data_TRV # _chem_comp.id TRV _chem_comp.name 6-O-octanoyl-beta-D-fructofuranose _chem_comp.type "D-saccharide, beta linking" _chem_comp.pdbx_type ATOMS _chem_comp.formula "C14 H26 O7" _chem_comp.mon_nstd_parent_comp_id FRU _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2020-03-30 _chem_comp.pdbx_modified_date 2020-07-17 _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 306.352 _chem_comp.one_letter_code ? _chem_comp.three_letter_code TRV _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 1PYY _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 TRV O2 O2 O 0 1 N Y N -17.544 -19.336 62.308 -4.797 -1.390 1.471 O2 TRV 1 TRV C1 C1 C 0 1 N N N -16.885 -17.846 60.462 -4.565 -1.840 -0.898 C1 TRV 2 TRV C2 C2 C 0 1 N N R -16.445 -18.484 61.797 -4.274 -0.868 0.248 C2 TRV 3 TRV C3 C3 C 0 1 N N S -16.141 -17.469 62.966 -4.912 0.502 -0.052 C3 TRV 4 TRV C4 C4 C 0 1 N N S -15.116 -18.218 63.774 -3.707 1.470 -0.140 C4 TRV 5 TRV C5 C5 C 0 1 N N R -14.284 -18.742 62.632 -2.531 0.501 -0.423 C5 TRV 6 TRV C6 C6 C 0 1 N N N -13.107 -19.639 62.929 -1.206 1.111 0.037 C6 TRV 7 TRV O1 O1 O 0 1 N N N -15.864 -17.015 59.930 -3.965 -3.105 -0.614 O1 TRV 8 TRV O5 O5 O 0 1 N N N -15.220 -19.240 61.656 -2.856 -0.666 0.369 O5 TRV 9 TRV O3 O3 O 0 1 N N N -17.285 -17.185 63.759 -5.788 0.889 1.008 O3 TRV 10 TRV O4 O4 O 0 1 N N N -14.355 -17.282 64.563 -3.874 2.397 -1.214 O4 TRV 11 TRV O6 O6 O 0 1 N N N -12.282 -20.249 61.896 -0.112 0.237 -0.346 O6 TRV 12 TRV C1N C1N C 0 1 N N N -11.673 -21.361 62.448 1.128 0.631 -0.013 C1N TRV 13 TRV C2N C2N C 0 1 N N N -10.883 -22.243 61.515 2.314 -0.224 -0.378 C2N TRV 14 TRV C3N C3N C 0 1 N N N -9.411 -22.027 61.924 3.598 0.448 0.113 C3N TRV 15 TRV C4N C4N C 0 1 N N N -8.401 -23.148 61.658 4.801 -0.421 -0.257 C4N TRV 16 TRV C5N C5N C 0 1 N N N -7.081 -22.500 61.227 6.085 0.252 0.234 C5N TRV 17 TRV C6N C6N C 0 1 N N N -5.916 -23.493 61.032 7.289 -0.617 -0.136 C6N TRV 18 TRV C7N C7N C 0 1 N N N -4.642 -22.794 60.659 8.573 0.055 0.355 C7N TRV 19 TRV C8N C8N C 0 1 N N N -3.463 -23.756 60.456 9.777 -0.813 -0.015 C8N TRV 20 TRV O1N O1N O 0 1 N N N -11.897 -21.672 63.598 1.293 1.672 0.578 O1N TRV 21 TRV H11 H12 H 0 1 N N N -17.787 -17.241 60.634 -5.643 -1.965 -1.003 H11 TRV 22 TRV H12 H11 H 0 1 N N N -17.111 -18.644 59.740 -4.153 -1.442 -1.825 H12 TRV 23 TRV H3 H3 H 0 1 N N N -15.701 -16.552 62.547 -5.450 0.473 -1.000 H3 TRV 24 TRV H4 H4 H 0 1 N N N -15.564 -19.027 64.369 -3.560 1.995 0.805 H4 TRV 25 TRV H5 H5 H 0 1 N N N -13.840 -17.844 62.177 -2.489 0.249 -1.483 H5 TRV 26 TRV H61 H61 H 0 1 N N N -13.507 -20.472 63.526 -1.073 2.086 -0.431 H61 TRV 27 TRV H62 H62 H 0 1 N N N -12.421 -19.041 63.547 -1.217 1.227 1.121 H62 TRV 28 TRV HO1 