data_YXS # _chem_comp.id YXS _chem_comp.name "(2S)-sulfonatepropionyl-CoA" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C24 H40 N7 O20 P3 S2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms "(2~{S})-1-[2-[3-[[(2~{R})-4-[[[(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-4-oxidanyl-3-phosphonooxy-oxolan-2-yl]methoxy-oxidanyl-phosphoryl]oxy-oxidanyl-phosphoryl]oxy-3,3-dimethyl-2-oxidanyl-butanoyl]amino]propanoylamino]ethylsulfanyl]-1-oxidanylidene-propane-2-sulfonic acid" _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2019-02-25 _chem_comp.pdbx_modified_date 2021-03-13 _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 903.661 _chem_comp.one_letter_code ? _chem_comp.three_letter_code YXS _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 6N95 _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 YXS O33 O1 O 0 1 N N N 19.750 27.043 13.423 -9.503 -2.931 2.023 O33 YXS 1 YXS P3 P1 P 0 1 N N N 19.286 26.685 14.809 -9.435 -1.967 0.902 P3 YXS 2 YXS O31 O2 O 0 1 N N N 19.193 27.891 15.705 -10.672 -2.219 -0.098 O31 YXS 3 YXS O32 O3 O 0 1 N N N 18.049 25.832 14.772 -9.509 -0.466 1.480 O32 YXS 4 YXS "O3'" O4 O 0 1 N N N 20.498 25.801 15.417 -8.051 -2.167 0.104 "O3'" YXS 5 YXS "C3'" C1 C 0 1 N N S 20.373 25.075 16.623 -6.772 -2.115 0.740 "C3'" YXS 6 YXS "C2'" C2 C 0 1 N N R 21.157 23.799 16.442 -5.968 -3.405 0.447 "C2'" YXS 7 YXS "O2'" O5 O 0 1 N N N 21.014 23.179 15.139 -6.836 -4.467 0.048 "O2'" YXS 8 YXS "C1'" C3 C 0 1 N N R 22.542 24.367 16.700 -5.060 -2.961 -0.729 "C1'" YXS 9 YXS N9 N1 N 0 1 Y N N 23.441 23.267 17.127 -3.853 -3.789 -0.789 N9 YXS 10 YXS C4 C4 C 0 1 Y N N 24.575 23.017 16.486 -3.731 -5.003 -1.417 C4 YXS 11 YXS N3 N2 N 0 1 Y N N 25.172 23.556 15.410 -4.549 -5.784 -2.115 N3 YXS 12 YXS C2 C5 C 0 1 Y N N 26.346 23.046 14.998 -4.126 -6.929 -2.607 C2 YXS 13 YXS N1 N3 N 0 1 Y N N 26.965 22.003 15.609 -2.888 -7.359 -2.438 N1 YXS 14 YXS C6 C6 C 0 1 Y N N 26.457 21.395 16.696 -2.000 -6.646 -1.755 C6 YXS 15 YXS N6 N4 N 0 1 N N N 27.072 20.368 17.317 -0.705 -7.105 -1.583 N6 YXS 16 YXS C5 C7 C 0 1 Y N N 25.189 21.893 17.215 -2.405 -5.415 -1.210 C5 YXS 17 YXS N7 N5 N 0 1 Y N N 24.364 21.573 18.237 -1.796 -4.451 -0.480 N7 YXS 18 YXS C8 C8 C 0 1 Y N N 23.296 22.418 18.178 -2.643 -3.493 -0.235 C8 YXS 19 YXS "O4'" O6 O 0 1 N N N 22.457 25.426 17.688 -4.724 -1.597 -0.399 "O4'" YXS 20 YXS "C4'" C9 C 0 1 N N R 21.069 25.801 17.761 -5.914 -0.988 0.132 "C4'" YXS 21 YXS "C5'" C10 C 0 1 N N N 20.443 25.313 19.067 -5.541 0.024 1.217 "C5'" YXS 22 YXS "O5'" O7 O 0 1 N N N 20.067 23.950 18.846 -4.845 1.123 0.624 "O5'" YXS 23 YXS P1 P2 P 0 1 N N N 18.791 23.300 19.548 -4.301 