data_LSB # _chem_comp.id LSB _chem_comp.name "(4R,5S)-3-((2R,3S,4S)-2-ethyl-5-((2R,3R)-2-ethyl-3-(2-((2R,3R)-2-ethyl-3-methyloxiran-2-yl)ethyl)oxiran-2-yl)-3-hydroxy-4-methylpentanoyl)-4-methyl-5-phenyloxazolidin-2-one" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C29 H43 N O6" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms "(4R,5S)-3-[(2R,3S,4S)-2-ethyl-5-[(3R)-2-ethyl-3-[2-[(2R,3R)-2-ethyl-3-methyl-oxiran-2-yl]ethyl]oxiran-2-yl]-3-hydroxy-4-methyl-pentanoyl]-4-methyl-5-phenyl-1,3-oxazolidin-2-one" _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2011-04-13 _chem_comp.pdbx_modified_date 2024-02-19 _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 501.655 _chem_comp.one_letter_code ? _chem_comp.three_letter_code LSB _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 3RGA _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site PDBJ # 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.pdbx_backbone_atom_flag _chem_comp_atom.pdbx_n_terminal_atom_flag _chem_comp_atom.pdbx_c_terminal_atom_flag _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 LSB C1 C1 C 0 1 Y N N N N N 60.120 54.674 10.302 -6.498 -0.181 -0.811 C1 LSB 1 LSB C2 C2 C 0 1 Y N N N N N 60.079 56.048 10.582 -7.853 0.011 -0.611 C2 LSB 2 LSB C3 C3 C 0 1 Y N N N N N 60.606 56.584 11.762 -8.752 -0.974 -0.975 C3 LSB 3 LSB C4 C4 C 0 1 Y N N N N N 61.213 55.735 12.663 -8.296 -2.150 -1.540 C4 LSB 4 LSB C5 C5 C 0 1 Y N N N N N 61.275 54.370 12.398 -6.942 -2.342 -1.741 C5 LSB 5 LSB C6 C6 C 0 1 Y N N N N N 60.739 53.834 11.225 -6.043 -1.358 -1.375 C6 LSB 6 LSB C7 C7 C 0 1 N N N N N N 58.164 51.850 9.477 -5.407 -0.757 1.485 C7 LSB 7 LSB C8 C8 C 0 1 N N R N N N 58.233 53.292 8.915 -4.868 0.566 0.937 C8 LSB 8 LSB C9 C9 C 0 1 N N S N N N 59.555 54.141 9.012 -5.519 0.896 -0.420 C9 LSB 9 LSB O10 O10 O 0 1 N N N N N N 59.163 55.346 8.359 -4.398 0.928 -1.350 O10 LSB 10 LSB C11 C11 C 0 1 N N N N N N 57.713 55.408 8.659 -3.264 0.668 -0.691 C11 LSB 11 LSB N12 N12 N 0 1 N N N N N N 57.307 54.352 9.387 -3.436 0.448 0.620 N12 LSB 12 LSB C13 C13 C 0 1 N N N N N N 56.072 54.306 9.948 -2.458 0.166 1.503 C13 LSB 13 LSB C14 C14 C 0 1 N N R N N N 55.442 52.939 10.143 -1.050 -0.068 1.018 C14 LSB 14 LSB C15 C15 C 0 1 N N S N N N 55.055 52.571 11.562 -0.284 1.256 1.018 C15 LSB 15 LSB C16 C16 C 0 1 N N S N N N 