data_UNY # _chem_comp.id UNY _chem_comp.name "(2~{R})-4-[6-(2-fluoranyl-4-methoxy-phenyl)-3-oxidanylidene-1~{H}-isoindol-2-yl]-2-methyl-2-methylsulfonyl-~{N}-oxidanyl-butanamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C21 H23 F N2 O6 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2018-11-09 _chem_comp.pdbx_modified_date 2019-12-13 _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 450.481 _chem_comp.one_letter_code ? _chem_comp.three_letter_code UNY _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 6I47 _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 UNY O2 O1 O 0 1 N N N 5.454 1.518 10.019 4.514 -2.527 0.854 O2 UNY 1 UNY C1 C1 C 0 1 N N N 6.559 1.142 9.644 5.222 -1.738 0.265 C1 UNY 2 UNY N N1 N 0 1 N N N 7.263 0.431 10.416 6.561 -1.884 0.290 N UNY 3 UNY O3 O2 O 0 1 N N N 6.709 0.150 11.683 7.143 -2.960 1.005 O3 UNY 4 UNY C C2 C 0 1 N N R 7.117 1.476 8.256 4.603 -0.597 -0.501 C UNY 5 UNY C19 C3 C 0 1 N N N 8.350 0.630 8.004 4.673 -0.892 -2.000 C19 UNY 6 UNY S S1 S 0 1 N N N 7.500 3.118 8.131 5.508 0.934 -0.142 S UNY 7 UNY C20 C4 C 0 1 N N N 6.079 3.965 8.180 5.155 1.173 1.622 C20 UNY 8 UNY O O3 O 0 1 N N N 8.143 3.411 6.868 6.898 0.684 -0.296 O UNY 9 UNY O1 O4 O 0 1 N N N 8.334 3.511 9.234 4.909 1.995 -0.872 O1 UNY 10 UNY C2 C5 C 0 1 N N N 6.060 1.098 7.225 3.140 -0.435 -0.081 C2 UNY 11 UNY C3 C6 C 0 1 N N N 5.801 -0.403 7.059 2.473 0.628 -0.956 C3 UNY 12 UNY N1 N2 N 0 1 N N N 5.174 -0.557 5.750 1.045 0.696 -0.638 N1 UNY 13 UNY C4 C7 C 0 1 N N N 5.841 -0.653 4.582 0.488 1.489 0.294 C4 UNY 14 UNY O4 O5 O 0 1 N N N 7.138 -0.677 4.493 1.100 2.263 1.004 O4 UNY 15 UNY C5 C8 C 0 1 Y N N 5.033 -0.752 3.467 -0.972 1.287 0.332 C5 UNY 16 UNY C6 C9 C 0 1 Y N N 5.307 -0.888 2.115 -1.979 1.860 1.115 C6 UNY 17 UNY C7 C10 C 0 1 Y N N 4.235 -0.951 1.246 -3.288 1.474 0.941 C7 UNY 18 UNY C11 C11 C 0 1 N N N 3.858 -0.561 5.418 -0.013 -0.085 -1.288 C11 UNY 19 UNY C10 C12 C 0 1 Y N N 3.767 -0.697 3.989 -1.306 0.324 -0.626 C10 UNY 20 UNY C9 C13 C 0 1 Y N N 2.688 -0.765 3.116 -2.612 -0.057 -0.803 C9 UNY 21 UNY C8 C14 C 0 1 Y N N 2.943 -0.888 1.741 -3.616 0.513 -0.016 C8 UNY 22 UNY C12 C15 C 0 1 Y N N 1.839 -0.989 0.767 -5.027 0.101 -0.201 C12 UNY 23 UNY C13 C16 C 0 1 Y N N 0.672 -1.790 1.132 -5.799 -0.268 0.904 C13 UNY 24 UNY F F1 F 0 1 N N N 0.679 -2.369 2.337 -5.260 -0.250 2.143 F UNY 25 UNY C18 C17 C 0 1 Y N N 1.881 -0.389 -0.484 -5.589 0.086 -1.477 C18 UNY 26 UNY C17 C18 C 0 1 Y N N 0.809 -0.537 -1.354 -6.905 -0.293 -1.644 C17 UNY 27 UNY C15 C19 C 0 1 Y N N -0.303 -1.293 -1.002 -7.670 -0.660 -0.545 C15 UNY 28 UNY C14 C20 C 0 1 Y N N -0.386 -1.917 0.243 -7.114 -0.652 0.727 C14 UNY 29 UNY O5 O6 O 0 1 N N N -1.334 -1.423 -1.885 -8.965 -1.032 -0.716 O5 UNY 30 UNY C16 C21 C 0 1 N N N -2.519 -2.117 -1.484 -9.695 -1.397 0.458 C16 UNY 31 UNY H1 H1 H 0 1 N N N 8.162 0.087 10.144 7.127 -1.253 -0.181 H1 UNY 32 UNY H2 H2 H 0 1 N N N 5.851 0.552 11.750 8.109 -2.982 0.965 H2 UNY 33 UNY H3 H3 H 0 1 N N N 9.128 0.887 8.738 4.129 -1.811 -2.216 H3 UNY 34 UNY H4 H4 H 0 1 N N N 8.090 -0.434 8.102 4.226 -0.066 -2.554 H4 UNY 35 UNY H5 H5 H 0 1 N N N 8.726 0.824 6.989 5.715 -1.007 -2.299 H5 UNY 36 UNY H6 H6 H 0 1 N N N 5.564 3.763 9.131 5.523 0.316 2.185 H6 UNY 37 UNY H7 H7 H 0 1 N N N 6.291 5.041 8.099 5.650 2.078 1.972 H7 UNY 38 UNY H8 H8 H 0 1 N N N 5.438 3.653 7.342 4.079 1.268 1.767 H8 UNY 39 UNY H9 H9 H 0 1 N N N 6.381 1.495 6.251 2.620 -1.385 -0.203 H9 UNY 40 UNY H10 H10 H 0 1 N N N 5.113 1.574 7.521 3.094 -0.127 0.964 H10 UNY 41 UNY H11 H11 H 0 1 N N N 5.129 -0.765 7.851 2.935 1.597 -0.765 H11 UNY 42 UNY H12 H12 H 0 1 N N N 6.748 -0.962 7.098 2.599 0.366 -2.006 H12 UNY 43 UNY H13 H13 H 0 1 N N N 6.323 -0.943 1.754 -1.729 2.603 1.857 H13 UNY 44 UNY H14 H14 H 0 1 N N N 4.404 -1.049 0.184 -4.065 1.917 1.547 H14 UNY 45 UNY H15 H15 H 0 1 N N N 3.389 0.382 5.735 -0.047 0.144 -2.353 H15 UNY 46 UNY H16 H16 H 0 1 N N N 3.351 -1.405 5.908 0.162 -1.150 -1.139 H16 UNY 47 UNY H17 H17 H 0 1 N N N 1.675 -0.724 3.487 -2.863 -0.801 -1.545 H17 UNY 48 UNY H18 H18 H 0 1 N N N 2.743 0.190 -0.779 -4.996 0.371 -2.332 H18 UNY 49 UNY H19 H19 H 0 1 N N N 0.840 -0.056 -2.321 -7.341 -0.300 -2.632 H19 UNY 50 UNY H20 H20 H 0 1 N N N -1.261 -2.491 0.511 -7.712 -0.938 1.579 H20 UNY 51 UNY H21 H21 H 0 1 N N N -3.239 -2.125 -2.316 -9.208 -2.244 0.940 H21 UNY 52 UNY H22 H22 H 0 1 N N N -2.263 -3.151 -1.211 -9.722 -0.552 1.146 H22 UNY 53 UNY H23 H23 H 0 1 N N N -2.966 -1.608 -0.617 -10.713 -1.672 0.181 H23 UNY 54 # # 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 UNY O5 C16 SING N N 1 UNY O5 C15 SING N N 2 UNY C17 C15 DOUB Y N 3 UNY C17 