data_9B4 # _chem_comp.id 9B4 _chem_comp.name "(2R,5R,13R,16R)-9-(hydroxymethyl)-9-{[(2R)-2-hydroxypropoxy]methyl}-5,13-dimethyl-4,7,11,14-tetraoxaheptadecane-2,16-diol" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C20 H42 O9" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms "Pentaerythritol propoxylate (5/4 PO/OH)" _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2017-04-14 _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 426.542 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 9B4 _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 5VHV _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 9B4 C01 C1 C 0 1 N N N 44.999 55.581 -7.718 4.101 2.156 0.735 C01 9B4 1 9B4 C02 C2 C 0 1 N N R 46.151 56.305 -7.020 4.671 1.245 -0.354 C02 9B4 2 9B4 C03 C3 C 0 1 N N N 45.719 56.551 -5.580 3.577 0.925 -1.375 C03 9B4 3 9B4 C05 C4 C 0 1 N N N 46.338 57.475 -3.588 1.360 0.035 -1.570 C05 9B4 4 9B4 C06 C5 C 0 1 N N N 47.502 57.741 -2.654 0.209 -0.547 -0.747 C06 9B4 5 9B4 C07 C6 C 0 1 N N N 48.374 58.890 -3.144 -0.952 -0.906 -1.676 C07 9B4 6 9B4 C09 C7 C 0 1 N N N 48.473 61.097 -3.923 -3.167 -1.820 -1.684 C09 9B4 7 9B4 C10 C8 C 0 1 N N R 48.187 62.517 -3.374 -4.250 -2.387 -0.763 C10 9B4 8 9B4 C12 C9 C 0 1 N N N 47.970 63.857 -1.354 -6.074 -1.506 0.519 C12 9B4 9 9B4 C13 C10 C 0 1 N N R 48.613 63.965 0.045 -6.456 -0.358 1.455 C13 9B4 10 9B4 C15 C11 C 0 1 N N N 48.076 65.168 0.823 -5.477 -0.312 2.631 C15 9B4 11 9B4 C16 C12 C 0 1 N N N 46.806 62.935 -3.847 -3.669 -3.540 0.057 C16 9B4 12 9B4 C17 C13 C 0 1 N N N 48.357 56.474 -2.457 0.688 -1.805 -0.019 C17 9B4 13 9B4 C23 C14 C 0 1 N N N 46.824 58.140 -1.371 -0.259 0.488 0.278 C23 9B4 14 9B4 C25 C15 C 0 1 N N N 47.089 58.415 0.877 -1.167 2.698 0.468 C25 9B4 15 9B4 C26 C16 C 0 1 N N R 48.092 58.422 2.021 -1.619 3.900 -0.364 C26 9B4 16 9B4 C27 C17 C 0 1 N N N 48.797 59.779 2.089 -2.228 4.959 0.558 C27 9B4 17 9B4 C34 C18 C 0 1 N N N 47.680 57.739 -8.206 6.508 0.074 0.646 C34 9B4 18 9B4 C35 C19 C 0 1 N N R 48.223 59.111 -7.826 6.899 -1.271 1.262 C35 9B4 19 9B4 C37 C20 C 0 1 N N N 49.263 59.485 -8.884 5.934 -1.611 2.399 C37 9B4 20 9B4 O04 O1 O 0 1 N N N 46.783 57.102 -4.855 2.445 0.370 -0.702 O04 9B4 21 9B4 O08 O2 O 0 1 N N N 47.633 60.055 -3.456 -2.027 -1.450 -0.908 O08 9B4 22 9B4 O11 O3 O 0 1 N N N 48.268 62.612 -1.966 -4.710 -1.360 