data_OOC # _chem_comp.id OOC _chem_comp.name "octyl 4-O-beta-D-allopyranosyl-1-thio-beta-D-altropyranoside" _chem_comp.type non-polymer _chem_comp.pdbx_type HETAIN _chem_comp.formula "C20 H38 O10 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms N-BETA-OCTYL-THIO-MALTOSIDE _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2014-04-16 _chem_comp.pdbx_modified_date 2021-03-01 _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 470.575 _chem_comp.one_letter_code ? _chem_comp.three_letter_code OOC _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 4CZ9 _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 OOC C2 C2 C 0 1 N N R -45.375 92.062 9.644 -5.097 -1.677 0.535 C2 OOC 1 OOC C4 C4 C 0 1 N N S -45.381 90.928 7.408 -6.704 0.184 0.115 C4 OOC 2 OOC C5 C5 C 0 1 N N R -46.849 90.811 7.773 -5.530 1.015 -0.409 C5 OOC 3 OOC C6 C6 C 0 1 N N N -47.552 89.893 6.798 -5.777 2.495 -0.108 C6 OOC 4 OOC O2 O2 O 0 1 N N N -45.710 93.332 9.118 -4.787 -3.042 0.247 O2 OOC 5 OOC O4 O4 O 0 1 N N N -45.237 91.954 6.454 -7.901 0.565 -0.567 O4 OOC 6 OOC C1 C1 C 0 1 N N S -46.622 91.292 10.049 -3.985 -0.775 -0.005 C1 OOC 7 OOC C3 C3 C 0 1 N N R -44.563 91.255 8.643 -6.422 -1.300 -0.135 C3 OOC 8 OOC O1 O1 O 0 1 N N N -46.406 90.634 11.289 -2.757 -1.082 0.657 O1 OOC 9 OOC O3 O3 O 0 1 N N N -43.410 91.976 8.276 -6.330 -1.538 -1.541 O3 OOC 10 OOC O5 O5 O 0 1 N N N -46.978 90.314 9.088 -4.325 0.593 0.233 O5 OOC 11 OOC O6 O6 O 0 1 N N N -46.931 89.962 5.531 -4.740 3.280 -0.699 O6 OOC 12 OOC "C1'" "C1'" C 0 1 N N S -46.398 91.190 15.326 1.001 0.737 0.579 "C1'" OOC 13 OOC "C2'" "C2'" C 0 1 N N S -47.611 90.727 14.519 -0.206 1.662 0.404 "C2'" OOC 14 OOC "C3'" "C3'" C 0 1 N N S -47.735 91.417 13.160 -1.464 0.947 0.907 "C3'" OOC 15 OOC "C4'" "C4'" C 0 1 N N S -46.417 91.517 12.393 -1.627 -0.373 0.146 "C4'" OOC 16 OOC "C5'" "C5'" C 0 1 N N R -45.289 91.156 13.337 -0.365 -1.219 0.331 "C5'" OOC 17 OOC "C6'" "C6'" C 0 1 N N N -43.908 91.433 12.777 -0.495 -2.513 -0.475 "C6'" OOC 18 OOC S1 S1 S 0 1 N N N -46.894 92.195 16.710 2.484 1.548 -0.079 S1 OOC 19 OOC "O3'" "O3'" O 0 1 N N N -48.675 90.690 12.399 -1.336 0.680 2.305 "O3'" OOC 20 OOC "O5'" "O5'" O 0 1 N N N -45.491 91.899 14.513 0.771 -0.484 -0.128 "O5'" OOC 21 OOC "O6'" "O6'" O 0 1 N N N -43.607 92.798 12.959 0.630 -3.353 -0.211 "O6'" OOC 22 OOC "O2'" "O2'" O 