data_BKO # _chem_comp.id BKO _chem_comp.name "1-[4-oxidanyl-2-(1,3-thiazolidin-3-ylcarbonyl)pyrrolidin-1-yl]-4-[2-[(~{E})-2-phenylethenyl]phenoxy]butan-1-one" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C26 H30 N2 O4 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2019-02-14 _chem_comp.pdbx_modified_date 2020-01-31 _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 466.592 _chem_comp.one_letter_code ? _chem_comp.three_letter_code BKO _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 6JCI _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 BKO C10 C1 C 0 1 N N N 107.170 1.956 165.414 0.795 -1.840 0.047 C10 BKO 1 BKO C13 C2 C 0 1 N N N 103.861 1.159 160.200 6.587 1.371 0.576 C13 BKO 2 BKO C15 C3 C 0 1 N N N 108.252 0.965 165.862 -0.531 -1.079 0.094 C15 BKO 3 BKO C20 C4 C 0 1 Y N N 108.162 3.026 168.448 -4.055 -2.055 -0.353 C20 BKO 4 BKO C21 C5 C 0 1 Y N N 108.906 4.030 169.034 -5.306 -1.423 -0.331 C21 BKO 5 BKO C22 C6 C 0 1 Y N N 106.828 2.801 168.778 -3.977 -3.414 -0.607 C22 BKO 6 BKO C24 C7 C 0 1 Y N N 108.310 4.834 170.001 -6.462 -2.171 -0.565 C24 BKO 7 BKO C26 C8 C 0 1 N N N 111.135 5.242 168.698 -6.601 0.624 -0.041 C26 BKO 8 BKO C28 C9 C 0 1 Y N N 112.505 5.095 168.215 -6.696 2.070 0.228 C28 BKO 9 BKO C01 C10 C 0 1 N N S 105.966 2.567 161.818 4.399 -0.520 0.566 C01 BKO 10 BKO C03 C11 C 0 1 N N N 106.185 1.428 160.936 4.518 0.545 -0.493 C03 BKO 11 BKO C04 C12 C 0 1 N N N 105.566 3.840 161.350 5.618 -1.464 0.505 C04 BKO 12 BKO C05 C13 C 0 1 N N N 106.109 4.031 163.547 3.620 -2.731 0.088 C05 BKO 13 BKO C06 C14 C 0 1 N N N 106.868 1.683 164.002 1.931 -0.887 0.313 C06 BKO 14 BKO C09 C15 C 0 1 N N S 105.632 4.721 162.457 4.995 -2.856 0.791 C09 BKO 15 BKO C12 C16 C 0 1 N N N 105.442 -0.255 159.228 5.717 2.466 -1.463 C12 BKO 16 BKO C16 C17 C 0 1 N N N 104.282 -0.667 158.561 7.234 2.758 -1.658 C16 BKO 17 BKO C18 C18 C 0 1 N N N 108.496 1.018 167.308 -1.685 -2.047 -0.176 C18 BKO 18 BKO C23 C19 C 0 1 N N N 110.305 4.206 168.648 -5.401 0.023 -0.062 C23 BKO 19 BKO C25 C20 C 0 1 Y N N 106.239 3.609 169.740 -5.128 -4.143 -0.837 C25 BKO 20 BKO C27 C21 C 0 1 Y N N 106.975 4.625 170.349 -6.366 -3.524 -0.816 C27 BKO 21 BKO C29 C22 C 0 1 Y N N 112.705 4.399 167.012 -5.539 2.819 0.457 C29 BKO 22 BKO C30 C23 C 0 1 Y N N 113.614 5.602 168.891 -7.944 2.700 0.250 C30 BKO 23 BKO C31 C24 C 0 1 Y N N 113.981 4.218 166.490 -5.636 4.172 0.709 C31 BKO 24 BKO C32 C25 C 0 1 Y N N 114.895 5.416 168.361 -8.025 4.053 0.503 C32 BKO 25 BKO C33 C26 C 0 1 Y N N 115.086 4.724 167.163 -6.875 4.787 0.735 C33 BKO 26 BKO N02 N1 N 0 1 N N N 106.383 2.700 163.134 3.202 -1.337 0.322 N02 BKO 27 BKO N07 N2 N 0 1 N N N 105.189 0.821 160.165 