56.019 52.566 12.756 1.104 1.043 0.410 C16 LSB 16 LSB C17 C17 C 0 1 N N N N N N 55.173 52.206 13.997 1.870 2.367 0.410 C17 LSB 17 LSB C18 C18 C 0 1 N N R N N N 54.399 50.870 13.935 3.292 2.133 -0.104 C18 LSB 18 LSB C19 C19 C 0 1 N N R N N N 52.878 50.947 13.764 4.135 1.064 0.594 C19 LSB 19 LSB C20 C20 C 0 1 N N N N N N 51.968 49.775 13.380 5.127 0.270 -0.259 C20 LSB 20 LSB C21 C21 C 0 1 N N N N N N 50.507 50.239 13.595 5.773 -0.822 0.596 C21 LSB 21 LSB C22 C22 C 0 1 N N R N N N 49.428 49.160 13.585 6.849 -1.540 -0.222 C22 LSB 22 LSB C23 C23 C 0 1 N N R N N N 49.727 47.731 14.022 8.006 -0.702 -0.768 C23 LSB 23 LSB C24 C24 C 0 1 N N N N N N 48.583 46.885 14.497 9.383 -1.363 -0.864 C24 LSB 24 LSB O25 O25 O 0 1 N N N N N N 57.093 56.466 8.579 -2.176 0.633 -1.231 O25 LSB 25 LSB O26 O26 O 0 1 N N N N N N 55.511 55.323 10.365 -2.711 0.101 2.687 O26 LSB 26 LSB C27 C27 C 0 1 N N N N N N 54.223 52.590 9.251 -0.350 -1.062 1.947 C27 LSB 27 LSB C28 C28 C 0 1 N N N N N N 53.630 53.695 8.428 -1.053 -2.419 1.864 C28 LSB 28 LSB O29 O29 O 0 1 N N N N N N 54.784 51.187 11.343 -0.149 1.728 2.360 O29 LSB 29 LSB C30 C30 C 0 1 N N N N N N 56.789 53.879 12.917 0.958 0.537 -1.027 C30 LSB 30 LSB C31 C31 C 0 1 N N N N N N 55.123 49.532 13.789 3.496 2.334 -1.607 C31 LSB 31 LSB C32 C32 C 0 1 N N N N N N 56.358 49.494 14.671 3.096 3.760 -1.990 C32 LSB 32 LSB O33 O33 O 0 1 N N N N N N 53.489 50.809 15.072 4.377 2.462 0.766 O33 LSB 33 LSB C34 C34 C 0 1 N N N N N N 47.953 49.592 13.599 7.147 -2.982 0.193 C34 LSB 34 LSB C35 C35 C 0 1 N N N N N N 47.566 50.166 14.958 5.871 -3.819 0.081 C35 LSB 35 LSB O36 O36 O 0 1 N N N N N N 49.696 48.109 12.635 6.965 -1.207 -1.607 O36 LSB 36 LSB H2 H2 H 0 1 N N N N N N 59.626 56.714 9.863 -8.208 0.931 -0.170 H2 LSB 37 LSB H3 H3 H 0 1 N N N N N N 60.539 57.643 11.963 -9.810 -0.824 -0.818 H3 LSB 38 LSB H4 H4 H 0 1 N N N N N N 61.640 56.129 13.574 -8.999 -2.920 -1.824 H4 LSB 39 LSB H5 H5 H 0 1 N N N N N N 61.747 53.713 13.113 -6.587 -3.262 -2.181 H5 LSB 40 LSB H6 H6 H 0 1 N N N N N N 60.804 52.773 11.034 -4.985 -1.508 -1.531 H6 LSB 41 LSB H7 H7 H 0 1 N N N N N N 57.158 51.438 9.308 -5.184 -1.559 0.782 H7 LSB 42 LSB H7A H7A H 0 1 N N N N N N 58.908 51.221 8.966 -4.936 -0.972 2.444 H7A LSB 43 LSB H7B H7B H 0 1 N N N N N N 58.377 51.867 10.556 -6.486 -0.681 1.620 H7B LSB 44 