0.119 O11 9B4 23 9B4 O14 O4 O 0 1 N N N 48.343 62.829 0.821 -6.401 0.878 0.741 O14 9B4 24 9B4 O18 O5 O 0 1 N N N 47.559 55.401 -1.987 1.126 -2.772 -0.976 O18 9B4 25 9B4 O24 O6 O 0 1 N N N 47.739 58.406 -0.366 -0.706 1.663 -0.402 O24 9B4 26 9B4 O28 O7 O 0 1 N N N 47.398 58.170 3.210 -0.493 4.455 -1.048 O28 9B4 27 9B4 O33 O8 O 0 1 N N N 46.412 57.533 -7.642 5.139 0.031 0.238 O33 9B4 28 9B4 O36 O9 O 0 1 N N N 47.193 60.067 -7.783 6.835 -2.289 0.262 O36 9B4 29 9B4 H013 H1 H 0 0 N N N 44.810 54.621 -7.215 3.743 3.082 0.284 H013 9B4 30 9B4 H012 H2 H 0 0 N N N 44.093 56.203 -7.671 3.273 1.652 1.235 H012 9B4 31 9B4 H011 H3 H 0 0 N N N 45.265 55.398 -8.770 4.880 2.384 1.463 H011 9B4 32 9B4 H021 H4 H 0 0 N N N 47.042 55.660 -7.028 5.498 1.749 -0.853 H021 9B4 33 9B4 H032 H5 H 0 0 N N N 44.868 57.248 -5.568 3.282 1.840 -1.889 H032 9B4 34 9B4 H031 H6 H 0 0 N N N 45.418 55.598 -5.121 3.957 0.206 -2.101 H031 9B4 35 9B4 H051 H7 H 0 0 N N N 45.732 58.389 -3.675 1.694 -0.703 -2.300 H051 9B4 36 9B4 H052 H8 H 0 0 N N N 45.722 56.665 -3.171 1.019 0.931 -2.089 H052 9B4 37 9B4 H072 H9 H 0 0 N N N 48.909 58.563 -4.048 -1.293 -0.010 -2.195 H072 9B4 38 9B4 H071 H10 H 0 0 N N N 49.101 59.138 -2.357 -0.618 -1.644 -2.406 H071 9B4 39 9B4 H092 H11 H 0 0 N N N 49.508 60.837 -3.654 -2.880 -2.577 -2.414 H092 9B4 40 9B4 H091 H12 H 0 0 N N N 48.378 61.137 -5.018 -3.554 -0.943 -2.203 H091 9B4 41 9B4 H101 H13 H 0 0 N N N 48.920 63.201 -3.827 -5.083 -2.751 -1.363 H101 9B4 42 9B4 H121 H14 H 0 0 N N N 48.355 64.669 -1.988 -6.201 -2.456 1.037 H121 9B4 43 9B4 H122 H15 H 0 0 N N N 46.879 63.955 -1.255 -6.715 -1.484 -0.363 H122 9B4 44 9B4 H131 H16 H 0 0 N N N 49.699 64.089 -0.083 -7.467 -0.516 1.831 H131 9B4 45 9B4 H151 H17 H 0 0 N N N 48.557 65.210 1.811 -4.466 -0.153 2.255 H151 9B4 46 9B4 H153 H18 H 0 0 N N N 48.297 66.092 0.268 -5.749 0.506 3.298 H153 9B4 47 9B4 H152 H19 H 0 0 N N N 46.988 65.067 0.949 -5.519 -1.255 3.176 H152 9B4 48 9B4 H162 H20 H 0 0 N N N 46.578 63.943 -3.470 -2.835 -3.176 0.657 H162 9B4 49 9B4 H161 H21 H 0 0 N N N 46.782 62.941 -4.947 -4.440 -3.944 0.714 H161 9B4 50 9B4 H163 H22 H 0 0 N N N 46.058 62.224 -3.468 -3.318 -4.323 -0.615 H163 9B4 51 9B4 H172 H23 H 0 0 N N N 48.812 56.192 -3.418 1.515 -1.549 0.643 H172 9B4 52 9B4 H171 H24 H 0 0 N N N 49.150 56.683 -1.723 -0.132 -2.219 0.567 H171 9B4 53 9B4 H231 H25 H 