data_F2C # _chem_comp.id F2C _chem_comp.name "6-[2-(7-phenylheptanoyl)-1,3-oxazol-5-yl]pyridine-2-carboxylic acid" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C22 H22 N2 O4" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms "6-(2-(7-phenylheptanoyl)oxazol-5-yl)picolinate" _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2009-10-14 _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 378.421 _chem_comp.one_letter_code ? _chem_comp.three_letter_code F2C _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 3K7F _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site RCSB # # 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 F2C C1 C1 C 0 1 Y N N -44.930 46.913 7.435 10.098 -1.105 -1.204 C1 F2C 1 F2C C2 C2 C 0 1 Y N N -44.433 45.617 7.308 8.972 -0.302 -1.200 C2 F2C 2 F2C C3 C3 C 0 1 Y N N -44.425 44.769 8.413 8.410 0.092 -0.000 C3 F2C 3 F2C C4 C4 C 0 1 Y N N -44.931 45.213 9.636 8.972 -0.316 1.195 C4 F2C 4 F2C C5 C5 C 0 1 Y N N -45.433 46.506 9.760 10.098 -1.119 1.190 C5 F2C 5 F2C C6 C6 C 0 1 Y N N -45.430 47.362 8.655 10.661 -1.512 -0.010 C6 F2C 6 F2C C7 C7 C 0 1 N N N -43.896 43.349 8.322 7.183 0.967 0.005 C7 F2C 7 F2C C8 C8 C 0 1 N N N -43.356 42.929 6.958 5.930 0.090 0.000 C8 F2C 8 F2C C9 C9 C 0 1 N N N -42.681 41.561 7.125 4.684 0.978 0.005 C9 F2C 9 F2C C10 C10 C 0 1 N N N -42.365 40.889 5.789 3.431 0.101 0.000 C10 F2C 10 F2C C11 C11 C 0 1 N N N -41.453 39.673 6.004 2.186 0.989 0.005 C11 F2C 11 F2C C12 C12 C 0 1 N N N -40.013 40.082 6.341 0.933 0.112 0.000 C12 F2C 12 F2C C13 C13 C 0 1 N N N -39.144 38.848 6.580 -0.294 0.987 0.005 C13 F2C 13 F2C O14 O14 O 0 1 N N N -39.620 38.145 7.734 -0.177 2.195 0.013 O14 F2C 14 F2C C15 C15 C 0 1 Y N N -37.695 39.232 6.840 -1.627 0.380 0.002 C15 F2C 15 F2C N16 N16 N 0 1 Y N N -36.526 38.641 6.651 -1.878 -0.913 0.000 N16 F2C 16 F2C C17 C17 C 0 1 Y N N -35.603 39.484 7.103 -3.194 -1.098 -0.002 C17 F2C 17 F2C C18 C18 C 0 1 Y N N -36.212 40.570 7.571 -3.789 0.146 -0.002 C18 F2C 18 F2C O19 O19 O 0 1 Y N N -37.543 40.425 7.415 -2.793 1.053 0.006 O19 F2C 19 F2C C20 C20 C 0 1 Y N N -35.575 41.769 8.162 -5.239 0.430 -0.004 C20 F2C 20 F2C N21 N21 N 0 1 Y N N -34.270 41.736 8.462 -6.104 -0.574 -0.001 N21 F2C 21 F2C C22 C22 C 0 1 Y N N -33.666 42.818 8.989 -7.412 -0.362 -0.002 C22 F2C 22 F2C C23 C23 C 0 1 Y N N -34.377 43.981 9.252 -7.922 0.936 -0.007 C23 F2C 23 F2C C24 C24 C 0 1 Y N N -35.730 44.034 8.946 -7.045 2.011 -0.010 C24 F2C 24 F2C C25 C25 C 0 1 Y N N -36.335 42.913 8.391 -5.685 1.756 -0.003 C25 F2C 25 F2C C26 C26 C 0 1 N N N -32.208 42.722 9.306 -8.341 -1.515 0.002 C26 F2C 26 F2C O27 O27 O 0 1 N N N -31.622 41.647 9.045 -9.541 -1.327 0.001 O27 F2C 27 F2C O28 O28 O 0 1 N N N -31.630 43.702 9.821 -7.856 -2.771 0.006 O28 F2C 28 F2C H1 H1 H 0 1 N N N -44.927 47.574 6.581 10.535 -1.416 -2.141 H1 F2C 29 F2C H2 H2 H 0 1 N N N -44.056 45.272 6.357 8.532 0.017 -2.133 H2 F2C 30 F2C H4 H4 H 0 1 N N N -44.933 44.551 10.489 8.533 -0.007 2.132 H4 F2C 31 F2C H5 H5 H 0 1 N N N -45.824 46.847 10.708 10.537 -1.438 2.123 H5 F2C 32 F2C H6 H6 H 0 1 N N N -45.814 48.367 8.747 11.538 -2.143 -0.013 H6 F2C 33 F2C H7 H7 H 0 1 N N N -43.072 43.257 9.045 7.186 1.592 0.899 H7 F2C 34 F2C H7A H7A H 0 1 N N N -44.726 42.672 8.571 7.186 1.602 -0.881 H7A F2C 35 F2C H8 H8 H 0 1 N N N -44.179 42.858 6.232 5.927 -0.534 -0.894 H8 F2C 36 F2C H8A H8A H 0 1 N N N -42.626 43.669 6.597 5.927 -0.545 0.886 H8A F2C 37 F2C H9 H9 H 0 1 N N N -41.738 41.704 7.673 4.687 1.602 0.899 H9 F2C 38 F2C H9A H9A H 0 1 N N N -43.360 40.906 7.690 4.687 