2.378 1.473 P1 YXS 24 YXS O11 O8 O 0 1 N N N 17.636 24.187 19.168 -5.548 3.184 2.097 O11 YXS 25 YXS O12 O9 O 0 1 N N N 18.535 21.883 19.149 -3.430 1.893 2.567 O12 YXS 26 YXS O6 O10 O 0 1 N N N 18.994 23.473 21.132 -3.459 3.354 0.509 O6 YXS 27 YXS P2 P3 P 0 1 N N N 18.346 22.476 22.192 -2.355 4.498 0.764 P2 YXS 28 YXS O21 O11 O 0 1 N N N 18.482 23.147 23.502 -3.076 5.823 1.326 O21 YXS 29 YXS O22 O12 O 0 1 N N N 16.969 22.161 21.746 -1.366 4.016 1.753 O22 YXS 30 YXS O7 O13 O 0 1 N N N 19.175 21.077 22.256 -1.607 4.840 -0.621 O7 YXS 31 YXS CPB C11 C 0 1 N N N 20.560 21.114 22.579 -0.502 5.741 -0.706 CPB YXS 32 YXS CPA C12 C 0 1 N N N 21.237 19.850 22.084 -0.033 5.837 -2.159 CPA YXS 33 YXS CP9 C13 C 0 1 N N N 20.716 18.674 22.889 0.399 4.453 -2.648 CP9 YXS 34 YXS CP8 C14 C 0 1 N N N 22.734 20.008 22.295 -1.179 6.352 -3.032 CP8 YXS 35 YXS CP7 C15 C 0 1 N N R 20.957 19.624 20.596 1.151 6.803 -2.250 CP7 YXS 36 YXS OP3 O14 O 0 1 N N N 21.267 20.830 19.903 0.715 8.123 -1.920 OP3 YXS 37 YXS CP6 C16 C 0 1 N N N 21.812 18.526 20.025 2.226 6.372 -1.286 CP6 YXS 38 YXS OP2 O15 O 0 1 N N N 21.610 17.349 20.280 2.448 7.031 -0.292 OP2 YXS 39 YXS NP2 N6 N 0 1 N N N 22.802 18.925 19.238 2.940 5.255 -1.527 NP2 YXS 40 YXS CP5 C17 C 0 1 N N N 23.706 18.002 18.593 3.912 4.780 -0.540 CP5 YXS 41 YXS CP4 C18 C 0 1 N N N 24.775 17.474 19.545 4.581 3.504 -1.056 CP4 YXS 42 YXS CP3 C19 C 0 1 N N N 25.663 16.550 18.755 5.580 3.014 -0.040 CP3 YXS 43 YXS OP1 O16 O 0 1 N N N 25.161 15.641 18.136 5.742 3.625 0.995 OP1 YXS 44 YXS NP1 N7 N 0 1 N N N 26.950 16.828 18.730 6.295 1.898 -0.282 NP1 YXS 45 YXS CP2 C20 C 0 1 N N N 27.889 16.162 17.880 7.267 1.422 0.706 CP2 YXS 46 YXS CP1 C21 C 0 1 N N N 28.501 17.197 16.951 7.936 0.146 0.190 CP1 YXS 47 YXS S S1 S 0 1 N N N 29.538 16.453 15.739 9.136 -0.442 1.410 S YXS 48 YXS CS1 C22 C 0 1 N N N 30.871 15.827 16.580 9.720 -1.836 0.605 CS1 YXS 49 YXS OS1 O17 O 0 1 N N N 31.219 16.236 17.686 9.282 -2.134 -0.487 OS1 YXS 50 YXS CS2 C23 C 0 1 N N S 31.637 14.770 15.909 10.777 -2.692 1.252 CS2 YXS 51 YXS CS3 C24 C 0 1 N N N 31.103 14.701 14.500 12.150 -2.047 1.051 CS3 YXS 52 YXS SS4 S2 S 0 1 N N N 31.237 13.292 16.515 10.767 -4.341 0.496 SS4 YXS 53 YXS O56 O18 O 0 1 N N N 31.909 12.358 15.646 11.221 -4.275 -0.849 O56 YXS 54 YXS OS5 O19 O 0 1 N N N 31.703 13.205 17.879 11.864 -5.101 1.226 OS5 YXS 55 YXS OS4 O20 O 0 1 N N N 29.784 13.198 16.420 9.575 -5.036 0.833 OS4 YXS 56 YXS H1 H1 H 0 1 N N N 19.449 28.667 15.220 -11.540 -2.115 0.316 H1 YXS 57 YXS H2 H2 H 0 1 N N N 17.795 25.681 13.869 -9.470 0.220 0.799 H2 YXS 58 YXS H3 H3 H 0 1 N N N 19.325 24.861 16.878 -6.886 -1.970 1.814 H3 YXS 59 