C18 SING Y N 4 UNY C15 C14 SING Y N 5 UNY C18 C12 DOUB Y N 6 UNY C14 C13 DOUB Y N 7 UNY C12 C13 SING Y N 8 UNY C12 C8 SING N N 9 UNY C13 F SING N N 10 UNY C7 C8 DOUB Y N 11 UNY C7 C6 SING Y N 12 UNY C8 C9 SING Y N 13 UNY C6 C5 DOUB Y N 14 UNY C9 C10 DOUB Y N 15 UNY C5 C10 SING Y N 16 UNY C5 C4 SING N N 17 UNY C10 C11 SING N N 18 UNY O4 C4 DOUB N N 19 UNY C4 N1 SING N N 20 UNY C11 N1 SING N N 21 UNY N1 C3 SING N N 22 UNY O S DOUB N N 23 UNY C3 C2 SING N N 24 UNY C2 C SING N N 25 UNY C19 C SING N N 26 UNY S C20 SING N N 27 UNY S C SING N N 28 UNY S O1 DOUB N N 29 UNY C C1 SING N N 30 UNY C1 O2 DOUB N N 31 UNY C1 N SING N N 32 UNY N O3 SING N N 33 UNY N H1 SING N N 34 UNY O3 H2 SING N N 35 UNY C19 H3 SING N N 36 UNY C19 H4 SING N N 37 UNY C19 H5 SING N N 38 UNY C20 H6 SING N N 39 UNY C20 H7 SING N N 40 UNY C20 H8 SING N N 41 UNY C2 H9 SING N N 42 UNY C2 H10 SING N N 43 UNY C3 H11 SING N N 44 UNY C3 H12 SING N N 45 UNY C6 H13 SING N N 46 UNY C7 H14 SING N N 47 UNY C11 H15 SING N N 48 UNY C11 H16 SING N N 49 UNY C9 H17 SING N N 50 UNY C18 H18 SING N N 51 UNY C17 H19 SING N N 52 UNY C14 H20 SING N N 53 UNY C16 H21 SING N N 54 UNY C16 H22 SING N N 55 UNY C16 H23 SING N N 56 # # 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 UNY InChI InChI 1.03 "InChI=1S/C21H23FN2O6S/c1-21(20(26)23-27,31(3,28)29)8-9-24-12-14-10-13(4-6-17(14)19(24)25)16-7-5-15(30-2)11-18(16)22/h4-7,10-11,27H,8-9,12H2,1-3H3,(H,23,26)/t21-/m1/s1" UNY InChIKey InChI 1.03 BYDRVBMZUCDIRW-OAQYLSRUSA-N UNY SMILES_CANONICAL CACTVS 3.385 "COc1ccc(c(F)c1)c2ccc3C(=O)N(CC[C@](C)(C(=O)NO)[S](C)(=O)=O)Cc3c2" UNY SMILES CACTVS 3.385 "COc1ccc(c(F)c1)c2ccc3C(=O)N(CC[C](C)(C(=O)NO)[S](C)(=O)=O)Cc3c2" UNY SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "C[C@@](CCN1Cc2cc(ccc2C1=O)c3ccc(cc3F)OC)(C(=O)NO)S(=O)(=O)C" UNY SMILES "OpenEye OEToolkits" 2.0.6 "CC(CCN1Cc2cc(ccc2C1=O)c3ccc(cc3F)OC)(C(=O)NO)S(=O)(=O)C" # _pdbx_chem_comp_identifier.comp_id UNY _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~{R})-4-[6-(2-fluoranyl-4-methoxy-phenyl)-3-oxidanylidene-1~{H}-isoindol-2-yl]-2-methyl-2-methylsulfonyl-~{N}-oxidanyl-butanamide" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site UNY "Create component" 2018-11-09 EBI UNY "Other modification" 2018-11-20 EBI UNY "Initial release" 2019-12-18 RCSB ##