data_UNZ # _chem_comp.id UNZ _chem_comp.name "(2~{S})-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 2018-11-12 _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 UNZ _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 UNZ O2 O1 O 0 1 N N N 5.136 1.227 9.927 4.755 1.394 2.040 O2 UNZ 1 UNZ C1 C1 C 0 1 N N N 6.311 1.213 9.533 5.390 0.758 1.226 C1 UNZ 2 UNZ N N1 N 0 1 N N N 7.228 0.883 10.347 6.694 0.497 1.444 N UNZ 3 UNZ O3 O2 O 0 1 N N N 6.869 0.503 11.660 7.323 0.966 2.623 O3 UNZ 4 UNZ C C2 C 0 1 N N S 6.745 1.637 8.107 4.719 0.254 -0.025 C UNZ 5 UNZ C19 C3 C 0 1 N N N 6.492 3.134 8.016 5.154 1.110 -1.217 C19 UNZ 6 UNZ S S1 S 0 1 N N N 8.376 1.493 7.816 5.197 -1.472 -0.314 S UNZ 7 UNZ C20 C4 C 0 1 N N N 8.677 2.010 6.253 4.575 -2.289 1.181 C20 UNZ 8 UNZ O O3 O 0 1 N N N 8.804 0.134 7.966 4.471 -1.962 -1.434 O UNZ 9 UNZ O1 O4 O 0 1 N N N 9.159 2.329 8.696 6.616 -1.554 -0.318 O1 UNZ 10 UNZ C2 C5 C 0 1 N N N 5.969 1.024 6.938 3.201 0.342 0.139 C2 UNZ 11 UNZ C3 C6 C 0 1 N N N 5.472 -0.420 6.928 2.522 -0.048 -1.176 C3 UNZ 12 UNZ N1 N2 N 0 1 N N N 4.732 -0.567 5.657 1.077 0.163 -1.061 N1 UNZ 13 UNZ C4 C7 C 0 1 N N N 5.301 -0.559 4.436 0.426 1.299 -1.366 C4 UNZ 14 UNZ O4 O5 O 0 1 N N N 6.577 -0.441 4.269 0.954 2.312 -1.781 O4 UNZ 15 UNZ C5 C8 C 0 1 Y N N 4.427 -0.688 3.366 -1.020 1.141 -1.125 C5 UNZ 16 UNZ C6 C9 C 0 1 Y N N 4.602 -0.744 1.990 -2.099 2.016 -1.280 C6 UNZ 17 UNZ C7 C10 C 0 1 Y N N 3.474 -0.872 1.202 -3.373 1.600 -0.968 C7 UNZ 18 UNZ C11 C11 C 0 1 N N N 3.403 -0.680 5.404 0.102 -0.832 -0.601 C11 UNZ 19 UNZ C10 C12 C 0 1 Y N N 3.204 -0.770 3.976 -1.246 -0.156 -0.652 C10 UNZ 20 UNZ C9 C13 C 0 1 Y N N 2.061 -0.906 3.178 -2.516 -0.573 -0.344 C9 UNZ 21 UNZ C8 C14 C 0 1 Y N N 2.209 -0.957 1.782 -3.592 0.305 -0.496 C8 UNZ 22 UNZ C12 C15 C 0 1 Y N N 1.106 -1.123 0.799 -4.965 -0.139 -0.161 C12 UNZ 23 UNZ C13 C16 C 0 1 Y N N -0.179 -1.833 1.059 -5.774 0.646 0.665 C13 UNZ 24 UNZ F F1 F 0 1 N N N -0.463 -2.376 2.262 -5.305 1.812 1.160 F UNZ 25 UNZ C18 C17 C 0 1 Y N N 1.339 -0.623 -0.478 -5.456 -1.339 -0.674 C18 UNZ 26 UNZ C17 C18 C 0 1 Y N N 0.394 -0.751 -1.479 -6.736 -1.748 -0.365 C17 UNZ 27 UNZ C15 C19 C 0 1 Y N N -0.810 -1.399 -1.239 -7.538 -0.966 0.457 C15 UNZ 28 UNZ C14 C20 C 0 1 Y N N -1.101 -1.933 0.021 -7.053 0.227 0.975 C14 UNZ 29 UNZ O5 O6 O 0 1 N N N -1.707 -1.504 -2.270 -8.799 -1.372 0.758 O5 UNZ 30 UNZ C16 C21 C 0 1 N N N -2.851 -2.360 -2.160 -9.569 -0.520 1.609 C16 UNZ 31 UNZ H1 H1 H 0 1 N N N 8.187 0.892 10.064 7.202 -0.012 0.793 H1 UNZ 32 UNZ HO3 H2 H 0 1 N N N 5.927 0.566 11.762 8.258 0.730 2.690 HO3 UNZ 33 UNZ H191 H3 H 0 0 N N N 7.023 3.646 8.832 6.236 1.047 -1.334 H191 UNZ 34 UNZ H193 H4 H 0 0 N N N 6.857 3.509 7.049 4.669 0.745 -2.122 H193 UNZ 35 UNZ H192 H5 H 0 0 N N N 5.413 3.329 8.102 4.867 2.147 -1.043 H192 UNZ 36 UNZ H201 H6 H 0 0 N N N 8.347 3.053 6.141 4.801 -3.354 1.134 H201 UNZ 37 UNZ H203 H7 H 0 0 N N N 9.755 1.942 6.046 5.053 -1.854 2.059 H203 UNZ 38 UNZ H202 H8 H 0 0 N N N 8.127 1.374 5.544 3.496 -2.149 1.248 H202 UNZ 39 UNZ H22 H9 H 0 1 N N N 6.620 1.125 6.057 2.881 -0.338 0.928 H22 UNZ 40 