0 1 N N N -48.776 90.935 15.282 -0.362 1.987 -0.979 "O2'" OOC 23 OOC CA CA C 0 1 N N N -46.171 91.573 18.213 3.809 0.386 0.351 CA OOC 24 OOC CB CB C 0 1 N N N -44.751 92.085 18.344 5.149 0.934 -0.145 CB OOC 25 OOC CC CC C 0 1 N N N -44.353 92.202 19.803 6.267 -0.046 0.218 CC OOC 26 OOC CD CD C 0 1 N N N -45.051 93.387 20.442 7.607 0.502 -0.277 CD OOC 27 OOC CF CF C 0 1 N N N -44.058 94.191 21.258 8.724 -0.478 0.086 CF OOC 28 OOC CG CG C 0 1 N N N -44.770 94.890 22.399 10.064 0.070 -0.410 CG OOC 29 OOC CH CH C 0 1 N N N -44.191 94.441 23.727 11.181 -0.910 -0.047 CH OOC 30 OOC CI CI C 0 1 N N N -44.725 93.072 24.093 12.521 -0.362 -0.542 CI OOC 31 OOC H2 H2 H 0 1 N N N -44.758 92.197 10.544 -5.183 -1.543 1.614 H2 OOC 32 OOC HA HA H 0 1 N N N -44.916 93.793 8.873 -3.957 -3.348 0.637 HA OOC 33 OOC H1 H1 H 0 1 N N N -47.446 92.013 10.158 -3.872 -0.940 -1.077 H1 OOC 34 OOC H3 H3 H 0 1 N N N -44.271 90.309 9.122 -7.228 -1.901 0.286 H3 OOC 35 OOC H4 H4 H 0 1 N N N -45.038 89.968 6.996 -6.824 0.358 1.185 H4 OOC 36 OOC H5 H5 H 0 1 N N N -47.306 91.809 7.704 -5.437 0.873 -1.486 H5 OOC 37 OOC HB HB H 0 1 N N N -44.321 92.039 6.215 -8.687 0.077 -0.284 HB OOC 38 OOC H61C H61C H 0 0 N N N -47.503 88.859 7.171 -6.740 2.794 -0.522 H61C OOC 39 OOC H62C H62C H 0 0 N N N -48.604 90.199 6.704 -5.781 2.650 0.970 H62C OOC 40 OOC H6 H6 H 0 1 N N N -47.379 89.383 4.926 -4.833 4.231 -0.549 H6 OOC 41 OOC HC HC H 0 1 N N N -42.905 91.470 7.651 -6.145 -2.459 -1.773 HC OOC 42 OOC "H4'" "H4'" H 0 1 N N N -46.282 92.555 12.055 -1.776 -0.166 -0.914 "H4'" OOC 43 OOC "H1'" "H1'" H 0 1 N N N -45.908 90.305 15.758 1.144 0.522 1.638 "H1'" OOC 44 OOC "H2'" "H2'" H 0 1 N N N -47.492 89.649 14.333 -0.052 2.575 0.978 "H2'" OOC 45 OOC "H3'" "H3'" H 0 1 N N N -48.108 92.438 13.330 -2.336 1.578 0.733 "H3'" OOC 46 OOC HD HD H 0 1 N N N -49.535 90.649 14.787 0.401 2.438 -1.366 HD OOC 47 OOC HE HE H 0 1 N N N -48.774 91.096 11.546 -1.222 1.472 2.847 HE OOC 48 OOC "H5'" "H5'" H 0 1 N N N -45.359 90.081 13.561 -0.240 -1.459 1.387 "H5'" OOC 49 OOC "H6'1" "H6'1" H 0 0 N N N -43.165 90.817 13.305 -1.410 -3.029 -0.188 "H6'1" OOC 50 OOC "H6'2" "H6'2" H 0 0 N N N -43.889 91.191 11.704 -0.530 -2.276 -1.539 "H6'2" OOC 51 OOC "H6'" "H6'" H 0 1 N N N -42.742 92.981 12.611 0.614 -4.194 -0.690 "H6'" OOC 52 OOC HA1C HA1C H 0 0 N N N -46.764 