1.613 -0.881 H9A F2C 39 F2C H10 H10 H 0 1 N N N -43.304 40.558 5.320 3.428 -0.524 -0.893 H10 F2C 40 F2C H10A H10A H 0 0 N N N -41.856 41.611 5.133 3.429 -0.534 0.886 H10A F2C 41 F2C H11 H11 H 0 1 N N N -41.853 39.078 6.838 2.189 1.613 0.899 H11 F2C 42 F2C H11A H11A H 0 0 N N N -41.441 39.076 5.080 2.189 1.624 -0.881 H11A F2C 43 F2C H12 H12 H 0 1 N N N -39.597 40.658 5.501 0.930 -0.513 -0.893 H12 F2C 44 F2C H12A H12A H 0 0 N N N -40.018 40.700 7.251 0.930 -0.523 0.887 H12A F2C 45 F2C H17 H17 H 0 1 N N N -34.536 39.315 7.092 -3.705 -2.049 -0.004 H17 F2C 46 F2C H23 H23 H 0 1 N N N -33.883 44.836 9.690 -8.989 1.103 -0.008 H23 F2C 47 F2C H24 H24 H 0 1 N N N -36.302 44.930 9.136 -7.416 3.025 -0.014 H24 F2C 48 F2C H25 H25 H 0 1 N N N -37.385 42.929 8.140 -4.977 2.571 -0.001 H25 F2C 49 F2C HO28 HO28 H 0 0 N N N -30.716 43.490 9.968 -8.502 -3.491 0.008 HO28 F2C 50 # # 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 F2C C1 C6 SING Y N 1 F2C C1 H1 SING N N 2 F2C C2 C1 DOUB Y N 3 F2C C2 C3 SING Y N 4 F2C C2 H2 SING N N 5 F2C C3 C4 DOUB Y N 6 F2C C4 C5 SING Y N 7 F2C C4 H4 SING N N 8 F2C C5 H5 SING N N 9 F2C C6 C5 DOUB Y N 10 F2C C6 H6 SING N N 11 F2C C7 C3 SING N N 12 F2C C7 H7 SING N N 13 F2C C7 H7A SING N N 14 F2C C8 C7 SING N N 15 F2C C8 C9 SING N N 16 F2C C8 H8 SING N N 17 F2C C8 H8A SING N N 18 F2C C9 H9 SING N N 19 F2C C9 H9A SING N N 20 F2C C10 C9 SING N N 21 F2C C10 C11 SING N N 22 F2C C10 H10 SING N N 23 F2C C10 H10A SING N N 24 F2C C11 C12 SING N N 25 F2C C11 H11 SING N N 26 F2C C11 H11A SING N N 27 F2C C12 C13 SING N N 28 F2C C12 H12 SING N N 29 F2C C12 H12A SING N N 30 F2C C13 C15 SING N N 31 F2C C13 O14 DOUB N N 32 F2C C15 O19 SING Y N 33 F2C N16 C15 DOUB Y N 34 F2C N16 C17 SING Y N 35 F2C C17 C18 DOUB Y N 36 F2C C17 H17 SING N N 37 F2C C18 C20 SING Y N 38 F2C O19 C18 SING Y N 39 F2C C20 C25 DOUB Y N 40 F2C C20 N21 SING Y N 41 F2C N21 C22 DOUB Y N 42 F2C C22 C23 SING Y N 43 F2C C22 C26 SING N N 44 F2C C23 H23 SING N N 45 F2C C24 C23 DOUB Y N 46 F2C C24 H24 SING N N 47 F2C C25 C24 SING Y N 48 F2C C25 H25 SING N N 49 F2C C26 O28 SING N N 50 F2C O27 C26 DOUB N N 51 F2C O28 HO28 SING N N 52 # # 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 F2C SMILES ACDLabs 11.02 "O=C(c1ncc(o1)c2nc(C(=O)O)ccc2)CCCCCCc3ccccc3" F2C SMILES_CANONICAL CACTVS 3.352 "OC(=O)c1cccc(n1)c2oc(nc2)C(=O)CCCCCCc3ccccc3" F2C SMILES CACTVS 3.352 "OC(=O)c1cccc(n1)c2oc(nc2)C(=O)CCCCCCc3ccccc3" F2C SMILES_CANONICAL "OpenEye OEToolkits" 1.7.0 "c1ccc(cc1)CCCCCCC(=O)c2ncc(o2)c3cccc(n3)C(=O)O" F2C SMILES "OpenEye OEToolkits" 1.7.0 "c1ccc(cc1)CCCCCCC(=O)c2ncc(o2)c3cccc(n3)C(=O)O" F2C InChI InChI 1.03 "InChI=1S/C22H22N2O4/c25-19(14-7-2-1-4-9-16-10-5-3-6-11-16)21-23-15-20(28-21)17-12-8-13-18(24-17)22(26)27/h3,5-6,8,10-13,15H,1-2,4,7,9,14H2,(H,26,27)" F2C InChIKey InChI 1.03 DZMRAEAGLIEJDZ-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 F2C "SYSTEMATIC NAME" ACDLabs 11.02 "6-[2-(7-phenylheptanoyl)-1,3-oxazol-5-yl]pyridine-2-carboxylic acid" F2C "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.6.1 "6-[2-(7-phenylheptanoyl)-1,3-oxazol-5-yl]pyridine-2-carboxylic 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 F2C "Create component" 2009-10-14 RCSB F2C "Modify aromatic_flag" 2011-06-04 RCSB F2C "Modify descriptor" 2011-06-04 RCSB F2C "Modify synonyms" 2020-06-05 PDBE # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id F2C _pdbx_chem_comp_synonyms.name "6-(2-(7-phenylheptanoyl)oxazol-5-yl)picolinate" _pdbx_chem_comp_synonyms.provenance ? _pdbx_chem_comp_synonyms.type ? ##