LSB H8 H8 H 0 1 N N N N N N 58.005 52.863 7.928 -5.039 1.373 1.650 H8 LSB 45 LSB H9 H9 H 0 1 N N N N N N 60.332 53.448 8.658 -6.014 1.866 -0.381 H9 LSB 46 LSB H14 H14 H 0 1 N N N N N N 56.308 52.341 9.822 -1.077 -0.473 0.007 H14 LSB 47 LSB H15 H15 H 0 1 N N N N N N 54.331 53.333 11.887 -0.830 1.992 0.428 H15 LSB 48 LSB H16 H16 H 0 1 N N N N N N 56.815 51.823 12.601 1.650 0.307 1.001 H16 LSB 49 LSB H17 H17 H 0 1 N N N N N N 55.860 52.145 14.854 1.362 3.080 -0.239 H17 LSB 50 LSB H17A H17A H 0 0 N N N N N N 54.431 53.007 14.129 1.911 2.763 1.424 H17A LSB 51 LSB H19 H19 H 0 1 N N N N N N 52.253 51.641 13.182 3.682 0.521 1.422 H19 LSB 52 LSB H20 H20 H 0 1 N N N N N N 52.128 49.498 12.327 4.600 -0.188 -1.096 H20 LSB 53 LSB H20A H20A H 0 0 N N N N N N 52.186 48.901 14.012 5.899 0.939 -0.637 H20A LSB 54 LSB H21 H21 H 0 1 N N N N N N 50.466 50.727 14.580 6.227 -0.372 1.478 H21 LSB 55 LSB H21A H21A H 0 0 N N N N N N 50.269 50.940 12.782 5.013 -1.540 0.905 H21A LSB 56 LSB H23 H23 H 0 1 N N N N N N 50.448 47.263 14.709 8.009 0.366 -0.548 H23 LSB 57 LSB H24 H24 H 0 1 N N N N N N 48.955 45.888 14.775 9.324 -2.231 -1.521 H24 LSB 58 LSB H24A H24A H 0 0 N N N N N N 48.115 47.359 15.372 10.101 -0.650 -1.268 H24A LSB 59 LSB H24B H24B H 0 0 N N N N N N 47.840 46.788 13.692 9.703 -1.680 0.129 H24B LSB 60 LSB H27 H27 H 0 1 N N N N N N 54.553 51.810 8.549 0.691 -1.173 1.643 H27 LSB 61 LSB H27A H27A H 0 0 N N N N N N 53.429 52.229 9.921 -0.392 -0.693 2.972 H27A LSB 62 LSB H28 H28 H 0 1 N N N N N N 52.779 53.306 7.850 -2.112 -2.294 2.087 H28 LSB 63 LSB H28A H28A H 0 0 N N N N N N 53.284 54.501 9.092 -0.938 -2.827 0.860 H28A LSB 64 LSB H28B H28B H 0 0 N N N N N N 54.392 54.088 7.739 -0.608 -3.103 2.588 H28B LSB 65 LSB HO29 HO29 H 0 0 N N N N N N 54.517 50.783 12.160 0.329 1.123 2.944 HO29 LSB 66 LSB H30 H30 H 0 1 N N N N N N 57.458 53.808 13.787 1.943 0.299 -1.429 H30 LSB 67 LSB H30A H30A H 0 0 N N N N N N 57.384 54.068 12.011 0.336 -0.358 -1.036 H30A LSB 68 LSB H30B H30B H 0 0 N N N N N N 56.078 54.705 13.068 0.493 1.310 -1.639 H30B LSB 69 LSB H31 H31 H 0 1 N N N N N N 54.443 48.720 14.087 4.544 2.171 -1.856 H31 LSB 70 LSB H31A H31A H 0 0 N N N N N N 55.426 49.399 12.740 2.878 1.623 -2.156 H31A LSB 71 LSB H32 H32 H 0 1 N N N N N N 56.864 48.525 14.552 3.342 3.937 -3.037 H32 LSB 72 LSB H32A H32A H 