data_DY5 # _chem_comp.id DY5 _chem_comp.name "(2~{S})-6-methyl-5-nitro-2-(trifluoromethyl)-2,3-dihydrochromen-4-one" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C11 H8 F3 N O4" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2018-02-05 _chem_comp.pdbx_modified_date 2019-03-08 _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 275.181 _chem_comp.one_letter_code ? _chem_comp.three_letter_code DY5 _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 6FNE _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 DY5 C10 C1 C 0 1 N N N 32.272 10.217 -1.262 -1.351 1.293 -0.359 C10 DY5 1 DY5 C13 C2 C 0 1 N N N 33.881 10.986 0.421 -3.472 0.030 0.059 C13 DY5 2 DY5 C01 C3 C 0 1 N N N 29.869 15.867 -2.804 4.282 -1.495 0.049 C01 DY5 3 DY5 C02 C4 C 0 1 Y N N 30.372 14.742 -1.989 2.780 -1.379 0.020 C02 DY5 4 DY5 C03 C5 C 0 1 Y N N 30.752 13.538 -2.557 2.188 -0.135 -0.003 C03 DY5 5 DY5 C04 C6 C 0 1 Y N N 31.250 12.439 -1.777 0.795 -0.035 -0.032 C04 DY5 6 DY5 C05 C7 C 0 1 Y N N 31.329 12.651 -0.396 0.003 -1.194 -0.043 C05 DY5 7 DY5 C06 C8 C 0 1 Y N N 30.938 13.886 0.200 0.621 -2.437 -0.016 C06 DY5 8 DY5 C07 C9 C 0 1 Y N N 30.469 14.912 -0.591 1.998 -2.524 0.015 C07 DY5 9 DY5 C09 C10 C 0 1 N N S 32.484 10.697 -0.049 -1.974 0.091 0.366 C09 DY5 10 DY5 C11 C11 C 0 1 N N N 31.672 11.090 -2.303 0.135 1.283 -0.047 C11 DY5 11 DY5 F14 F1 F 0 1 N N N 34.327 10.030 1.257 -4.040 -1.065 0.719 F14 DY5 12 DY5 F15 F2 F 0 1 N N N 34.769 11.156 -0.590 -4.086 1.209 0.497 F15 DY5 13 DY5 F16 F3 F 0 1 N N N 33.896 12.157 1.121 -3.660 -0.108 -1.321 F16 DY5 14 DY5 N17 N1 N 1 1 N N N 30.631 13.414 -4.120 3.022 1.087 0.002 N17 DY5 15 DY5 O08 O1 O 0 1 N N N 31.754 11.670 0.489 -1.347 -1.110 -0.084 O08 DY5 16 DY5 O12 O2 O 0 1 N N N 31.527 10.722 -3.464 0.747 2.306 0.178 O12 DY5 17 DY5 O18 O3 O 0 1 N N N 31.534 13.921 -4.756 3.386 1.581 -1.050 O18 DY5 18 DY5 O19 O4 O -1 1 N N N 29.673 12.851 -4.614 3.344 1.600 1.059 O19 DY5 19 DY5 H1 H1 H 0 1 N N N 31.605 9.349 -1.150 -1.505 1.199 -1.434 H1 DY5 20 DY5 H2 H2 H 0 1 N N N 33.246 9.883 -1.648 -1.801 2.218 0.002 H2 DY5 21 DY5 H3 H3 H 0 1 N N N 28.776 15.792 -2.898 4.664 -1.533 -0.971 H3 DY5 22 DY5 H4 H4 H 0 1 N N N 30.131 16.818 -2.317 4.703 -0.632 0.563 H4 DY5 23 DY5 H5 H5 H 0 1 N N N 30.326 15.829 -3.804 4.566 -2.406 0.577 H5 DY5 24 DY5 H6 H6 H 0 1 N N N 31.009 14.017 1.270 0.024 -3.336 -0.019 H6 DY5 25 DY5 H7 H7 H 0 1 N N N 30.175 15.848 -0.140 2.472 -3.494 0.036 H7 DY5 26 DY5 H8 H8 H 0 1 N N N 32.228 9.838 0.588 -1.827 0.198 1.440 H8 DY5 27 # # 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 DY5 O18 N17 DOUB N N 1 DY5 O19 N17 SING N N 2 DY5 N17 C03 SING N N 3 DY5 O12 C11 DOUB N N 4 DY5 C01 C02 SING N N 5 DY5 C03 C02 DOUB Y N 6 DY5 C03 C04 SING Y N 7 DY5 C11 C04 SING N N 8 DY5 C11 C10 SING N N 9 DY5 C02 C07 SING Y N 10 DY5 C04 C05 DOUB Y N 11 DY5 C10 C09 SING N N 12 DY5 C07 C06 DOUB Y N 13 DY5 F15 C13 SING N N 14 DY5 C05 C06 SING Y N 15 DY5 C05 O08 SING N N 16 DY5 C09 C13 SING N N 17 DY5 C09 O08 SING N N 18 DY5 C13 F16 SING N N 19 DY5 C13 F14 SING N N 20 DY5 C10 H1 SING N N 21 DY5 C10 H2 SING N N 22 DY5 C01 H3 SING N N 23 DY5 C01 H4 SING N N 24 DY5 C01 H5 SING N N 25 DY5 C06 H6 SING N N 26 DY5 C07 H7 SING N N 27 DY5 C09 H8 SING N N 28 # # 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 DY5 InChI InChI 1.03 "InChI=1S/C11H8F3NO4/c1-5-2-3-7-9(10(5)15(17)18)6(16)4-8(19-7)11(12,13)14/h2-3,8H,4H2,1H3/t8-/m0/s1" DY5 InChIKey InChI 1.03 KKSLSIQCLLMHCM-QMMMGPOBSA-N DY5 SMILES_CANONICAL CACTVS 3.385 "Cc1ccc2O[C@@H](CC(=O)c2c1[N+]([O-])=O)C(F)(F)F" DY5 SMILES CACTVS 3.385 "Cc1ccc2O[CH](CC(=O)c2c1[N+]([O-])=O)C(F)(F)F" DY5 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "Cc1ccc2c(c1[N+](=O)[O-])C(=O)C[C@H](O2)C(F)(F)F" DY5 SMILES "OpenEye OEToolkits" 2.0.6 "Cc1ccc2c(c1[N+](=O)[O-])C(=O)CC(O2)C(F)(F)F" # _pdbx_chem_comp_identifier.comp_id DY5 _pdbx_chem_comp_identifier.type "SYSTEMATIC NAME" _pdbx_chem_comp_identifier.program "OpenEye OEToolkits" _pdbx_chem_comp_identifier.program_version 2.0.6 _pdbx_chem_comp_identifier.identifier "(2~{S})-6-methyl-5-nitro-2-(trifluoromethyl)-2,3-dihydrochromen-4-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 DY5 "Create component" 2018-02-05 RCSB DY5 "Initial release" 2019-03-13 RCSB ##