N 18.808 -25.025 -1.076 -6.410 1.222 0.001 C14 6FX 6 6FX C5 C5 C 0 1 Y N N 17.696 -28.296 0.476 -2.955 -0.268 0.001 C5 6FX 7 6FX C1 C6 C 0 1 Y N N 17.915 -29.630 0.169 -3.191 -1.645 -0.003 C1 6FX 8 6FX C4 C7 C 0 1 Y N N 17.011 -27.893 1.563 -1.636 0.194 0.001 C4 6FX 9 6FX C3 C8 C 0 1 Y N N 16.571 -28.935 2.369 -0.606 -0.750 0.001 C3 6FX 10 6FX C2 C9 C 0 1 Y N N 16.782 -30.427 2.113 -0.933 -2.109 0.003 C2 6FX 11 6FX N1 N1 N 0 1 Y N N 17.520 -30.691 0.888 -2.190 -2.502 -0.003 N1 6FX 12 6FX C6 C10 C 0 1 Y N N 15.850 -28.526 3.593 0.807 -0.319 -0.000 C6 6FX 13 6FX O1 O3 O 0 1 Y N N 15.789 -27.210 4.031 1.229 0.962 -0.002 O1 6FX 14 6FX C9 C11 C 0 1 Y N N 15.076 -27.101 5.139 2.570 1.025 -0.002 C9 6FX 15 6FX C12 C12 C 0 1 N N N 14.830 -25.907 5.829 3.495 2.086 -0.004 C12 6FX 16 6FX N2 N2 N 0 1 N N N 13.559 -27.527 7.328 5.293 0.544 0.003 N2 6FX 17 6FX O2 O4 O 0 1 N N N 13.353 -29.860 6.992 4.894 -1.648 0.000 O2 6FX 18 6FX C8 C13 C 0 1 Y N N 14.609 -28.419 5.479 3.057 -0.289 -0.000 C8 6FX 19 6FX C7 C14 C 0 1 Y N N 15.127 -29.317 4.510 1.879 -1.151 0.001 C7 6FX 20 6FX H1 H1 H 0 1 N N N 13.800 -25.481 7.676 5.519 2.644 0.005 H1 6FX 21 6FX H2 H2 H 0 1 N N N 18.622 -23.990 -0.753 -6.323 1.846 0.890 H2 6FX 22 6FX H3 H3 H 0 1 N N N 19.884 -25.243 -1.005 -6.324 1.844 -0.890 H3 6FX 23 6FX H4 H4 H 0 1 N N N 18.476 -25.149 -2.117 -7.378 0.721 0.002 H4 6FX 24 6FX H5 H5 H 0 1 N N N 18.459 -29.836 -0.741 -4.206 -2.012 -0.007 H5 6FX 25 6FX H6 H6 H 0 1 N N N 16.821 -26.854 1.788 -1.419 1.252 -0.001 H6 6FX 26 6FX H7 H7 H 0 1 N N N 16.421 -31.203 2.772 -0.144 -2.846 0.003 H7 6FX 27 6FX H8 H8 H 0 1 N N N 15.159 -24.915 5.555 3.147 3.108 -0.005 H8 6FX 28 6FX H10 H10 H 0 1 N N N 14.995 -30.388 4.481 1.864 -2.230 0.002 H10 6FX 29 6FX H9 H9 H 0 1 N N N 12.989 -27.598 8.147 6.250 0.391 0.007 H9 6FX 30 # # 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 6FX O3 C13 DOUB N N 1 6FX C14 O4 SING N N 2 6FX C13 O4 SING N N 3 6FX C13 C5 SING N N 4 6FX C1 C5 DOUB Y N 5 6FX C1 N1 SING Y N 6 6FX C5 C4 SING Y N 7 6FX N1 C2 DOUB Y N 8 6FX C4 C3 DOUB Y N 9 6FX C2 C3 SING Y N 10 6FX C3 C6 SING N N 11 6FX C6 O1 SING Y N 12 6FX C6 C7 DOUB Y N 13 6FX O1 C9 SING Y N 14 6FX C7 C8 SING Y N 15 6FX C9 C8 DOUB Y N 16 6FX C9 C12 SING N N 17 6FX C8 C10 SING N N 18 6FX C12 C11 DOUB N N 19 6FX C10 O2 DOUB N N 20 6FX C10 N2 SING N N 21 6FX C11 N2 SING N N 22 6FX C11 H1 SING N N 23 6FX C14 H2 SING N N 24 6FX C14 H3 SING N N 25 6FX C14 H4 SING N N 26 6FX C1 H5 SING N N 27 6FX C4 H6 SING N N 28 6FX C2 H7 SING N N 29 6FX C12 H8 SING N N 30 6FX C7 H10 SING N N 31 6FX N2 H9 SING N N 32 # # 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 6FX InChI InChI 1.03 "InChI=1S/C14H10N2O4/c1-19-14(18)9-4-8(6-15-7-9)12-5-10-11(20-12)2-3-16-13(10)17/h2-7H,1H3,(H,16,17)" 6FX InChIKey InChI 1.03 CKTWBGKZILYBCF-UHFFFAOYSA-N 6FX SMILES_CANONICAL CACTVS 3.385 "COC(=O)c1cncc(c1)c2oc3C=CNC(=O)c3c2" 6FX SMILES CACTVS 3.385 "COC(=O)c1cncc(c1)c2oc3C=CNC(=O)c3c2" 6FX SMILES_CANONICAL "OpenEye OEToolkits" 2.0.4 "COC(=O)c1cc(cnc1)c2cc3c(o2)C=CNC3=O" 6FX SMILES "OpenEye OEToolkits" 2.0.4 "COC(=O)c1cc(cnc1)c2cc3c(o2)C=CNC3=O" # _pdbx_chem_comp_identifier.comp_id 6FX _pdbx_chem_comp_identifier.type "SYSTEMATIC NAME" _pdbx_chem_comp_identifier.program "OpenEye OEToolkits" _pdbx_chem_comp_identifier.program_version 2.0.4 _pdbx_chem_comp_identifier.identifier "methyl 5-(4-oxidanylidene-5~{H}-furo[3,2-c]pyridin-2-yl)pyridine-3-carboxylate" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 6FX "Create component" 2016-05-11 PDBJ 6FX "Initial release" 2017-03-01 RCSB 6FX "Modify synonyms" 2021-03-13 RCSB # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id 6FX _pdbx_chem_comp_synonyms.name "methyl 5-(4-oxo-4,5-dihydrofuro[3,2-c]pyridin-2-yl)nicotinate" _pdbx_chem_comp_synonyms.provenance PDB _pdbx_chem_comp_synonyms.type ? ##