91.915 19.074 3.846 0.261 1.433 HA1C OOC 53 OOC HA2C HA2C H 0 0 N N N -46.163 90.473 18.187 3.615 -0.578 -0.120 HA2C OOC 54 OOC HB1C HB1C H 0 0 N N N -44.068 91.387 17.839 5.113 1.059 -1.227 HB1C OOC 55 OOC HB2C HB2C H 0 0 N N N -44.680 93.075 17.870 5.344 1.897 0.326 HB2C OOC 56 OOC HC1C HC1C H 0 0 N N N -44.640 91.282 20.333 6.303 -0.171 1.301 HC1C OOC 57 OOC HC2C HC2C H 0 0 N N N -43.264 92.341 19.873 6.072 -1.010 -0.253 HC2C OOC 58 OOC HD1C HD1C H 0 0 N N N -45.479 94.026 19.656 7.570 0.627 -1.359 HD1C OOC 59 OOC HD2C HD2C H 0 0 N N N -45.856 93.026 21.099 7.801 1.466 0.194 HD2C OOC 60 OOC HF1C HF1C H 0 0 N N N -43.291 93.516 21.666 8.760 -0.603 1.168 HF1C OOC 61 OOC HF2C HF2C H 0 0 N N N -43.580 94.942 20.612 8.529 -1.442 -0.385 HF2C OOC 62 OOC HG1C HG1C H 0 0 N N N -44.643 95.978 22.296 10.027 0.195 -1.492 HG1C OOC 63 OOC HG2C HG2C H 0 0 N N N -45.841 94.641 22.366 10.259 1.034 0.061 HG2C OOC 64 OOC HH1C HH1C H 0 0 N N N -43.095 94.395 23.649 11.218 -1.035 1.035 HH1C OOC 65 OOC HH2C HH2C H 0 0 N N N -44.472 95.162 24.509 10.987 -1.873 -0.518 HH2C OOC 66 OOC HI1C HI1C H 0 0 N N N -44.299 92.757 25.057 12.716 0.602 -0.071 "HI'1" OOC 67 OOC HI2C HI2C H 0 0 N N N -45.821 93.116 24.174 13.317 -1.060 -0.284 "HI'2" OOC 68 OOC HI3C HI3C H 0 0 N N N -44.443 92.348 23.314 12.485 -0.237 -1.624 "HI'3" OOC 69 # # 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 OOC C2 O2 SING N N 1 OOC C2 C1 SING N N 2 OOC C2 C3 SING N N 3 OOC C4 C5 SING N N 4 OOC C4 O4 SING N N 5 OOC C4 C3 SING N N 6 OOC C5 C6 SING N N 7 OOC C5 O5 SING N N 8 OOC C6 O6 SING N N 9 OOC C1 O1 SING N N 10 OOC C1 O5 SING N N 11 OOC C3 O3 SING N N 12 OOC O1 "C4'" SING N N 13 OOC "C1'" "C2'" SING N N 14 OOC "C1'" S1 SING N N 15 OOC "C1'" "O5'" SING N N 16 OOC "C2'" "C3'" SING N N 17 OOC "C2'" "O2'" SING N N 18 OOC "C3'" "C4'" SING N N 19 OOC "C3'" "O3'" SING N N 20 OOC "C4'" "C5'" SING N N 21 OOC "C5'" "C6'" SING N N 22 OOC "C5'" "O5'" SING N N 23 OOC "C6'" "O6'" SING N N 24 OOC S1 CA SING N N 25 OOC CA CB SING N N 26 OOC CB CC SING N N 27 OOC CC CD SING N N 28 OOC CD CF SING N N 29 OOC CF CG SING N N 30 OOC CG CH SING N N 31 OOC C2 H2 SING N N 32 OOC O2 HA SING N N 33 OOC C1 H1 SING N N 34 OOC C3 H3 SING N N 35 OOC C4 H4 SING N N 36 OOC C5 H5 SING N N 37 OOC O4 HB SING N N 38 OOC C6 H61C SING N N 39 OOC C6 H62C SING N N 40 