UNZ H21 H10 H 0 1 N N N 5.075 1.652 6.807 2.922 1.362 0.403 H21 UNZ 41 UNZ H32 H11 H 0 1 N N N 4.807 -0.605 7.785 2.916 0.567 -1.985 H32 UNZ 42 UNZ H31 H12 H 0 1 N N N 6.320 -1.120 6.964 2.720 -1.099 -1.390 H31 UNZ 43 UNZ H6 H13 H 0 1 N N N 5.587 -0.689 1.550 -1.932 3.019 -1.644 H6 UNZ 44 UNZ H7 H14 H 0 1 N N N 3.573 -0.907 0.127 -4.205 2.278 -1.087 H7 UNZ 45 UNZ H112 H15 H 0 0 N N N 2.876 0.203 5.795 0.113 -1.700 -1.260 H112 UNZ 46 UNZ H2 H16 H 0 1 N N N 3.011 -1.586 5.889 0.330 -1.135 0.421 H2 UNZ 47 UNZ H9 H17 H 0 1 N N N 1.082 -0.971 3.629 -2.684 -1.576 0.020 H9 UNZ 48 UNZ H18 H18 H 0 1 N N N 2.274 -0.126 -0.691 -4.834 -1.949 -1.313 H18 UNZ 49 UNZ H17 H19 H 0 1 N N N 0.595 -0.342 -2.458 -7.118 -2.675 -0.766 H17 UNZ 50 UNZ H14 H20 H 0 1 N N N -2.047 -2.426 0.189 -7.679 0.833 1.613 H14 UNZ 51 UNZ H163 H21 H 0 0 N N N -3.442 -2.304 -3.086 -9.061 -0.407 2.566 H163 UNZ 52 UNZ H162 H22 H 0 0 N N N -2.519 -3.396 -1.999 -9.681 0.457 1.139 H162 UNZ 53 UNZ H161 H23 H 0 0 N N N -3.470 -2.037 -1.310 -10.553 -0.961 1.769 H161 UNZ 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 UNZ O5 C16 SING N N 1 UNZ O5 C15 SING N N 2 UNZ C17 C15 DOUB Y N 3 UNZ C17 C18 SING Y N 4 UNZ C15 C14 SING Y N 5 UNZ C18 C12 DOUB Y N 6 UNZ C14 C13 DOUB Y N 7 UNZ C12 C13 SING Y N 8 UNZ C12 C8 SING N N 9 UNZ C13 F SING N N 10 UNZ C7 C8 DOUB Y N 11 UNZ C7 C6 SING Y N 12 UNZ C8 C9 SING Y N 13 UNZ C6 C5 DOUB Y N 14 UNZ C9 C10 DOUB Y N 15 UNZ C5 C10 SING Y N 16 UNZ C5 C4 SING N N 17 UNZ C10 C11 SING N N 18 UNZ O4 C4 DOUB N N 19 UNZ C4 N1 SING N N 20 UNZ C11 N1 SING N N 21 UNZ N1 C3 SING N N 22 UNZ C20 S SING N N 23 UNZ C3 C2 SING N N 24 UNZ C2 C SING N N 25 UNZ S O DOUB N N 26 UNZ S C SING N N 27 UNZ S O1 DOUB N N 28 UNZ C19 C SING N N 29 UNZ C C1 SING N N 30 UNZ C1 O2 DOUB N N 31 UNZ C1 N SING N N 32 UNZ N O3 SING N N 33 UNZ N H1 SING N N 34 UNZ O3 HO3 SING N N 35 UNZ C19 H191 SING N N 36 UNZ C19 H193 SING N N 37 UNZ C19 H192 SING N N 38 UNZ C20 H201 SING N N 39 UNZ C20 H203 SING N N 40 UNZ C20 H202 SING N N 41 UNZ C2 H22 SING N N 42 UNZ C2 H21 SING N N 43 UNZ C3 H32 SING N N 44 UNZ C3 H31 SING N N 45 UNZ C6 H6 SING N N 46 UNZ C7 H7 SING N N 47 UNZ C11 H112 SING N N 48 UNZ C11 H2 SING N N 49 UNZ C9 H9 SING N N 50 UNZ C18 H18 SING N N 51 UNZ C17 H17 SING N N 52 UNZ C14 H14 SING N N 53 UNZ C16 H163 SING N N 54 UNZ C16 H162 SING N N 55 UNZ C16 H161 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 UNZ 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-/m0/s1" UNZ InChIKey InChI 1.03 BYDRVBMZUCDIRW-NRFANRHFSA-N UNZ SMILES_CANONICAL CACTVS 3.385 "COc1ccc(c(F)c1)c2ccc3C(=O)N(CC[C@@](C)(C(=O)NO)[S](C)(=O)=O)Cc3c2" UNZ SMILES CACTVS 3.385 "COc1ccc(c(F)c1)c2ccc3C(=O)N(CC[C](C)(C(=O)NO)[S](C)(=O)=O)Cc3c2" UNZ SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "C[C@](CCN1Cc2cc(ccc2C1=O)c3ccc(cc3F)OC)(C(=O)NO)S(=O)(=O)C" UNZ 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 UNZ _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})-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 UNZ "Create component" 2018-11-12 EBI UNZ "Initial release" 2019-12-18 RCSB ##