0 0 N N N 46.222 59.043 -1.552 -1.079 0.074 0.864 H231 9B4 54 9B4 H232 H26 H 0 0 N N N 46.167 57.320 -1.046 0.568 0.744 0.939 H232 9B4 55 9B4 H251 H27 H 0 0 N N N 46.459 59.314 0.946 -0.359 3.000 1.134 H251 9B4 56 9B4 H252 H28 H 0 0 N N N 46.458 57.518 0.959 -2.006 2.329 1.058 H252 9B4 57 9B4 H261 H29 H 0 0 N N N 48.845 57.641 1.839 -2.364 3.580 -1.091 H261 9B4 58 9B4 H273 H30 H 0 0 N N N 49.520 59.776 2.918 -1.482 5.280 1.285 H273 9B4 59 9B4 H271 H31 H 0 0 N N N 49.325 59.965 1.142 -2.549 5.815 -0.035 H271 9B4 60 9B4 H272 H32 H 0 0 N N N 48.052 60.571 2.255 -3.086 4.536 1.080 H272 9B4 61 9B4 H341 H33 H 0 0 N N N 47.603 57.672 -9.301 6.642 0.865 1.384 H341 9B4 62 9B4 H342 H34 H 0 0 N N N 48.369 56.964 -7.839 7.139 0.275 -0.220 H342 9B4 63 9B4 H351 H35 H 0 0 N N N 48.722 59.038 -6.849 7.915 -1.210 1.653 H351 9B4 64 9B4 H371 H36 H 0 0 N N N 49.685 60.474 -8.651 4.918 -1.672 2.008 H371 9B4 65 9B4 H373 H37 H 0 0 N N N 50.067 58.735 -8.889 6.213 -2.569 2.838 H373 9B4 66 9B4 H372 H38 H 0 0 N N N 48.784 59.515 -9.874 5.983 -0.834 3.162 H372 9B4 67 9B4 H141 H39 H 0 0 N N N 48.750 62.924 1.674 -6.632 1.651 1.274 H141 9B4 68 9B4 H1 H40 H 0 1 N N N 48.101 54.630 -1.871 1.443 -3.597 -0.585 H1 9B4 69 9B4 H2 H41 H 0 1 N N N 48.007 58.170 3.939 0.211 4.763 -0.462 H2 9B4 70 9B4 H361 H42 H 0 0 N N N 46.558 59.819 -7.122 7.070 -3.171 0.582 H361 9B4 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 9B4 C37 C35 SING N N 1 9B4 C34 C35 SING N N 2 9B4 C34 O33 SING N N 3 9B4 C35 O36 SING N N 4 9B4 C01 C02 SING N N 5 9B4 O33 C02 SING N N 6 9B4 C02 C03 SING N N 7 9B4 C03 O04 SING N N 8 9B4 O04 C05 SING N N 9 9B4 C09 O08 SING N N 10 9B4 C09 C10 SING N N 11 9B4 C16 C10 SING N N 12 9B4 C05 C06 SING N N 13 9B4 O08 C07 SING N N 14 9B4 C10 O11 SING N N 15 9B4 C07 C06 SING N N 16 9B4 C06 C17 SING N N 17 9B4 C06 C23 SING N N 18 9B4 C17 O18 SING N N 19 9B4 O11 C12 SING N N 20 9B4 C23 O24 SING N N 21 9B4 C12 C13 SING N N 22 9B4 O24 C25 SING N N 23 9B4 C13 O14 SING N N 24 9B4 C13 C15 SING N N 25 9B4 C25 C26 SING N N 26 9B4 C26 C27 SING N N 27 9B4 C26 O28 SING N N 28 9B4 C01 H013 SING N N 29 9B4 C01 H012 SING N N 30 9B4 C01 H011 SING N N 31 9B4 C02 H021 SING N N 32 9B4 C03 H032 SING N N 33 9B4 C03 H031 SING N N 34 9B4 C05 H051 SING N N 35 9B4 C05 H052 SING N N 36 9B4 C07 H072 SING N N 37 9B4 C07 H071 SING N N 38 9B4 C09 