0 0 N N N N N N 57.043 50.304 14.378 2.024 3.889 -1.841 H32A LSB 73 LSB H32B H32B H 0 0 N N N N N N 56.062 49.626 15.722 3.638 4.470 -1.365 H32B LSB 74 LSB H34 H34 H 0 1 N N N N N N 47.798 50.361 12.828 7.913 -3.398 -0.461 H34 LSB 75 LSB H34A H34A H 0 0 N N N N N N 47.322 48.716 13.387 7.502 -2.998 1.224 H34A LSB 76 LSB H35 H35 H 0 1 N N N N N N 46.508 50.467 14.942 6.074 -4.837 0.413 H35 LSB 77 LSB H35A H35A H 0 0 N N N N N N 47.718 49.402 15.735 5.093 -3.381 0.706 H35A LSB 78 LSB H35B H35B H 0 0 N N N N N N 48.193 51.043 15.178 5.537 -3.835 -0.957 H35B LSB 79 # 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 LSB C1 C2 DOUB Y N 1 LSB C1 C6 SING Y N 2 LSB C1 C9 SING N N 3 LSB C2 C3 SING Y N 4 LSB C3 C4 DOUB Y N 5 LSB C4 C5 SING Y N 6 LSB C5 C6 DOUB Y N 7 LSB C7 C8 SING N N 8 LSB C8 C9 SING N N 9 LSB C8 N12 SING N N 10 LSB C9 O10 SING N N 11 LSB O10 C11 SING N N 12 LSB C11 N12 SING N N 13 LSB C11 O25 DOUB N N 14 LSB N12 C13 SING N N 15 LSB C13 C14 SING N N 16 LSB C13 O26 DOUB N N 17 LSB C14 C15 SING N N 18 LSB C14 C27 SING N N 19 LSB C15 C16 SING N N 20 LSB C15 O29 SING N N 21 LSB C16 C17 SING N N 22 LSB C16 C30 SING N N 23 LSB C17 C18 SING N N 24 LSB C18 C19 SING N N 25 LSB C18 C31 SING N N 26 LSB C18 O33 SING N N 27 LSB C19 C20 SING N N 28 LSB C19 O33 SING N N 29 LSB C20 C21 SING N N 30 LSB C21 C22 SING N N 31 LSB C22 C23 SING N N 32 LSB C22 C34 SING N N 33 LSB C22 O36 SING N N 34 LSB C23 C24 SING N N 35 LSB C23 O36 SING N N 36 LSB C27 C28 SING N N 37 LSB C31 C32 SING N N 38 LSB C34 C35 SING N N 39 LSB C2 H2 SING N N 40 LSB C3 H3 SING N N 41 LSB C4 H4 SING N N 42 LSB C5 H5 SING N N 43 LSB C6 H6 SING N N 44 LSB C7 H7 SING N N 45 LSB C7 H7A SING N N 46 LSB C7 H7B SING N N 47 LSB C8 H8 SING N N 48 LSB C9 H9 SING N N 49 LSB C14 H14 SING N N 50 LSB C15 H15 SING N N 51 LSB C16 H16 SING N N 52 LSB C17 H17 SING N N 53 LSB C17 H17A SING N N 54 LSB C19 H19 SING N N 55 LSB C20 H20 SING N N 56 LSB C20 H20A SING N N 57 LSB C21 H21 SING N N 58 LSB C21 H21A SING N N 59 LSB C23 H23 SING N N 60 LSB C24 H24 SING N N 61 LSB C24 H24A SING N N 62 LSB C24 H24B SING N N 63 LSB C27 H27 SING N N 64 LSB C27 H27A SING N N 65 LSB C28 H28 SING N N 66 LSB C28 H28A SING N N 67 LSB C28 H28B SING N N 68 LSB O29 HO29 SING N N 69 LSB C30 H30 SING N N 70 LSB C30 H30A SING N N 71 LSB C30 H30B SING N N 