data_DR4 # _chem_comp.id DR4 _chem_comp.name "METHYL 9-(BETA-D-TALOPYRANOSYLOXY)NONANOATE" _chem_comp.type SACCHARIDE _chem_comp.pdbx_type HETAIN _chem_comp.formula "C16 H30 O8" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms "GALACTOSE GREASE" _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2005-05-13 _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 350.405 _chem_comp.one_letter_code ? _chem_comp.three_letter_code DR4 _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag N _chem_comp.pdbx_ideal_coordinates_details ? _chem_comp.pdbx_ideal_coordinates_missing_flag N _chem_comp.pdbx_model_coordinates_db_code 1ZJO _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 DR4 CAA CAA C 0 1 N N N 15.699 61.825 42.625 10.923 -0.573 0.129 CAA DR4 1 DR4 OAP OAP O 0 1 N N N 15.444 63.134 43.143 9.775 0.198 -0.315 OAP DR4 2 DR4 CAS CAS C 0 1 N N N 14.416 63.744 42.493 8.535 -0.189 0.023 CAS DR4 3 DR4 OAB OAB O 0 1 N N N 13.826 63.173 41.576 8.374 -1.179 0.697 OAB DR4 4 DR4 CAO CAO C 0 1 N N N 13.993 65.151 42.920 7.344 0.611 -0.438 CAO DR4 5 DR4 CAL CAL C 0 1 N N N 15.140 66.154 42.781 6.061 -0.040 0.080 CAL DR4 6 DR4 CAJ CAJ C 0 1 N N N 14.689 67.547 43.223 4.852 0.773 -0.388 CAJ DR4 7 DR4 CAH CAH C 0 1 N N N 15.792 68.604 43.103 3.568 0.121 0.130 CAH DR4 8 DR4 CAG CAG C 0 1 N N N 16.937 68.404 44.100 2.359 0.934 -0.338 CAG DR4 9 DR4 CAI CAI C 0 1 N N N 17.838 67.227 43.721 1.075 0.283 0.180 CAI DR4 10 DR4 CAK CAK C 0 1 N N N 18.906 66.959 44.785 -0.134 1.095 -0.288 CAK DR4 11 DR4 CAM CAM C 0 1 N N N 18.281 66.481 46.098 -1.418 0.444 0.230 CAM DR4 12 DR4 O1 O1 O 0 1 N N N 17.477 65.323 45.829 -2.547 1.203 -0.207 O1 DR4 13 DR4 C1 C1 C 0 1 N N R 18.036 64.148 46.436 -3.709 0.548 0.306 C1 DR4 14 DR4 O5 O5 O 0 1 N N N 19.360 63.893 45.934 -3.827 -0.743 -0.289 O5 DR4 15 DR4 C5 C5 C 0 1 N N R 19.953 62.750 46.574 -4.885 -1.430 0.376 C5 DR4 16 DR4 C6 C6 C 0 1 N N N 21.412 62.592 46.140 -4.925 -2.884 -0.098 C6 DR4 17 DR4 O6 O6 O 0 1 N N N 22.152 63.752 46.531 -3.727 -3.550 0.307 O6 DR4 18 DR4 C4 C4 C 0 1 N N R 19.148 61.493 46.233 -6.221 -0.756 0.058 C4 DR4 19 DR4 O4 O4 O 0 1 N N N 19.167 61.272 44.820 -6.436 -0.763 -1.355 O4 DR4 20 DR4 C3 C3 C 0 1 N N S 17.702 61.670 46.704 -6.185 0.690 0.565 C3 DR4 21 DR4 O3 O3 O 0 1 N N N 16.915 60.560 46.265 -7.366 1.375 0.146 O3 DR4 22 DR4 C2 C2 C 0 1 N N R 17.114 62.964 46.135 -4.949 1.383 -0.020 C2 DR4 23 DR4 O2 O2 O 0 1 N N N 15.820 63.195 46.698 -4.814 2.684 0.555 O2 DR4 24 DR4 HAA1 1HAA H 0 0 N N