data_9R2
# 
_chem_comp.id                                    9R2 
_chem_comp.name                                  "[(2~{R},3~{S},4~{S},5~{S},6~{S})-3,4,5,6-tetrakis(oxidanyl)oxan-2-yl]methyl hexadecanoate" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C22 H42 O7" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2017-06-30 
_chem_comp.pdbx_modified_date                    2017-12-22 
_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                        418.565 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     9R2 
_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        5OCE 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  EBI 
# 
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 
9R2 CAQ C1  C 0 1 N N N -59.102 80.559 84.318  15.669  0.484  0.042  CAQ 9R2 1  
9R2 CAP C2  C 0 1 N N N -60.154 81.641 84.348  14.420  -0.323 -0.319 CAP 9R2 2  
9R2 CAO C3  C 0 1 N N N -59.748 82.839 85.181  13.171  0.460  0.090  CAO 9R2 3  
9R2 CAN C4  C 0 1 N N N -59.721 82.586 86.680  11.923  -0.348 -0.270 CAN 9R2 4  
9R2 CAM C5  C 0 1 N N N -59.266 83.796 87.473  10.673  0.435  0.139  CAM 9R2 5  
9R2 CAL C6  C 0 1 N N N -59.374 83.656 88.981  9.425   -0.372 -0.222 CAL 9R2 6  
9R2 CAK C7  C 0 1 N N N -59.060 84.954 89.704  8.175   0.411  0.188  CAK 9R2 7  
9R2 CAJ C8  C 0 1 N N N -59.010 84.852 91.215  6.927   -0.396 -0.173 CAJ 9R2 8  
9R2 CAI C9  C 0 1 N N N -58.643 86.167 91.879  5.678   0.386  0.236  CAI 9R2 9  
9R2 CAH C10 C 0 1 N N N -58.328 86.050 93.358  4.429   -0.421 -0.125 CAH 9R2 10 
9R2 CAG C11 C 0 1 N N N -59.319 86.756 94.265  3.180   0.362  0.285  CAG 9R2 11 
9R2 CAF C12 C 0 1 N N N -58.824 86.934 95.691  1.931   -0.445 -0.076 CAF 9R2 12 
9R2 CAE C13 C 0 1 N N N -58.462 85.637 96.393  0.682   0.338  0.333  CAE 9R2 13 
9R2 CAD C14 C 0 1 N N N -57.864 85.826 97.776  -0.567  -0.470 -0.028 CAD 9R2 14 
9R2 CAC C15 C 0 1 N N N -58.901 85.779 98.891  -1.816  0.313  0.382  CAC 9R2 15 
9R2 CAB C16 C 0 1 N N N -58.806 84.537 99.730  -3.046  -0.482 0.026  CAB 9R2 16 
9R2 OAA O1  O 0 1 N N N -59.694 83.745 99.899  -2.935  -1.563 -0.501 OAA 9R2 17 
9R2 O6  O2  O 0 1 N N N -57.595 84.424 100.280 -4.265  0.012  0.295  O6  9R2 18 
9R2 C6  C17 C 0 1 N N N -57.367 83.320 101.184 -5.404  -0.808 -0.075 C6  9R2 19 
9R2 C5  C18 C 0 1 N N R -55.882 83.213 101.408 -6.698  -0.086 0.306  C5  9R2 20 
9R2 O5  O3  O 0 1 N N N -55.272 83.130 100.108 -6.825  1.107  -0.471 O5  9R2 21 
9R2 C1  C19 C 0 1 N N S -53.846 83.030 100.133 -7.992  1.875  -0.174 C1  9R2 22 
9R2 O1  O4  O 0 1 N N N -53.422 81.859 100.775 -7.981  2.245  1.206  O1  9R2 23 
9R2 C2  C20 C 0 1 N N S -53.261 84.249 100.827 -9.240  1.038  -0.468 C2  9R2 24 
9R2 O2  O5  O 0 1 N N N -53.567 85.409 100.064 -9.280  0.712  -1.859 O2  9R2 25 
9R2 C3  C21 C 0 1 N N S -53.834 84.384 102.229 -9.188  -0.250 0.358  C3  9R2 26 
9R2 O3  O6  O 0 1 N N N -53.346 85.571 102.844 -10.312 -1.071 0.036  O3  9R2 27 
9R2 C4  C22 C 0 1 N N S -55.352 84.425 102.169 -7.894  -1.002 0.031  C4  9R2 28 
9R2 O4  O7  O 0 1 N N N -55.890 84.414 103.486 -7.800  -2.169 0.850  O4  9R2 29 
9R2 HA6 H1  H 0 1 N N N -59.455 79.720 83.700  15.650  1.438  -0.484 HA6 9R2 30 
9R2 HA4 H2  H 0 1 N N N -58.172 80.963 83.891  15.688  0.662  1.117  HA4 9R2 31 
9R2 HA5 H3  H 0 1 N N N -58.911 80.205 85.342  16.559  -0.074 -0.250 HA5 9R2 32 