H092 SING N N 39 9B4 C09 H091 SING N N 40 9B4 C10 H101 SING N N 41 9B4 C12 H121 SING N N 42 9B4 C12 H122 SING N N 43 9B4 C13 H131 SING N N 44 9B4 C15 H151 SING N N 45 9B4 C15 H153 SING N N 46 9B4 C15 H152 SING N N 47 9B4 C16 H162 SING N N 48 9B4 C16 H161 SING N N 49 9B4 C16 H163 SING N N 50 9B4 C17 H172 SING N N 51 9B4 C17 H171 SING N N 52 9B4 C23 H231 SING N N 53 9B4 C23 H232 SING N N 54 9B4 C25 H251 SING N N 55 9B4 C25 H252 SING N N 56 9B4 C26 H261 SING N N 57 9B4 C27 H273 SING N N 58 9B4 C27 H271 SING N N 59 9B4 C27 H272 SING N N 60 9B4 C34 H341 SING N N 61 9B4 C34 H342 SING N N 62 9B4 C35 H351 SING N N 63 9B4 C37 H371 SING N N 64 9B4 C37 H373 SING N N 65 9B4 C37 H372 SING N N 66 9B4 O14 H141 SING N N 67 9B4 O18 H1 SING N N 68 9B4 O28 H2 SING N N 69 9B4 O36 H361 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 9B4 SMILES ACDLabs 12.01 "CC(COCC(CO)(COCC(C)O)COCC(OCC(O)C)C)OCC(O)C" 9B4 InChI InChI 1.03 "InChI=1S/C20H42O9/c1-15(22)6-25-12-20(11-21,13-26-9-18(4)28-7-16(2)23)14-27-10-19(5)29-8-17(3)24/h15-19,21-24H,6-14H2,1-5H3/t15-,16-,17-,18-,19-/m1/s1" 9B4 InChIKey InChI 1.03 XAZUABIGWFVOAV-FVVUREQNSA-N 9B4 SMILES_CANONICAL CACTVS 3.385 "C[C@@H](O)COC[C@](CO)(COC[C@@H](C)OC[C@@H](C)O)COC[C@@H](C)OC[C@@H](C)O" 9B4 SMILES CACTVS 3.385 "C[CH](O)COC[C](CO)(COC[CH](C)OC[CH](C)O)COC[CH](C)OC[CH](C)O" 9B4 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "C[C@H](COCC(CO)(COC[C@@H](C)OC[C@@H](C)O)COC[C@@H](C)OC[C@@H](C)O)O" 9B4 SMILES "OpenEye OEToolkits" 2.0.6 "CC(COCC(CO)(COCC(C)OCC(C)O)COCC(C)OCC(C)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 9B4 "SYSTEMATIC NAME" ACDLabs 12.01 "(2R,5R,13R,16R)-9-(hydroxymethyl)-9-{[(2R)-2-hydroxypropoxy]methyl}-5,13-dimethyl-4,7,11,14-tetraoxaheptadecane-2,16-diol" 9B4 "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "2-[[(2~{R})-2-oxidanylpropoxy]methyl]-3-[(2~{R})-2-[(2~{R})-2-oxidanylpropoxy]propoxy]-2-[[(2~{R})-2-[(2~{R})-2-oxidanylpropoxy]propoxy]methyl]propan-1-ol" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 9B4 "Create component" 2017-04-14 RCSB 9B4 "Initial release" 2017-10-25 RCSB 9B4 "Modify synonyms" 2021-03-01 PDBE # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id 9B4 _pdbx_chem_comp_synonyms.name "Pentaerythritol propoxylate (5/4 PO/OH)" _pdbx_chem_comp_synonyms.provenance ? _pdbx_chem_comp_synonyms.type ? ##