N 15.874 61.851 41.524 10.943 -0.600 1.219 HAA1 DR4 25 DR4 HAA2 2HAA H 0 0 N N N 16.541 61.325 43.158 10.849 -1.590 -0.258 HAA2 DR4 26 DR4 HAA3 3HAA H 0 0 N N N 14.779 61.196 42.641 11.837 -0.109 -0.240 HAA3 DR4 27 DR4 HAO1 1HAO H 0 0 N N N 13.574 65.153 43.953 7.418 1.628 -0.051 HAO1 DR4 28 DR4 HAO2 2HAO H 0 0 N N N 13.088 65.489 42.364 7.324 0.638 -1.528 HAO2 DR4 29 DR4 HAL1 1HAL H 0 0 N N N 15.561 66.163 41.749 5.987 -1.056 -0.307 HAL1 DR4 30 DR4 HAL2 2HAL H 0 0 N N N 16.052 65.820 43.329 6.081 -0.067 1.170 HAL2 DR4 31 DR4 HAJ1 1HAJ H 0 0 N N N 14.276 67.521 44.258 4.925 1.789 -0.001 HAJ1 DR4 32 DR4 HAJ2 2HAJ H 0 0 N N N 13.775 67.863 42.669 4.831 0.799 -1.478 HAJ2 DR4 33 DR4 HAH1 1HAH H 0 0 N N N 15.367 69.631 43.190 3.494 -0.895 -0.257 HAH1 DR4 34 DR4 HAH2 2HAH H 0 0 N N N 16.181 68.653 42.059 3.588 0.095 1.220 HAH2 DR4 35 DR4 HAG1 1HAG H 0 0 N N N 16.551 68.297 45.140 2.432 1.950 0.049 HAG1 DR4 36 DR4 HAG2 2HAG H 0 0 N N N 17.529 69.340 44.226 2.339 0.960 -1.428 HAG2 DR4 37 DR4 HAI1 1HAI H 0 0 N N N 18.296 67.375 42.715 1.002 -0.734 -0.207 HAI1 DR4 38 DR4 HAI2 2HAI H 0 0 N N N 17.239 66.311 43.508 1.095 0.256 1.270 HAI2 DR4 39 DR4 HAK1 1HAK H 0 0 N N N 19.557 67.850 44.944 -0.060 2.111 0.099 HAK1 DR4 40 DR4 HAK2 2HAK H 0 0 N N N 19.679 66.244 44.417 -0.154 1.122 -1.378 HAK2 DR4 41 DR4 HAM1 1HAM H 0 0 N N N 17.710 67.286 46.617 -1.491 -0.573 -0.157 HAM1 DR4 42 DR4 HAM2 2HAM H 0 0 N N N 19.043 66.297 46.891 -1.398 0.417 1.320 HAM2 DR4 43 DR4 H1 H1 H 0 1 N N N 18.117 64.299 47.538 -3.617 0.441 1.387 H1 DR4 44 DR4 H5 H5 H 0 1 N N N 19.935 62.900 47.679 -4.713 -1.404 1.452 H5 DR4 45 DR4 H61 1H6 H 0 1 N N N 21.507 62.378 45.050 -5.786 -3.387 0.342 H61 DR4 46 DR4 H62 2H6 H 0 1 N N N 21.868 61.651 46.527 -5.005 -2.910 -1.185 H62 DR4 47 DR4 HO6 HO6 H 0 1 N N N 23.058 63.654 46.262 -3.792 -4.461 -0.011 HO6 DR4 48 DR4 H4 H4 H 0 1 N N N 19.603 60.615 46.747 -7.029 -1.296 0.552 H4 DR4 49 DR4 HO4 HO4 H 0 1 N N N 18.668 60.492 44.608 -7.287 -0.331 -1.511 HO4 DR4 50 DR4 H3 H3 H 0 1 N N N 17.691 61.723 47.818 -6.127 0.694 1.654 H3 DR4 51 DR4 HO3 HO3 H 0 1 N N N 16.018 60.670 46.557 -7.302 2.278 0.486 HO3 DR4 52 DR4 H2 H2 H 0 1 N N N 17.020 62.861 45.029 -5.058 1.471 -1.101 H2 DR4 53 DR4 HO2 HO2 H 0 1 N N N 15.248 62.460 46.511 -4.026 3.083 0.160 HO2 DR4 54 # # 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 DR4 CAA OAP SING N N 1 DR4 CAA HAA1 SING N N 2 DR4 CAA HAA2 SING N N 3 DR4 CAA HAA3 SING N N 4 DR4 OAP CAS SING N N 5 DR4 CAS OAB DOUB N N 6 