YXS H4 H4 H 0 1 N N N 20.896 23.087 17.239 -5.371 -3.696 1.311 H4 YXS 60 YXS H5 H5 H 0 1 N N N 21.536 22.386 15.106 -6.379 -5.297 -0.147 H5 YXS 61 YXS H6 H6 H 0 1 N N N 22.922 24.786 15.757 -5.604 -3.008 -1.672 H6 YXS 62 YXS H7 H7 H 0 1 N N N 26.822 23.489 14.136 -4.816 -7.541 -3.170 H7 YXS 63 YXS H8 H8 H 0 1 N N N 27.927 20.156 16.844 -0.438 -7.956 -1.964 H8 YXS 64 YXS H9 H9 H 0 1 N N N 27.269 20.621 18.264 -0.065 -6.575 -1.082 H9 YXS 65 YXS H10 H10 H 0 1 N N N 22.461 22.413 18.863 -2.421 -2.597 0.324 H10 YXS 66 YXS H11 H11 H 0 1 N N N 20.938 26.888 17.659 -6.465 -0.493 -0.667 H11 YXS 67 YXS H12 H12 H 0 1 N N N 21.173 25.379 19.887 -6.447 0.387 1.702 H12 YXS 68 YXS H13 H13 H 0 1 N N N 19.558 25.917 19.314 -4.899 -0.455 1.956 H13 YXS 69 YXS H14 H14 H 0 1 N N N 16.963 23.667 18.744 -6.162 3.532 1.436 H14 YXS 70 YXS H15 H15 H 0 1 N N N 17.621 23.282 23.880 -3.738 6.195 0.728 H15 YXS 71 YXS H16 H16 H 0 1 N N N 20.679 21.189 23.670 -0.810 6.727 -0.357 H16 YXS 72 YXS H17 H17 H 0 1 N N N 21.024 21.989 22.099 0.315 5.375 -0.084 H17 YXS 73 YXS H18 H18 H 0 1 N N N 20.920 18.841 23.957 0.821 4.537 -3.649 H18 YXS 74 YXS H19 H19 H 0 1 N N N 19.632 18.575 22.734 1.150 4.047 -1.970 H19 YXS 75 YXS H20 H20 H 0 1 N N N 21.219 17.753 22.560 -0.465 3.790 -2.672 H20 YXS 76 YXS H21 H21 H 0 1 N N N 22.939 20.171 23.363 -1.567 7.280 -2.613 H21 YXS 77 YXS H22 H22 H 0 1 N N N 23.250 19.097 21.957 -0.813 6.534 -4.042 H22 YXS 78 YXS H23 H23 H 0 1 N N N 23.097 20.871 21.717 -1.974 5.607 -3.063 H23 YXS 79 YXS H24 H24 H 0 1 N N N 19.896 19.366 20.465 1.549 6.795 -3.265 H24 YXS 80 YXS H25 H25 H 0 1 N N N 20.737 21.539 20.248 0.348 8.205 -1.029 H25 YXS 81 YXS H26 H26 H 0 1 N N N 22.928 19.905 19.085 2.811 4.767 -2.355 H26 YXS 82 YXS H27 H27 H 0 1 N N N 23.126 17.151 18.206 4.669 5.546 -0.376 H27 YXS 83 YXS H28 H28 H 0 1 N N N 24.201 18.518 17.757 3.401 4.567 0.400 H28 YXS 84 YXS H29 H29 H 0 1 N N N 25.366 18.310 19.948 3.824 2.737 -1.219 H29 YXS 85 YXS H30 H30 H 0 1 N N N 24.303 16.925 20.373 5.092 3.716 -1.995 H30 YXS 86 YXS H31 H31 H 0 1 N N N 27.290 17.545 19.339 6.166 1.409 -1.110 H31 YXS 87 YXS H32 H32 H 0 1 N N N 27.375 15.389 17.290 8.024 2.188 0.870 H32 YXS 88 YXS H33 H33 H 0 1 N N N 28.677 15.695 18.489 6.756 1.209 1.645 H33 YXS 89 YXS H34 H34 H 0 1 N N N 29.099 17.902 17.547 7.179 -0.621 0.026 H34 YXS 90 YXS H35 H35 H 0 1 N N N 27.692 17.742 16.442 8.447 0.359 -0.749 H35 YXS 91 YXS H36 H36 H 0 1 N N N 32.725 14.926 15.946 10.571 -2.780 2.319 H36 YXS 92 YXS H37 H37 H 0 1 N N N 31.312 15.648 13.981 12.915 -2.667 1.519 H37 YXS 93 YXS H38 H38 H 0 1 N N N 31.590 13.874 13.963 12.357 -1.959 -0.016 H38 YXS 94 YXS