9R2 HA2 H4  H 0 1 N N N -60.340 81.978 83.317  14.401  -0.502 -1.394 HA2 9R2 33 
9R2 HA3 H5  H 0 1 N N N -61.079 81.219 84.768  14.440  -1.278 0.207  HA3 9R2 34 
9R2 HA1 H6  H 0 1 N N N -58.741 83.150 84.867  13.190  0.638  1.166  HA1 9R2 35 
9R2 HA0 H7  H 0 1 N N N -60.461 83.653 84.983  13.152  1.414  -0.436 HA0 9R2 36 
9R2 HAZ H8  H 0 1 N N N -60.734 82.312 87.008  11.903  -0.526 -1.345 HAZ 9R2 37 
9R2 HAY H9  H 0 1 N N N -59.032 81.753 86.883  11.942  -1.302 0.256  HAY 9R2 38 
9R2 HAX H10 H 0 1 N N N -58.212 83.990 87.223  10.693  0.614  1.214  HAX 9R2 39 
9R2 HAW H11 H 0 1 N N N -59.880 84.655 87.166  10.654  1.389  -0.387 HAW 9R2 40 
9R2 HAV H12 H 0 1 N N N -60.399 83.348 89.235  9.406   -0.550 -1.297 HAV 9R2 41 
9R2 HAU H13 H 0 1 N N N -58.666 82.884 89.316  9.444   -1.326 0.305  HAU 9R2 42 
9R2 HAT H14 H 0 1 N N N -58.080 85.311 89.354  8.195   0.589  1.263  HAT 9R2 43 
9R2 HAS H15 H 0 1 N N N -59.834 85.689 89.437  8.156   1.365  -0.339 HAS 9R2 44 
9R2 HAR H16 H 0 1 N N N -59.999 84.538 91.579  6.908   -0.575 -1.248 HAR 9R2 45 
9R2 HAQ H17 H 0 1 N N N -58.260 84.096 91.492  6.946   -1.351 0.353  HAQ 9R2 46 
9R2 HAP H18 H 0 1 N N N -57.758 86.576 91.369  5.697   0.565  1.311  HAP 9R2 47 
9R2 HAO H19 H 0 1 N N N -59.488 86.861 91.760  5.658   1.341  -0.290 HAO 9R2 48 
9R2 HAN H20 H 0 1 N N N -58.317 84.983 93.625  4.410   -0.599 -1.200 HAN 9R2 49 
9R2 HAM H21 H 0 1 N N N -57.332 86.482 93.533  4.449   -1.375 0.401  HAM 9R2 50 
9R2 HAL H22 H 0 1 N N N -59.528 87.750 93.843  3.199   0.540  1.360  HAL 9R2 51 
9R2 HAK H23 H 0 1 N N N -60.247 86.166 94.291  3.160   1.316  -0.242 HAK 9R2 52 
9R2 HAJ H24 H 0 1 N N N -57.930 87.574 95.668  1.912   -0.623 -1.151 HAJ 9R2 53 
9R2 HAI H25 H 0 1 N N N -59.616 87.430 96.271  1.951   -1.399 0.450  HAI 9R2 54 
9R2 HAH H26 H 0 1 N N N -59.375 85.031 96.491  0.701   0.516  1.408  HAH 9R2 55 
9R2 HAG H27 H 0 1 N N N -57.731 85.100 95.771  0.662   1.292  -0.193 HAG 9R2 56 
9R2 HAF H28 H 0 1 N N N -57.127 85.028 97.950  -0.586  -0.648 -1.103 HAF 9R2 57 
9R2 HAE H29 H 0 1 N N N -57.360 86.803 97.808  -0.547  -1.424 0.498  HAE 9R2 58 
9R2 HAD H30 H 0 1 N N N -58.755 86.654 99.542  -1.797  0.492  1.457  HAD 9R2 59 
9R2 HAC H31 H 0 1 N N N -59.903 85.821 98.439  -1.836  1.268  -0.145 HAC 9R2 60 
9R2 H61 H32 H 0 1 N N N -57.878 83.507 102.140 -5.391  -0.986 -1.151 H61 9R2 61 
9R2 H62 H33 H 0 1 N N N -57.747 82.388 100.741 -5.352  -1.762 0.451  H62 9R2 62 
9R2 H5  H34 H 0 1 N N N -55.667 82.303 101.988 -6.673  0.171  1.365  H5  9R2 63 
9R2 H11 H35 H 0 1 N N N -53.474 83.027 99.098  -8.003  2.773  -0.792 H11 9R2 64 
9R2 H12 H36 H 0 1 N N N -52.473 81.823 100.775 -7.216  2.778  1.464  H12 9R2 65 
9R2 H21 H37 H 0 1 N N N -52.171 84.123 100.902 -10.131 1.607  -0.201 H21 9R2 66 
9R2 H22 H38 H 0 1 N N N -53.204 86.175 100.492 -9.309  1.482  -2.443 H22 9R2 67 
9R2 H31 H39 H 0 1 N N N -53.530 83.506 102.817 -9.210  -0.003 1.420  H31 9R2 68 
9R2 H32 H40 H 0 1 N N N -53.709 85.647 103.719 -11.167 -0.654 0.211  H32 9R2 69 
9R2 H41 H41 H 0 1 N N N -55.662 85.338 101.640 -7.897  -1.291 -1.020 H41 9R2 70 
9R2 H42 H42 H 0 1 N N N -55.565 85.166 103.968 -8.527  -2.795 0.727  H42 9R2 71 
# 
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 
9R2 CAQ CAP SING N N 1  
