data_FV8 # _chem_comp.id FV8 _chem_comp.name "(4~{S},5~{R})-2-[2,3-bis(oxidanyl)phenyl]-~{N}-[2-(1~{H}-imidazol-4-yl)ethyl]-5-methyl-~{N}-oxidanyl-4,5-dihydro-1,3-oxazole-4-carboxamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C16 H18 N4 O5" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2018-07-31 _chem_comp.pdbx_modified_date 2018-10-05 _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 346.338 _chem_comp.one_letter_code ? _chem_comp.three_letter_code FV8 _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 6H7F _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site EBI # 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 FV8 CAJ C1 C 0 1 Y N N -75.321 -22.917 3.695 -5.326 2.241 0.317 CAJ FV8 1 FV8 NAN N1 N 0 1 Y N N -76.370 -23.622 3.253 -6.634 2.319 0.711 NAN FV8 2 FV8 CAI C2 C 0 1 Y N N -77.434 -22.804 3.308 -7.183 1.100 0.516 CAI FV8 3 FV8 NAO N2 N 0 1 Y N N -77.075 -21.595 3.812 -6.272 0.304 0.029 NAO FV8 4 FV8 CAT C3 C 0 1 Y N N -75.776 -21.696 4.036 -5.120 0.979 -0.104 CAT FV8 5 FV8 CAK C4 C 0 1 N N N -74.881 -20.574 4.595 -3.825 0.423 -0.637 CAK FV8 6 FV8 CAL C5 C 0 1 N N N -75.313 -20.154 5.986 -3.431 -0.816 0.170 CAL FV8 7 FV8 NAY N3 N 0 1 N N N -76.699 -19.714 5.976 -2.171 -1.356 -0.348 NAY FV8 8 FV8 OAE O1 O 0 1 N N N -77.211 -19.018 4.850 -2.177 -2.532 -1.136 OAE FV8 9 FV8 C C6 C 0 1 N N N -77.493 -19.889 6.996 -1.008 -0.734 -0.074 C FV8 10 FV8 O O2 O 0 1 N N N -77.079 -20.341 8.065 -1.010 0.313 0.539 O FV8 11 FV8 CA C7 C 0 1 N N S -78.819 -19.431 6.766 0.296 -1.338 -0.529 CA FV8 12 FV8 N N4 N 0 1 N N N -79.391 -20.200 5.577 1.368 -0.324 -0.550 N FV8 13 FV8 CB C8 C 0 1 N N R -79.757 -19.802 7.881 0.830 -2.350 0.513 CB FV8 14 FV8 CG2 C9 C 0 1 N N N -80.493 -18.567 8.443 0.518 -3.788 0.092 CG2 FV8 15 FV8 OG1 O3 O 0 1 N N N -80.766 -20.659 7.296 2.247 -2.091 0.461 OG1 FV8 16 FV8 CAR C10 C 0 1 N N N -80.492 -20.865 5.996 2.417 -0.825 0.026 CAR FV8 17 FV8 CAV C11 C 0 1 Y N N -81.221 -21.701 5.245 3.681 -0.077 0.191 CAV FV8 18 FV8 CAH C12 C 0 1 Y N N -82.269 -22.389 5.838 4.774 -0.677 0.821 CAH FV8 19 FV8 CAF C13 C 0 1 Y N N -83.022 -23.283 5.087 5.952 0.022 0.973 CAF FV8 20 FV8 CAG C14 C 0 1 Y N N -82.738 -23.513 3.735 6.059 1.321 0.504 CAG FV8 21 FV8 CAS C15 C 0 1 Y N N -81.686 -22.850 3.146 4.984 1.929 -0.123 CAS FV8 22 FV8 OAC O4 O 0 1 N N N -81.352 -23.000 1.846 5.096 3.204 -0.581 OAC FV8 23 FV8 CAU C16 C 0 1 Y N N -80.946 -21.954 3.899 3.791 1.232 -0.289 CAU FV8 24 FV8 OAD O5 O 0 1 N N N -79.947 -21.292 3.303 2.735 1.824 -0.904 OAD FV8 25 FV8 H1 H1 H 0 1 N N N -74.300 -23.263 3.765 -4.599 3.040 0.336 H1 FV8 26 FV8 H2 H2 H 0 1 N N N -76.363 -24.573 2.942 -7.084 3.103 1.064 H2 FV8 27 FV8 H3 H3 H 0 1 N N N -78.433 -23.070 2.996 -8.207 0.830 0.729 H3 FV8 28 FV8 H5 H5 H 0 1 N N N -73.842 -20.934 4.638 -3.950 0.149 -1.684 H5 FV8 29 FV8 H6 H6 H 0 1 N N N -74.940 -19.703 3.925 -3.042 1.177 -0.550 H6 FV8 30 FV8 H7 H7 H 0 1 N N N -75.209 -21.008 6.671 -3.305 -0.542 1.218 H7 FV8 31 FV8 H8 H8 H 0 1 N N N -74.673 -19.328 