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                    2008-10-14 
_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        ? 
_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 
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 InChI            InChI                1.02b InChI=1/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                1.02b WGAHBMKAEWUQKL-OPRDCNLKBC                                                                                   
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                                                                         
# 
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"                         
# 