H39 H39 H 0 1 N N N 30.017 14.531 14.528 12.157 -1.057 1.505 H39 YXS 95 YXS H40 H40 H 0 1 N N N 32.375 12.537 17.942 11.979 -6.013 0.925 H40 YXS 96 # # 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 YXS O33 P3 DOUB N N 1 YXS CS3 CS2 SING N N 2 YXS O32 P3 SING N N 3 YXS P3 "O3'" SING N N 4 YXS P3 O31 SING N N 5 YXS C2 N3 DOUB Y N 6 YXS C2 N1 SING Y N 7 YXS "O2'" "C2'" SING N N 8 YXS N3 C4 SING Y N 9 YXS "O3'" "C3'" SING N N 10 YXS N1 C6 DOUB Y N 11 YXS O56 SS4 DOUB N N 12 YXS S CS1 SING N N 13 YXS S CP1 SING N N 14 YXS CS2 SS4 SING N N 15 YXS CS2 CS1 SING N N 16 YXS OS4 SS4 DOUB N N 17 YXS "C2'" "C3'" SING N N 18 YXS "C2'" "C1'" SING N N 19 YXS C4 N9 SING Y N 20 YXS C4 C5 DOUB Y N 21 YXS SS4 OS5 SING N N 22 YXS CS1 OS1 DOUB N N 23 YXS "C3'" "C4'" SING N N 24 YXS C6 C5 SING Y N 25 YXS C6 N6 SING N N 26 YXS "C1'" N9 SING N N 27 YXS "C1'" "O4'" SING N N 28 YXS CP1 CP2 SING N N 29 YXS N9 C8 SING Y N 30 YXS C5 N7 SING Y N 31 YXS "O4'" "C4'" SING N N 32 YXS "C4'" "C5'" SING N N 33 YXS CP2 NP1 SING N N 34 YXS OP1 CP3 DOUB N N 35 YXS C8 N7 DOUB Y N 36 YXS CP5 NP2 SING N N 37 YXS CP5 CP4 SING N N 38 YXS NP1 CP3 SING N N 39 YXS CP3 CP4 SING N N 40 YXS "O5'" "C5'" SING N N 41 YXS "O5'" P1 SING N N 42 YXS O12 P1 DOUB N N 43 YXS O11 P1 SING N N 44 YXS NP2 CP6 SING N N 45 YXS P1 O6 SING N N 46 YXS OP3 CP7 SING N N 47 YXS CP6 OP2 DOUB N N 48 YXS CP6 CP7 SING N N 49 YXS CP7 CPA SING N N 50 YXS O6 P2 SING N N 51 YXS O22 P2 DOUB N N 52 YXS CPA CP8 SING N N 53 YXS CPA CPB SING N N 54 YXS CPA CP9 SING N N 55 YXS P2 O7 SING N N 56 YXS P2 O21 SING N N 57 YXS O7 CPB SING N N 58 YXS O31 H1 SING N N 59 YXS O32 H2 SING N N 60 YXS "C3'" H3 SING N N 61 YXS "C2'" H4 SING N N 62 YXS "O2'" H5 SING N N 63 YXS "C1'" H6 SING N N 64 YXS C2 H7 SING N N 65 YXS N6 H8 SING N N 66 YXS N6 H9 SING N N 67 YXS C8 H10 SING N N 68 YXS "C4'" H11 SING N N 69 YXS "C5'" H12 SING N N 70 YXS "C5'" H13 SING N N 71 YXS O11 H14 SING N N 72 YXS O21 H15 SING N N 73 YXS CPB H16 SING N N 74 YXS CPB H17 SING N N 75 YXS CP9 H18 SING N N 76 YXS CP9 H19 SING N N 77 YXS CP9 H20 SING N N 78 YXS CP8 H21 SING N N 79 YXS CP8 H22 SING N N 80 YXS CP8 H23 SING N N 81 YXS CP7 H24 SING N N 82 YXS OP3 H25 SING N N 83 YXS NP2 H26 SING N N 84 YXS CP5 H27 SING N N 85 YXS CP5 H28 SING N N 86 YXS CP4 H29 SING N N 87 YXS CP4 H30 SING N N 88 YXS NP1 H31 SING N N 89 YXS CP2 H32 SING N N 90 YXS CP2 H33 SING N N 91 YXS CP1 H34 SING N N 92 YXS CP1 H35 SING N N 93 YXS CS2 H36 SING N N 94 YXS CS3 H37 SING N N 95 YXS CS3 H38 SING N N 96 YXS CS3 H39 SING N N 97 YXS OS5 H40 SING N N 98 # # 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 YXS SMILES ACDLabs 12.01 "O=P(OC1C(OC(C1O)n2cnc3c2ncnc3N)COP(OP(OCC(C)(C)C(O)C(=O)NCCC(=O)NCCSC(=O)C(S(O)(=O)=O)C)(O)=O)(O)=O)(O)O" YXS InChI InChI 1.03 "InChI=1S/C24H40N7O20P3S2/c1-12(56(44,45)46)23(36)55-7-6-26-14(32)4-5-27-21(35)18(34)24(2,3)9-48-54(42,43)51-53(40,41)47-8-13-17(50-52(37,38)39)16(33)22(49-13)31-11-30-15-19(25)28-10-29-20(15)31/h10-13,16-18,22,33-34H,4-9H2,1-3H3,(H,26,32)(H,27,35)(H,40,41)(H,42,43)(H2,25,28,29)(H2,37,38,39)(H,44,45,46)/t12-,13+,16+,17+,18-,22+/m0/s1" YXS InChIKey InChI 1.03 GJGCZNMXHKQRSE-IBNUZSNCSA-N YXS SMILES_CANONICAL CACTVS 3.385 "C[C@@H](C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)CO[P](O)(=O)O[P](O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O[P](O)(O)=O)n2cnc3c(N)ncnc23)[S](O)(=O)=O" YXS SMILES CACTVS 3.385 "C[CH](C(=O)SCCNC(=O)CCNC(=O)[CH](O)C(C)(C)CO[P](O)(=O)O[P](O)(=O)OC[CH]1O[CH]([CH](O)[CH]1O[P](O)(O)=O)n2cnc3c(N)ncnc23)[S](O)(=O)=O" YXS SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "C[C@@H](C(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)n2cnc3c2ncnc3N)O)OP(=O)(O)O)O)S(=O)(=O)O" YXS SMILES "OpenEye OEToolkits" 2.0.7 "CC(C(=O)SCCNC(=O)CCNC(=O)C(C(C)(C)COP(=O)(O)OP(=O)(O)OCC1C(C(C(O1)n2cnc3c2ncnc3N)O)OP(=O)(O)O)O)S(=O)(=O)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 YXS "SYSTEMATIC NAME" ACDLabs 12.01 "(3S,5R,9R,20S)-1-[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonooxy)tetrahydrofuran-2-yl]-3,5,9-trihydroxy-8,8-dimethyl-10,14,19-trioxo-2,4,6-trioxa-18-thia-11,15-diaza-3,5-diphosphahenicosane-20-sulfonic acid 3,5-dioxide (non-preferred name)" YXS "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "(2~{S})-1-[2-[3-[[(2~{R})-4-[[[(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-4-oxidanyl-3-phosphonooxy-oxolan-2-yl]methoxy-oxidanyl-phosphoryl]oxy-oxidanyl-phosphoryl]oxy-3,3-dimethyl-2-oxidanyl-butanoyl]amino]propanoylamino]ethylsulfanyl]-1-oxidanylidene-propane-2-sulfonic acid" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site YXS "Create component" 2019-02-25 RCSB YXS "Modify name" 2019-02-25 RCSB YXS "Modify synonyms" 2019-02-25 RCSB YXS "Initial release" 2019-04-10 RCSB YXS "Modify synonyms" 2019-06-24 RCSB YXS "Modify synonyms" 2021-03-13 RCSB # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id YXS _pdbx_chem_comp_synonyms.name "(2~{S})-1-[2-[3-[[(2~{R})-4-[[[(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-4-oxidanyl-3-phosphonooxy-oxolan-2-yl]methoxy-oxidanyl-phosphoryl]oxy-oxidanyl-phosphoryl]oxy-3,3-dimethyl-2-oxidanyl-butanoyl]amino]propanoylamino]ethylsulfanyl]-1-oxidanylidene-propane-2-sulfonic acid" _pdbx_chem_comp_synonyms.provenance PDB _pdbx_chem_comp_synonyms.type ? ##