5.549 1.413 -0.464 N07 BKO 28 BKO O08 O1 O 0 1 N N N 107.334 1.082 160.743 3.686 0.621 -1.373 O08 BKO 29 BKO O11 O2 O 0 1 N N N 106.989 0.582 163.532 1.703 0.286 0.520 O11 BKO 30 BKO O14 O3 O 0 1 N N N 105.276 6.027 162.440 4.834 -3.066 2.195 O14 BKO 31 BKO O19 O4 O 0 1 N N N 108.843 2.318 167.525 -2.923 -1.337 -0.132 O19 BKO 32 BKO S17 S1 S 0 1 N N N 103.027 0.244 159.117 7.800 2.661 0.092 S17 BKO 33 BKO H1 H1 H 0 1 N N N 107.537 2.987 165.526 0.792 -2.623 0.806 H1 BKO 34 BKO H2 H2 H 0 1 N N N 106.264 1.822 166.023 0.922 -2.290 -0.938 H2 BKO 35 BKO H3 H3 H 0 1 N N N 103.748 2.223 159.944 6.157 1.602 1.551 H3 BKO 36 BKO H4 H4 H 0 1 N N N 107.931 -0.053 165.595 -0.657 -0.630 1.079 H4 BKO 37 BKO H5 H5 H 0 1 N N N 109.189 1.204 165.337 -0.528 -0.297 -0.665 H5 BKO 38 BKO H6 H6 H 0 1 N N N 106.265 2.016 168.296 -3.015 -3.905 -0.624 H6 BKO 39 BKO H7 H7 H 0 1 N N N 108.879 5.617 170.480 -7.429 -1.691 -0.549 H7 BKO 40 BKO H8 H8 H 0 1 N N N 110.798 6.189 169.094 -7.497 0.049 -0.222 H8 BKO 41 BKO H9 H9 H 0 1 N N N 106.244 4.181 160.553 6.074 -1.441 -0.484 H9 BKO 42 BKO H10 H10 H 0 1 N N N 107.030 4.505 163.916 3.722 -2.922 -0.981 H10 BKO 43 BKO H11 H11 H 0 1 N N N 105.856 -1.113 159.779 5.214 3.372 -1.125 H11 BKO 44 BKO H12 H12 H 0 1 N N N 104.091 -1.731 158.766 7.708 1.992 -2.272 H12 BKO 45 BKO H13 H13 H 0 1 N N N 107.588 0.755 167.870 -1.558 -2.497 -1.161 H13 BKO 46 BKO H14 H14 H 0 1 N N N 109.314 0.340 167.594 -1.688 -2.830 0.583 H14 BKO 47 BKO H15 H15 H 0 1 N N N 110.755 3.313 168.240 -4.505 0.598 0.119 H15 BKO 48 BKO H16 H16 H 0 1 N N N 105.207 3.451 170.018 -5.062 -5.203 -1.035 H16 BKO 49 BKO H17 H17 H 0 1 N N N 106.509 5.253 171.094 -7.260 -4.102 -0.997 H17 BKO 50 BKO H18 H18 H 0 1 N N N 111.853 3.997 166.483 -4.571 2.340 0.438 H18 BKO 51 BKO H19 H19 H 0 1 N N N 113.484 6.136 169.821 -8.842 2.128 0.069 H19 BKO 52 BKO H20 H20 H 0 1 N N N 114.113 3.684 165.561 -4.742 4.752 0.886 H20 BKO 53 BKO H21 H21 H 0 1 N N N 115.750 5.814 168.887 -8.988 4.541 0.520 H21 BKO 54 BKO H22 H22 H 0 1 N N N 116.080 4.584 166.765 -6.945 5.847 0.933 H22 BKO 55 BKO H23 H23 H 0 1 N N N 105.411 6.404 163.302 4.448 -3.923 2.423 H23 BKO 56 BKO H26 H26 H 0 1 N N N 104.401 -0.518 157.478 7.398 3.753 -2.074 H26 BKO 57 BKO H25 H25 H 0 1 N N N 106.174 0.090 158.483 5.284 2.142 -2.409 H25 BKO 58 BKO H24 H24 H 0 1 N N N 103.465 0.981 161.211 7.064 0.391 0.596 H24 BKO 59 BKO H28 H28 H 0 1 N N N 104.538 3.795 160.962 6.347 -1.203 1.273 H28 BKO 60 BKO H29 H29 H 0 1 N N N 105.354 4.026 164.347 2.904 -3.423 0.530 H29 BKO 61 BKO H27 H27 H 0 1 N N N 104.945 2.259 162.088 4.337 -0.057 1.551 H27 BKO 62 BKO H30 H30 H 0 1 N N N 106.660 4.996 162.179 5.592 -3.651 0.344 