HO1 H 0 1 N Y N -16.159 -16.635 59.111 -4.109 -3.772 -1.299 HO1 TRV 29 TRV HO3 HO3 H 0 1 N Y N -17.051 -16.572 64.446 -6.217 1.745 0.871 HO3 TRV 30 TRV HO4 HO4 H 0 1 N Y N -14.891 -16.960 65.278 -4.651 2.966 -1.126 HO4 TRV 31 TRV H22 H22 H 0 1 N N N -11.043 -21.943 60.469 2.214 -1.203 0.092 H22 TRV 32 TRV H23 H23 H 0 1 N N N -11.170 -23.297 61.642 2.357 -0.343 -1.460 H23 TRV 33 TRV H24 H24 H 0 1 N N N -9.054 -21.135 61.388 3.697 1.427 -0.356 H24 TRV 34 TRV H25 H25 H 0 1 N N N -9.401 -21.833 63.007 3.554 0.567 1.196 H25 TRV 35 TRV H26 H26 H 0 1 N N N -8.774 -23.805 60.858 4.701 -1.399 0.212 H26 TRV 36 TRV H27 H27 H 0 1 N N N -8.247 -23.737 62.574 4.845 -0.539 -1.339 H27 TRV 37 TRV H28 H28 H 0 1 N N N -6.787 -21.772 61.998 6.185 1.230 -0.235 H28 TRV 38 TRV H29 H29 H 0 1 N N N -7.250 -21.977 60.274 6.042 0.370 1.317 H29 TRV 39 TRV H30 H30 H 0 1 N N N -6.181 -24.200 60.232 7.189 -1.596 0.333 H30 TRV 40 TRV H31 H31 H 0 1 N N N -5.758 -24.044 61.971 7.332 -0.736 -1.219 H31 TRV 41 TRV H32 H32 H 0 1 N N N -4.383 -22.087 61.461 8.673 1.034 -0.115 H32 TRV 42 TRV H33 H33 H 0 1 N N N -4.808 -22.241 59.723 8.530 0.174 1.437 H33 TRV 43 TRV H34 H34 H 0 1 N N N -2.564 -23.183 60.186 9.677 -1.792 0.454 H34 TRV 44 TRV H35 H35 H 0 1 N N N -3.278 -24.311 61.388 9.820 -0.932 -1.098 H35 TRV 45 TRV H36 H36 H 0 1 N N N -3.703 -24.464 59.649 10.692 -0.335 0.334 H36 TRV 46 TRV HO2 HO2 H 0 1 N Y N -17.281 -19.733 63.130 -4.432 -2.250 1.720 HO2 TRV 47 # # 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 TRV O1 C1 SING N N 1 TRV C8N C7N SING N N 2 TRV C1 C2 SING N N 3 TRV C7N C6N SING N N 4 TRV C6N C5N SING N N 5 TRV C5N C4N SING N N 6 TRV C2N C3N SING N N 7 TRV C2N C1N SING N N 8 TRV O5 C2 SING N N 9 TRV O5 C5 SING N N 10 TRV C4N C3N SING N N 11 TRV C2 O2 SING N N 12 TRV C2 C3 SING N N 13 TRV O6 C1N SING N N 14 TRV O6 C6 SING N N 15 TRV C1N O1N DOUB N N 16 TRV C5 C6 SING N N 17 TRV C5 C4 SING N N 18 TRV C3 O3 SING N N 19 TRV C3 C4 SING N N 20 TRV C4 O4 SING N N 21 TRV C1 H11 SING N N 22 TRV C1 H12 SING N N 23 TRV C3 H3 SING N N 24 TRV C4 H4 SING N N 25 TRV C5 H5 SING N N 26 TRV C6 H61 SING N N 27 TRV C6 H62 SING N N 28 TRV O1 HO1 SING N N 29 TRV O3 HO3 SING N N 30 TRV O4 HO4 SING N N 31 TRV C2N H22 SING N N 32 TRV C2N H23 SING N N 33 TRV C3N H24 SING N N 34 TRV C3N H25 SING N N 35 TRV C4N H26 SING N N 36 TRV C4N H27 SING N N 37 TRV C5N H28 SING N N 38 TRV C5N H29 SING N N 39 TRV C6N H30 SING N N 40 TRV C6N H31 SING N N 41 TRV C7N H32 SING N N 42 TRV C7N H33 SING N N 43 TRV C8N H34 SING N N 44 TRV C8N H35 SING N N 45 TRV C8N H36 SING N N 46 TRV O2 HO2 SING N N 47 # # 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 TRV SMILES ACDLabs 12.01 "OC1(CO)C(O)C(O)C(COC(=O)CCCCCCC)O1" TRV InChI InChI 1.03 "InChI=1S/C14H26O7/c1-2-3-4-5-6-7-11(16)20-8-10-12(17)13(18)14(19,9-15)21-10/h10,12-13,15,17-19H,2-9H2,1H3/t10-,12-,13+,14-/m1/s1" TRV InChIKey InChI 1.03 UJGLCJCSHGMKFA-RUZUBIRVSA-N TRV SMILES_CANONICAL CACTVS 3.385 "CCCCCCCC(=O)OC[C@H]1O[C@](O)(CO)[C@@H](O)[C@@H]1O" TRV SMILES CACTVS 3.385 "CCCCCCCC(=O)OC[CH]1O[C](O)(CO)[CH](O)[CH]1O" TRV SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CCCCCCCC(=O)OC[C@@H]1[C@H]([C@@H]([C@](O1)(CO)O)O)O" TRV SMILES "OpenEye OEToolkits" 2.0.7 "CCCCCCCC(=O)OCC1C(C(C(O1)(CO)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 TRV "SYSTEMATIC NAME" ACDLabs 12.01 6-O-octanoyl-beta-D-fructofuranose TRV "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "[(2~{R},3~{S},4~{S},5~{R})-5-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxolan-2-yl]methyl octanoate" # _pdbx_chem_comp_related.comp_id TRV _pdbx_chem_comp_related.related_comp_id FRU _pdbx_chem_comp_related.relationship_type "Carbohydrate core" _pdbx_chem_comp_related.details ? # # loop_ _pdbx_chem_comp_atom_related.ordinal _pdbx_chem_comp_atom_related.comp_id _pdbx_chem_comp_atom_related.atom_id _pdbx_chem_comp_atom_related.related_comp_id _pdbx_chem_comp_atom_related.related_atom_id _pdbx_chem_comp_atom_related.related_type 1 TRV C1 FRU C1 "Carbohydrate core" 2 TRV C2 FRU C2 "Carbohydrate core" 3 TRV C3 FRU C3 "Carbohydrate core" 4 TRV C4 FRU C4 "Carbohydrate core" 5 TRV C5 FRU C5 "Carbohydrate core" 6 TRV C6 FRU C6 "Carbohydrate core" 7 TRV O1 FRU O1 "Carbohydrate core" 8 TRV O2 FRU O2 "Carbohydrate core" 9 TRV O3 FRU O3 "Carbohydrate core" 10 TRV O4 FRU O4 "Carbohydrate core" 11 TRV O5 FRU O5 "Carbohydrate core" 12 TRV O6 FRU O6 "Carbohydrate core" 13 TRV H12 FRU H12 "Carbohydrate core" 14 TRV H11 FRU H11 "Carbohydrate core" 15 TRV H3 FRU H3 "Carbohydrate core" 16 TRV H4 FRU H4 "Carbohydrate core" 17 TRV H5 FRU H5 "Carbohydrate core" 18 TRV H61 FRU H61 "Carbohydrate core" 19 TRV H62 FRU H62 "Carbohydrate core" 20 TRV HO1 FRU HO1 "Carbohydrate core" 21 TRV HO2 FRU HO2 "Carbohydrate core" 22 TRV HO3 FRU HO3 "Carbohydrate core" 23 TRV HO4 FRU HO4 "Carbohydrate core" # # loop_ _pdbx_chem_comp_feature.comp_id _pdbx_chem_comp_feature.type _pdbx_chem_comp_feature.value _pdbx_chem_comp_feature.source _pdbx_chem_comp_feature.support TRV "CARBOHYDRATE ISOMER" D PDB ? TRV "CARBOHYDRATE RING" furanose PDB ? TRV "CARBOHYDRATE ANOMER" beta PDB ? TRV "CARBOHYDRATE PRIMARY CARBONYL GROUP" ketose PDB ? # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site TRV "Create component" 2020-03-30 RCSB TRV "Modify atom id" 2020-07-17 RCSB TRV "Modify component atom id" 2020-07-17 RCSB TRV "Initial release" 2020-07-29 RCSB ##