72 LSB C31 H31 SING N N 73 LSB C31 H31A SING N N 74 LSB C32 H32 SING N N 75 LSB C32 H32A SING N N 76 LSB C32 H32B SING N N 77 LSB C34 H34 SING N N 78 LSB C34 H34A SING N N 79 LSB C35 H35 SING N N 80 LSB C35 H35A SING N N 81 LSB C35 H35B SING N N 82 # 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 LSB SMILES ACDLabs 12.01 "O=C2OC(c1ccccc1)C(N2C(=O)C(CC)C(O)C(C)CC4(OC4CCC3(OC3C)CC)CC)C" LSB SMILES_CANONICAL CACTVS 3.370 "CC[C@H]([C@@H](O)[C@@H](C)C[C@@]1(CC)O[C@@H]1CC[C@@]2(CC)O[C@@H]2C)C(=O)N3[C@H](C)[C@@H](OC3=O)c4ccccc4" LSB SMILES CACTVS 3.370 "CC[CH]([CH](O)[CH](C)C[C]1(CC)O[CH]1CC[C]2(CC)O[CH]2C)C(=O)N3[CH](C)[CH](OC3=O)c4ccccc4" LSB SMILES_CANONICAL "OpenEye OEToolkits" 1.7.0 "CC[C@H]([C@H]([C@@H](C)CC1([C@H](O1)CC[C@@]2([C@H](O2)C)CC)CC)O)C(=O)N3[C@@H]([C@@H](OC3=O)c4ccccc4)C" LSB SMILES "OpenEye OEToolkits" 1.7.0 "CCC(C(C(C)CC1(C(O1)CCC2(C(O2)C)CC)CC)O)C(=O)N3C(C(OC3=O)c4ccccc4)C" LSB InChI InChI 1.03 "InChI=1S/C29H43NO6/c1-7-22(26(32)30-19(5)25(34-27(30)33)21-13-11-10-12-14-21)24(31)18(4)17-29(9-3)23(36-29)15-16-28(8-2)20(6)35-28/h10-14,18-20,22-25,31H,7-9,15-17H2,1-6H3/t18-,19+,20+,22+,23+,24-,25+,28+,29+/m0/s1" LSB InChIKey InChI 1.03 PLMSSXURLNIBST-CWZDORBJSA-N # 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 LSB "SYSTEMATIC NAME" ACDLabs 12.01 "(4R,5S)-3-{(2R,3S,4S)-2-ethyl-5-[(2R,3R)-2-ethyl-3-{2-[(2R,3R)-2-ethyl-3-methyloxiran-2-yl]ethyl}oxiran-2-yl]-3-hydroxy-4-methylpentanoyl}-4-methyl-5-phenyl-1,3-oxazolidin-2-one (non-preferred name)" LSB "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.0 "(4R,5S)-3-[(2R,3S,4S)-2-ethyl-5-[(3R)-2-ethyl-3-[2-[(2R,3R)-2-ethyl-3-methyl-oxiran-2-yl]ethyl]oxiran-2-yl]-3-hydroxy-4-methyl-pentanoyl]-4-methyl-5-phenyl-1,3-oxazolidin-2-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 LSB "Create component" 2011-04-13 PDBJ LSB "Modify aromatic_flag" 2011-06-04 RCSB LSB "Modify descriptor" 2011-06-04 RCSB LSB "Modify name" 2024-01-18 PDBJ LSB "Modify name" 2024-02-19 PDBJ # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id LSB _pdbx_chem_comp_synonyms.name "(4R,5S)-3-[(2R,3S,4S)-2-ethyl-5-[(3R)-2-ethyl-3-[2-[(2R,3R)-2-ethyl-3-methyl-oxiran-2-yl]ethyl]oxiran-2-yl]-3-hydroxy-4-methyl-pentanoyl]-4-methyl-5-phenyl-1,3-oxazolidin-2-one" _pdbx_chem_comp_synonyms.provenance ? _pdbx_chem_comp_synonyms.type ? #