9R2 CAP CAO SING N N 2  
9R2 CAO CAN SING N N 3  
9R2 CAN CAM SING N N 4  
9R2 CAM CAL SING N N 5  
9R2 CAL CAK SING N N 6  
9R2 CAK CAJ SING N N 7  
9R2 CAJ CAI SING N N 8  
9R2 CAI CAH SING N N 9  
9R2 CAH CAG SING N N 10 
9R2 CAG CAF SING N N 11 
9R2 CAF CAE SING N N 12 
9R2 CAE CAD SING N N 13 
9R2 CAD CAC SING N N 14 
9R2 CAC CAB SING N N 15 
9R2 CAB OAA DOUB N N 16 
9R2 CAB O6  SING N N 17 
9R2 O2  C2  SING N N 18 
9R2 O5  C1  SING N N 19 
9R2 O5  C5  SING N N 20 
9R2 C1  O1  SING N N 21 
9R2 C1  C2  SING N N 22 
9R2 O6  C6  SING N N 23 
9R2 C2  C3  SING N N 24 
9R2 C6  C5  SING N N 25 
9R2 C5  C4  SING N N 26 
9R2 C4  C3  SING N N 27 
9R2 C4  O4  SING N N 28 
9R2 C3  O3  SING N N 29 
9R2 CAQ HA6 SING N N 30 
9R2 CAQ HA4 SING N N 31 
9R2 CAQ HA5 SING N N 32 
9R2 CAP HA2 SING N N 33 
9R2 CAP HA3 SING N N 34 
9R2 CAO HA1 SING N N 35 
9R2 CAO HA0 SING N N 36 
9R2 CAN HAZ SING N N 37 
9R2 CAN HAY SING N N 38 
9R2 CAM HAX SING N N 39 
9R2 CAM HAW SING N N 40 
9R2 CAL HAV SING N N 41 
9R2 CAL HAU SING N N 42 
9R2 CAK HAT SING N N 43 
9R2 CAK HAS SING N N 44 
9R2 CAJ HAR SING N N 45 
9R2 CAJ HAQ SING N N 46 
9R2 CAI HAP SING N N 47 
9R2 CAI HAO SING N N 48 
9R2 CAH HAN SING N N 49 
9R2 CAH HAM SING N N 50 
9R2 CAG HAL SING N N 51 
9R2 CAG HAK SING N N 52 
9R2 CAF HAJ SING N N 53 
9R2 CAF HAI SING N N 54 
9R2 CAE HAH SING N N 55 
9R2 CAE HAG SING N N 56 
9R2 CAD HAF SING N N 57 
9R2 CAD HAE SING N N 58 
9R2 CAC HAD SING N N 59 
9R2 CAC HAC SING N N 60 
9R2 C6  H61 SING N N 61 
9R2 C6  H62 SING N N 62 
9R2 C5  H5  SING N N 63 
9R2 C1  H11 SING N N 64 
9R2 O1  H12 SING N N 65 
9R2 C2  H21 SING N N 66 
9R2 O2  H22 SING N N 67 
9R2 C3  H31 SING N N 68 
9R2 O3  H32 SING N N 69 
9R2 C4  H41 SING N N 70 
9R2 O4  H42 SING N N 71 
# 
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 
9R2 InChI            InChI                1.03  "InChI=1S/C22H42O7/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-18(23)28-16-17-19(24)20(25)21(26)22(27)29-17/h17,19-22,24-27H,2-16H2,1H3/t17-,19-,20+,21+,22+/m1/s1" 
9R2 InChIKey         InChI                1.03  JTWNPFJEQQORKD-ICGSVKGVSA-N                                                                                                                                  
9R2 SMILES_CANONICAL CACTVS               3.385 "CCCCCCCCCCCCCCCC(=O)OC[C@H]1O[C@H](O)[C@@H](O)[C@@H](O)[C@@H]1O"                                                                                            
9R2 SMILES           CACTVS               3.385 "CCCCCCCCCCCCCCCC(=O)OC[CH]1O[CH](O)[CH](O)[CH](O)[CH]1O"                                                                                                    
9R2 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "CCCCCCCCCCCCCCCC(=O)OC[C@@H]1[C@H]([C@@H]([C@@H]([C@H](O1)O)O)O)O"                                                                                          
9R2 SMILES           "OpenEye OEToolkits" 2.0.6 "CCCCCCCCCCCCCCCC(=O)OCC1C(C(C(C(O1)O)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 
9R2 "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "[(2~{R},3~{S},4~{S},5~{S},6~{S})-3,4,5,6-tetrakis(oxidanyl)oxan-2-yl]methyl hexadecanoate" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
9R2 "Create component" 2017-06-30 EBI  
9R2 "Initial release"  2017-12-27 RCSB 
# 