DR4 CAS CAO SING N N 7 DR4 CAO CAL SING N N 8 DR4 CAO HAO1 SING N N 9 DR4 CAO HAO2 SING N N 10 DR4 CAL CAJ SING N N 11 DR4 CAL HAL1 SING N N 12 DR4 CAL HAL2 SING N N 13 DR4 CAJ CAH SING N N 14 DR4 CAJ HAJ1 SING N N 15 DR4 CAJ HAJ2 SING N N 16 DR4 CAH CAG SING N N 17 DR4 CAH HAH1 SING N N 18 DR4 CAH HAH2 SING N N 19 DR4 CAG CAI SING N N 20 DR4 CAG HAG1 SING N N 21 DR4 CAG HAG2 SING N N 22 DR4 CAI CAK SING N N 23 DR4 CAI HAI1 SING N N 24 DR4 CAI HAI2 SING N N 25 DR4 CAK CAM SING N N 26 DR4 CAK HAK1 SING N N 27 DR4 CAK HAK2 SING N N 28 DR4 CAM O1 SING N N 29 DR4 CAM HAM1 SING N N 30 DR4 CAM HAM2 SING N N 31 DR4 O1 C1 SING N N 32 DR4 C1 O5 SING N N 33 DR4 C1 C2 SING N N 34 DR4 C1 H1 SING N N 35 DR4 O5 C5 SING N N 36 DR4 C5 C6 SING N N 37 DR4 C5 C4 SING N N 38 DR4 C5 H5 SING N N 39 DR4 C6 O6 SING N N 40 DR4 C6 H61 SING N N 41 DR4 C6 H62 SING N N 42 DR4 O6 HO6 SING N N 43 DR4 C4 O4 SING N N 44 DR4 C4 C3 SING N N 45 DR4 C4 H4 SING N N 46 DR4 O4 HO4 SING N N 47 DR4 C3 O3 SING N N 48 DR4 C3 C2 SING N N 49 DR4 C3 H3 SING N N 50 DR4 O3 HO3 SING N N 51 DR4 C2 O2 SING N N 52 DR4 C2 H2 SING N N 53 DR4 O2 HO2 SING N N 54 # # 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 DR4 SMILES ACDLabs 10.04 "O=C(OC)CCCCCCCCOC1OC(C(O)C(O)C1O)CO" DR4 SMILES_CANONICAL CACTVS 3.341 "COC(=O)CCCCCCCCO[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O" DR4 SMILES CACTVS 3.341 "COC(=O)CCCCCCCCO[CH]1O[CH](CO)[CH](O)[CH](O)[CH]1O" DR4 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "COC(=O)CCCCCCCCO[C@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO)O)O)O" DR4 SMILES "OpenEye OEToolkits" 1.5.0 "COC(=O)CCCCCCCCOC1C(C(C(C(O1)CO)O)O)O" DR4 InChI InChI 1.03 "InChI=1S/C16H30O8/c1-22-12(18)8-6-4-2-3-5-7-9-23-16-15(21)14(20)13(19)11(10-17)24-16/h11,13-17,19-21H,2-10H2,1H3/t11-,13+,14+,15-,16-/m1/s1" DR4 InChIKey InChI 1.03 ZJZBQHWSENWEMY-DZQJYWQESA-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 DR4 "SYSTEMATIC NAME" ACDLabs 10.04 "methyl 9-(beta-D-galactopyranosyloxy)nonanoate" DR4 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "methyl 9-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxynonanoate" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site DR4 "Create component" 2005-05-13 RCSB DR4 "Modify descriptor" 2011-06-04 RCSB DR4 "Modify synonyms" 2020-06-05 PDBE # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id DR4 _pdbx_chem_comp_synonyms.name "GALACTOSE GREASE" _pdbx_chem_comp_synonyms.provenance ? _pdbx_chem_comp_synonyms.type ? ##