data_RB3 # _chem_comp.id RB3 _chem_comp.name "(1R)-3-{[(1R)-3-METHOXY-1-METHYL-3-OXOPROPYL]OXY}-1-METHYL-3-OXOPROPYL (3R)-3-HYDROXYBUTANOATE" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C13 H22 O7" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms "METHYL (3R)-3-{[(3R)-3-{[(3R)-3-HYDROXYBUTANOYL]OXY}BUTANOYL]OXY}BUTANOATE" _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2005-12-27 _chem_comp.pdbx_modified_date 2020-06-17 _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 290.310 _chem_comp.one_letter_code ? _chem_comp.three_letter_code RB3 _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag Y _chem_comp.pdbx_ideal_coordinates_details ? _chem_comp.pdbx_ideal_coordinates_missing_flag N _chem_comp.pdbx_model_coordinates_db_code 2D81 _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.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 RB3 O1M O1M O 0 1 N N N 25.148 18.720 -11.631 -1.015 1.593 -6.640 O1M RB3 1 RB3 C1A C1A C 0 1 N N N 24.893 19.153 -10.486 -1.394 1.891 -5.361 C1A RB3 2 RB3 O1A O1A O 0 1 N N N 25.374 20.185 -9.969 -1.789 2.980 -4.967 O1A RB3 3 RB3 C2A C2A C 0 1 N N N 23.902 18.346 -9.644 -1.249 0.649 -4.507 C2A RB3 4 RB3 C3A C3A C 0 1 N N R 24.521 17.920 -8.311 -0.961 0.980 -3.042 C3A RB3 5 RB3 C4A C4A C 0 1 N N N 23.488 17.101 -7.534 0.304 1.818 -2.906 C4A RB3 6 RB3 O3A O3A O 0 1 N N N 25.681 17.111 -8.566 -2.058 1.725 -2.519 O3A RB3 7 RB3 C1B C1B C 0 1 N N N 26.685 17.345 -7.677 -3.272 1.093 -2.547 C1B RB3 8 RB3 O1B O1B O 0 1 N N N 26.445 17.815 -6.566 -3.449 -0.115 -2.469 O1B RB3 9 RB3 C2B C2B C 0 1 N N N 28.118 17.011 -8.098 -4.365 2.132 -2.688 C2B RB3 10 RB3 C3B C3B C 0 1 N N R 29.098 16.950 -6.922 -5.601 1.584 -3.404 C3B RB3 11 RB3 C4B C4B C 0 1 N N N 28.736 15.824 -5.951 -6.660 2.666 -3.577 C4B RB3 12 RB3 O3B O3B O 0 1 N N N 30.419 16.703 -7.429 -5.211 1.120 -4.694 O3B RB3 13 RB3 C1C C1C C 0 1 N N N 31.054 17.846 -7.805 -6.214 0.598 -5.466 C1C RB3 14 RB3 O1C O1C O 0 1 N N N 30.419 18.776 -8.301 -7.389 0.504 -5.139 O1C RB3 15 RB3 C2C C2C C 0 1 N N N 32.569 17.952 -7.616 -5.636 0.158 -6.795 C2C RB3 16 RB3 C3C C3C C 0 1 N N R 33.276 18.171 -8.955 -4.963 1.307 -7.547 C3C RB3 17 RB3 C4C C4C C 0 1 N N N 34.791 18.245 -8.757 -4.439 0.844 -8.901 C4C RB3 18 RB3 O3C O3C O 0 1 N N N 32.942 17.109 -9.852 -5.926 2.337 -7.760 O3C RB3 19 RB3 C1 C1 C 0 1 N N N ? ? ? -1.100 2.673 -7.576 C1 RB3 20 RB3 H2A1 1H2A H 0 0 N N N 23.626 17.441 -10.204 -0.429 0.053 -4.925 H2A1 RB3 21 RB3 H2A2 2H2A H 0 0 N N N 23.018 18.968 -9.442 -2.187 0.088 -4.584 H2A2 RB3 22 RB3 H3A H3A H 0 1 N N N 24.815 18.805 -7.727 -0.861 0.063 -2.450 H3A RB3 23 RB3 H4A1 1H4A H 0 0 N N N 22.561 17.028 -8.122 0.205 2.767 -3.445 H4A1 RB3 24 RB3 H4A2 2H4A H 0 0 N N N 23.276 17.595 -6.574 1.178 1.284 -3.291 H4A2 RB3 25 RB3 H4A3 3H4A H 0 0 N N N 23.884 16.092 -7.348 0.486 2.070 -1.856 H4A3 RB3 26 RB3 H2B1 1H2B H 0 0 N N N 28.459 17.815 -8.767 -3.950 2.976 -3.250 H2B1 RB3 27 RB3 H2B2 2H2B H 0 0 N N N 28.111 16.027 -8.591 -4.636 2.460 -1.678 H2B2 RB3 28 RB3 H3B H3B H 0 1 N N N 29.050 17.909 -6.385 -6.025 0.738 -2.852 H3B RB3 29 RB3 H4B1 1H4B H 0 0 N N N 27.981 15.170 -6.413 -6.275 3.499 -4.174 H4B1 RB3 30 RB3 H4B2 2H4B H 0 0 N N N 28.330 16.256 -5.024 -6.996 3.052 -2.610 H4B2 RB3 31 RB3 H4B3 3H4B H 0 0 N N N 29.636 15.236 -5.718 -7.528 2.269 -4.113 H4B3 RB3 32 RB3 H2C1 1H2C H 0 0 N N N 32.934 17.012 -7.176 -6.457 -0.253 -7.394 H2C1 RB3 33 RB3 H2C2 2H2C H 0 0 N N N 32.788 18.802 -6.953 -4.903 -0.630 -6.587 H2C2 RB3 34 RB3 H1 H1 H 0 1 N N N 32.940 19.126 -9.385 -4.141 1.728 -6.958 H1 RB3 35 RB3 H4C1 1H4C H 0 0 N N N 35.130 17.365 -8.190 -5.254 0.471 -9.530 H4C1 RB3 36 RB3 H4C2 2H4C H 0 0 N N N 35.044 19.160 -8.201 -3.690 0.054 -8.789 H4C2 RB3 37 RB3 H4C3 3H4C H 0 0 N N N 35.289 18.263 -9.738 -3.982 1.681 -9.441 H4C3 RB3 38 RB3 H3C H3C H 0 1 N N N 33.722 16.605 -10.051 -5.976 2.473 -8.719 H3C RB3 39 RB3 H11 1H1 H 0 1 N N N -0.984 0.351 0.390 -0.696 2.353 -8.539 H11 RB3 40 RB3 H12 2H1 H 0 1 N N N 0.227 -0.386 -1.021 -0.534 3.529 -7.198 H12 RB3 41 RB3 H13 3H1 H 0 1 N N N -0.032 -0.578 0.953 -2.148 2.956 -7.698 H13 RB3 42 # # 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 RB3 O1M C1A SING N N 1 RB3 O1M C1 SING N N 2 RB3 C1A O1A DOUB N N 3 RB3 C1A C2A SING N N 4 RB3 C2A C3A SING N N 5 RB3 C2A H2A1 SING N N 6 RB3 C2A H2A2 SING N N 7 RB3 C3A C4A SING N N 8 RB3 C3A O3A SING N N 9 RB3 C3A H3A SING N N 10 RB3 C4A H4A1 SING N N 11 RB3 C4A H4A2 SING N N 12 RB3 C4A H4A3 SING N N 13 RB3 O3A C1B SING N N 14 RB3 C1B O1B DOUB N N 15 RB3 C1B C2B SING N N 16 RB3 C2B C3B SING N N 17 RB3 C2B H2B1 SING N N 18 RB3 C2B H2B2 SING N N 19 RB3 C3B C4B SING N N 20 RB3 C3B O3B SING N N 21 RB3 C3B H3B SING N N 22 RB3 C4B H4B1 SING N N 23 RB3 C4B H4B2 SING N N 24 RB3 C4B H4B3 SING N N 25 RB3 O3B C1C SING N N 26 RB3 C1C O1C DOUB N N 27 RB3 C1C C2C SING N N 28 RB3 C2C C3C SING N N 29 RB3 C2C H2C1 SING N N 30 RB3 C2C H2C2 SING N N 31 RB3 C3C C4C SING N N 32 RB3 C3C O3C SING N N 33 RB3 C3C H1 SING N N 34 RB3 C4C H4C1 SING N N 35 RB3 C4C H4C2 SING N N 36 RB3 C4C H4C3 SING N N 37 RB3 O3C H3C SING N N 38 RB3 C1 H11 SING N N 39 RB3 C1 H12 SING N N 40 RB3 C1 H13 SING N N 41 # # 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 RB3 SMILES ACDLabs 10.04 "O=C(OC(C)CC(=O)OC(CC(=O)OC)C)CC(O)C" RB3 SMILES_CANONICAL CACTVS 3.341 "COC(=O)C[C@@H](C)OC(=O)C[C@@H](C)OC(=O)C[C@@H](C)O" RB3 SMILES CACTVS 3.341 "COC(=O)C[CH](C)OC(=O)C[CH](C)OC(=O)C[CH](C)O" RB3 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "C[C@H](CC(=O)O[C@H](C)CC(=O)O[C@H](C)CC(=O)OC)O" RB3 SMILES "OpenEye OEToolkits" 1.5.0 "CC(CC(=O)OC(C)CC(=O)OC(C)CC(=O)OC)O" RB3 InChI InChI 1.03 "InChI=1S/C13H22O7/c1-8(14)5-12(16)19-10(3)7-13(17)20-9(2)6-11(15)18-4/h8-10,14H,5-7H2,1-4H3/t8-,9-,10-/m1/s1" RB3 InChIKey InChI 1.03 WGAHBMKAEWUQKL-OPRDCNLKSA-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 RB3 "SYSTEMATIC NAME" ACDLabs 10.04 "(1R)-3-{[(1R)-3-methoxy-1-methyl-3-oxopropyl]oxy}-1-methyl-3-oxopropyl (3R)-3-hydroxybutanoate" RB3 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "methyl (3R)-3-[(3R)-3-[(3R)-3-hydroxybutanoyl]oxybutanoyl]oxybutanoate" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site RB3 "Create component" 2005-12-27 RCSB RB3 "Modify descriptor" 2011-06-04 RCSB RB3 "Modify model coordinates code" 2017-10-17 PDBJ RB3 "Modify synonyms" 2020-06-05 PDBE # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id RB3 _pdbx_chem_comp_synonyms.name "METHYL (3R)-3-{[(3R)-3-{[(3R)-3-HYDROXYBUTANOYL]OXY}BUTANOYL]OXY}BUTANOATE" _pdbx_chem_comp_synonyms.provenance ? _pdbx_chem_comp_synonyms.type ? ##