H30 BKO 63 # # 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 BKO C16 S17 SING N N 1 BKO C16 C12 SING N N 2 BKO S17 C13 SING N N 3 BKO C12 N07 SING N N 4 BKO N07 C13 SING N N 5 BKO N07 C03 SING N N 6 BKO O08 C03 DOUB N N 7 BKO C03 C01 SING N N 8 BKO C04 C01 SING N N 9 BKO C04 C09 SING N N 10 BKO C01 N02 SING N N 11 BKO O14 C09 SING N N 12 BKO C09 C05 SING N N 13 BKO N02 C05 SING N N 14 BKO N02 C06 SING N N 15 BKO O11 C06 DOUB N N 16 BKO C06 C10 SING N N 17 BKO C10 C15 SING N N 18 BKO C15 C18 SING N N 19 BKO C31 C29 DOUB Y N 20 BKO C31 C33 SING Y N 21 BKO C29 C28 SING Y N 22 BKO C33 C32 DOUB Y N 23 BKO C18 O19 SING N N 24 BKO O19 C20 SING N N 25 BKO C28 C26 SING N N 26 BKO C28 C30 DOUB Y N 27 BKO C32 C30 SING Y N 28 BKO C20 C22 DOUB Y N 29 BKO C20 C21 SING Y N 30 BKO C23 C26 DOUB N E 31 BKO C23 C21 SING N N 32 BKO C22 C25 SING Y N 33 BKO C21 C24 DOUB Y N 34 BKO C25 C27 DOUB Y N 35 BKO C24 C27 SING Y N 36 BKO C10 H1 SING N N 37 BKO C10 H2 SING N N 38 BKO C13 H3 SING N N 39 BKO C15 H4 SING N N 40 BKO C15 H5 SING N N 41 BKO C22 H6 SING N N 42 BKO C24 H7 SING N N 43 BKO C26 H8 SING N N 44 BKO C04 H9 SING N N 45 BKO C05 H10 SING N N 46 BKO C12 H11 SING N N 47 BKO C16 H12 SING N N 48 BKO C18 H13 SING N N 49 BKO C18 H14 SING N N 50 BKO C23 H15 SING N N 51 BKO C25 H16 SING N N 52 BKO C27 H17 SING N N 53 BKO C29 H18 SING N N 54 BKO C30 H19 SING N N 55 BKO C31 H20 SING N N 56 BKO C32 H21 SING N N 57 BKO C33 H22 SING N N 58 BKO O14 H23 SING N N 59 BKO C16 H26 SING N N 60 BKO C12 H25 SING N N 61 BKO C13 H24 SING N N 62 BKO C04 H28 SING N N 63 BKO C05 H29 SING N N 64 BKO C01 H27 SING N N 65 BKO C09 H30 SING N N 66 # # 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 BKO InChI InChI 1.03 "InChI=1S/C26H30N2O4S/c29-22-17-23(26(31)27-14-16-33-19-27)28(18-22)25(30)11-6-15-32-24-10-5-4-9-21(24)13-12-20-7-2-1-3-8-20/h1-5,7-10,12-13,22-23,29H,6,11,14-19H2/b13-12+" BKO InChIKey InChI 1.03 VJHGOPMDXSBFHZ-OUKQBFOZSA-N BKO SMILES_CANONICAL CACTVS 3.385 "O[C@H]1C[C@H](N(C1)C(=O)CCCOc2ccccc2\C=C\c3ccccc3)C(=O)N4CCSC4" BKO SMILES CACTVS 3.385 "O[CH]1C[CH](N(C1)C(=O)CCCOc2ccccc2C=Cc3ccccc3)C(=O)N4CCSC4" BKO SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "c1ccc(cc1)/C=C/c2ccccc2OCCCC(=O)N3CC(CC3C(=O)N4CCSC4)O" BKO SMILES "OpenEye OEToolkits" 2.0.6 "c1ccc(cc1)C=Cc2ccccc2OCCCC(=O)N3CC(CC3C(=O)N4CCSC4)O" # _pdbx_chem_comp_identifier.comp_id BKO _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 "1-[4-oxidanyl-2-(1,3-thiazolidin-3-ylcarbonyl)pyrrolidin-1-yl]-4-[2-[(~{E})-2-phenylethenyl]phenoxy]butan-1-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 BKO "Create component" 2019-02-14 PDBJ BKO "Initial release" 2020-02-05 RCSB ##