OOC O6 H6 SING N N 41 OOC O3 HC SING N N 42 OOC "C4'" "H4'" SING N N 43 OOC "C1'" "H1'" SING N N 44 OOC "C2'" "H2'" SING N N 45 OOC "C3'" "H3'" SING N N 46 OOC "O2'" HD SING N N 47 OOC "O3'" HE SING N N 48 OOC "C5'" "H5'" SING N N 49 OOC "C6'" "H6'1" SING N N 50 OOC "C6'" "H6'2" SING N N 51 OOC "O6'" "H6'" SING N N 52 OOC CA HA1C SING N N 53 OOC CA HA2C SING N N 54 OOC CB HB1C SING N N 55 OOC CB HB2C SING N N 56 OOC CC HC1C SING N N 57 OOC CC HC2C SING N N 58 OOC CD HD1C SING N N 59 OOC CD HD2C SING N N 60 OOC CF HF1C SING N N 61 OOC CF HF2C SING N N 62 OOC CG HG1C SING N N 63 OOC CG HG2C SING N N 64 OOC CH HH1C SING N N 65 OOC CH HH2C SING N N 66 OOC CI HI1C SING N N 67 OOC CI HI2C SING N N 68 OOC CI HI3C SING N N 69 OOC CI CH SING N N 70 # # 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 OOC SMILES ACDLabs 12.01 "S(CCCCCCCC)C2OC(C(OC1OC(CO)C(O)C(O)C1O)C(O)C2O)CO" OOC InChI InChI 1.03 "InChI=1S/C20H38O10S/c1-2-3-4-5-6-7-8-31-20-17(27)15(25)18(12(10-22)29-20)30-19-16(26)14(24)13(23)11(9-21)28-19/h11-27H,2-10H2,1H3/t11-,12-,13-,14-,15+,16-,17+,18-,19+,20+/m1/s1" OOC InChIKey InChI 1.03 JHBBNAKIOKQRJS-AIIAIXEESA-N OOC SMILES_CANONICAL CACTVS 3.385 "CCCCCCCCS[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@@H](O)[C@H]2O)[C@@H](O)[C@@H]1O" OOC SMILES CACTVS 3.385 "CCCCCCCCS[CH]1O[CH](CO)[CH](O[CH]2O[CH](CO)[CH](O)[CH](O)[CH]2O)[CH](O)[CH]1O" OOC SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "CCCCCCCCS[C@H]1[C@H]([C@@H]([C@@H]([C@H](O1)CO)O[C@H]2[C@@H]([C@@H]([C@@H]([C@H](O2)CO)O)O)O)O)O" OOC SMILES "OpenEye OEToolkits" 1.7.6 "CCCCCCCCSC1C(C(C(C(O1)CO)OC2C(C(C(C(O2)CO)O)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 OOC "SYSTEMATIC NAME" ACDLabs 12.01 "octyl 4-O-beta-D-allopyranosyl-1-thio-beta-D-altropyranoside" OOC "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "(2R,3S,4R,5R,6S)-2-(hydroxymethyl)-6-[(2R,3S,4S,5S,6S)-2-(hydroxymethyl)-6-octylsulfanyl-4,5-bis(oxidanyl)oxan-3-yl]oxy-oxane-3,4,5-triol" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site OOC "Create component" 2014-04-16 EBI OOC "Initial release" 2014-12-17 RCSB OOC "Modify synonyms" 2021-03-01 PDBE # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id OOC _pdbx_chem_comp_synonyms.name N-BETA-OCTYL-THIO-MALTOSIDE _pdbx_chem_comp_synonyms.provenance ? _pdbx_chem_comp_synonyms.type ? ##