6.330 -4.213 -1.570 0.083 H8 FV8 32 FV8 H9 H9 H 0 1 N N N -78.124 -18.802 4.999 -1.295 -2.856 -1.365 H9 FV8 33 FV8 H10 H10 H 0 1 N N N -78.853 -18.348 6.574 0.184 -1.807 -1.507 H10 FV8 34 FV8 H11 H11 H 0 1 N N N -79.214 -20.315 8.688 0.429 -2.140 1.504 H11 FV8 35 FV8 H12 H12 H 0 1 N N N -81.167 -18.879 9.254 1.036 -4.014 -0.840 H12 FV8 36 FV8 H13 H13 H 0 1 N N N -79.758 -17.848 8.834 0.853 -4.475 0.869 H13 FV8 37 FV8 H14 H14 H 0 1 N N N -81.078 -18.093 7.641 -0.556 -3.899 -0.054 H14 FV8 38 FV8 H15 H15 H 0 1 N N N -82.499 -22.230 6.881 4.696 -1.689 1.189 H15 FV8 39 FV8 H16 H16 H 0 1 N N N -83.841 -23.810 5.554 6.795 -0.444 1.461 H16 FV8 40 FV8 H17 H17 H 0 1 N N N -83.338 -24.203 3.161 6.985 1.862 0.628 H17 FV8 41 FV8 H18 H18 H 0 1 N N N -80.600 -22.454 1.647 5.411 3.268 -1.494 H18 FV8 42 FV8 H19 H19 H 0 1 N N N -79.528 -20.716 3.932 2.714 1.694 -1.862 H19 FV8 43 # 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 FV8 OAC CAS SING N N 1 FV8 CAS CAG DOUB Y N 2 FV8 CAS CAU SING Y N 3 FV8 NAN CAI SING Y N 4 FV8 NAN CAJ SING Y N 5 FV8 OAD CAU SING N N 6 FV8 CAI NAO DOUB Y N 7 FV8 CAJ CAT DOUB Y N 8 FV8 CAG CAF SING Y N 9 FV8 NAO CAT SING Y N 10 FV8 CAU CAV DOUB Y N 11 FV8 CAT CAK SING N N 12 FV8 CAK CAL SING N N 13 FV8 OAE NAY SING N N 14 FV8 CAF CAH DOUB Y N 15 FV8 CAV CAH SING Y N 16 FV8 CAV CAR SING N N 17 FV8 N CAR DOUB N N 18 FV8 N CA SING N N 19 FV8 NAY CAL SING N N 20 FV8 NAY C SING N N 21 FV8 CAR OG1 SING N N 22 FV8 CA C SING N N 23 FV8 CA CB SING N N 24 FV8 C O DOUB N N 25 FV8 OG1 CB SING N N 26 FV8 CB CG2 SING N N 27 FV8 CAJ H1 SING N N 28 FV8 NAN H2 SING N N 29 FV8 CAI H3 SING N N 30 FV8 CAK H5 SING N N 31 FV8 CAK H6 SING N N 32 FV8 CAL H7 SING N N 33 FV8 CAL H8 SING N N 34 FV8 OAE H9 SING N N 35 FV8 CA H10 SING N N 36 FV8 CB H11 SING N N 37 FV8 CG2 H12 SING N N 38 FV8 CG2 H13 SING N N 39 FV8 CG2 H14 SING N N 40 FV8 CAH H15 SING N N 41 FV8 CAF H16 SING N N 42 FV8 CAG H17 SING N N 43 FV8 OAC H18 SING N N 44 FV8 OAD H19 SING N N 45 # 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 FV8 InChI InChI 1.03 "InChI=1S/C16H18N4O5/c1-9-13(16(23)20(24)6-5-10-7-17-8-18-10)19-15(25-9)11-3-2-4-12(21)14(11)22/h2-4,7-9,13,21-22,24H,5-6H2,1H3,(H,17,18)/t9-,13+/m1/s1" FV8 InChIKey InChI 1.03 FCWIGDCVHNNXFS-RNCFNFMXSA-N FV8 SMILES_CANONICAL CACTVS 3.385 "C[C@H]1OC(=N[C@@H]1C(=O)N(O)CCc2c[nH]cn2)c3cccc(O)c3O" FV8 SMILES CACTVS 3.385 "C[CH]1OC(=N[CH]1C(=O)N(O)CCc2c[nH]cn2)c3cccc(O)c3O" FV8 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "C[C@@H]1[C@H](N=C(O1)c2cccc(c2O)O)C(=O)N(CCc3c[nH]cn3)O" FV8 SMILES "OpenEye OEToolkits" 2.0.6 "CC1C(N=C(O1)c2cccc(c2O)O)C(=O)N(CCc3c[nH]cn3)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 FV8 "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "(4~{S},5~{R})-2-[2,3-bis(oxidanyl)phenyl]-~{N}-[2-(1~{H}-imidazol-4-yl)ethyl]-5-methyl-~{N}-oxidanyl-4,5-dihydro-1,3-oxazole-4-carboxamide" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site FV8 "Create component" 2018-07-31 EBI FV8 "Initial release" 2018-10-10 RCSB #