data_9T7 # _chem_comp.id 9T7 _chem_comp.name "(2R,3R,4R,5R,6R)-5-acetamido-6-[(1R,2R)-1,2-bis(oxidanyl)propyl]-2,3-bis(fluoranyl)-4-oxidanyl-oxane-2-carboxylic acid" _chem_comp.type D-saccharide _chem_comp.pdbx_type ATOMS _chem_comp.formula "C11 H17 F2 N O7" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ;(2~{R},3~{R},4~{R},5~{R},6~{R})-5-acetamido-6-[(1~{R},2~{R})-1,2-bis(oxidanyl)propyl]-2,3-bis(fluoranyl)-4-oxidanyl-oxa ne-2-carboxylic acid ; _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2017-06-07 _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 313.252 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 9T7 _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 5W2Y _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site RCSB # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id 9T7 _pdbx_chem_comp_synonyms.name ;(2~{R},3~{R},4~{R},5~{R},6~{R})-5-acetamido-6-[(1~{R},2~{R})-1,2-bis(oxidanyl)propyl]-2,3-bis(fluoranyl)-4-oxidanyl-oxa ne-2-carboxylic acid ; _pdbx_chem_comp_synonyms.provenance PDB _pdbx_chem_comp_synonyms.type ? # # 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 9T7 O1B OAC O 0 1 N N N 17.701 33.013 73.344 2.328 2.298 -1.694 O1B 9T7 1 9T7 C1 CAO C 0 1 N N N 16.694 33.762 73.458 2.170 1.112 -1.086 C1 9T7 2 9T7 O1A OAE O 0 1 N N N 16.418 34.763 72.727 2.368 0.089 -1.697 O1A 9T7 3 9T7 C2 CAV C 0 1 N N R 15.781 33.433 74.623 1.745 1.056 0.359 C2 9T7 4 9T7 FAJ FAJ F 0 1 N N N 16.113 34.302 75.573 2.835 1.371 1.178 FAJ 9T7 5 9T7 C3 CAS C 0 1 N N R 14.257 33.597 74.315 0.618 2.063 0.599 C3 9T7 6 9T7 FAI FAI F 0 1 N N N 13.579 34.072 75.437 0.259 2.049 1.951 FAI 9T7 7 9T7 C4 CAR C 0 1 N N R 13.559 32.321 73.791 -0.593 1.676 -0.256 C4 9T7 8 9T7 O4 OAD O 0 1 N N N 12.150 32.412 74.021 -1.675 2.569 0.017 O4 9T7 9 9T7 O6 OAM O 0 1 N N N 16.134 32.127 75.118 1.281 -0.259 0.669 O6 9T7 10 9T7 C6 CAU C 0 1 N N R 15.552 30.956 74.519 0.180 -0.693 -0.132 C6 9T7 11 9T7 C7 CAQ C 0 1 N N R 16.081 29.756 75.324 -0.211 -2.118 0.267 C7 9T7 12 9T7 C8 CAP C 0 1 N N R 17.360 30.053 76.132 1.013 -3.030 0.167 C8 9T7 13 9T7 C9 CAK C 0 1 N N N 17.956 28.801 76.779 0.622 -4.454 0.566 C9 9T7 14 9T7 O8 OAF O 0 1 N N N 18.322 30.717 75.290 1.500 -3.028 -1.177 O8 9T7 15 9T7 O7 OAG O 0 1 N N N 15.061 29.330 76.234 -0.697 -2.119 1.611 O7 9T7 16 9T7 C5 CAT C 0 1 N N R 14.008 31.051 74.486 -1.010 0.244 0.089 C5 9T7 17 9T7 N5 NAL N 0 1 N N N 13.397 29.980 73.677 -2.121 -0.164 -0.776 N5 9T7 18 9T7 C10 CAN C 0 1 N N N 12.293 29.279 74.015 -3.388 0.148 -0.438 C10 9T7 19 9T7 O10 OAB O 0 1 N N N 11.648 29.411 75.044 -3.608 0.767 0.582 O10 9T7 20 9T7 C11 CAA C 0 1 N N N 11.862 28.265 73.004 -4.530 -0.271 -1.327 C11 9T7 21 9T7 HO1B H1 H 0 0 N N N 18.236 33.310 72.618 2.601 2.283 -2.621 HO1B 9T7 22 9T7 H32 H2 H 0 1 N N N 14.180 34.349 73.516 0.956 3.062 0.323 H32 9T7 23 9T7 H4 H3 H 0 1 N N N 13.761 32.229 72.714 -0.328 1.737 -1.311 H4 9T7 24 9T7 HO4 H4 H 0 1 N Y N 11.725 31.626 73.698 -1.478 3.496 -0.172 HO4 9T7 25 9T7 H6 H5 H 0 1 N N N 15.909 30.858 73.483 0.467 -0.676 -1.184 H6 9T7 26 9T7 H7 H6 H 0 1 N N N 16.305 28.943 74.618 -0.991 -2.481 -0.402 H7 9T7 27 9T7 H8 H7 H 0 1 N N N 17.078 30.739 76.945 1.793 -2.666 0.836 H8 9T7 28 9T7 H92 H8 H 0 1 N N N 17.198 28.319 77.414 -0.158 -4.818 -0.104 H92 9T7 29 9T7 H91 H9 H 0 1 N N N 18.276 28.100 75.994 1.494 -5.104 0.494 H91 9T7 30 9T7 H10 H10 H 0 1 N N N 18.823 29.084 77.394 0.251 -4.456 1.591 H10 9T7 31 9T7 HO8 H11 H 0 1 N N N 19.109 30.899 75.790 0.857 -3.341 -1.828 HO8 9T7 32 9T7 HO7 H12 H 0 1 N Y N 15.375 28.589 76.738 -0.054 -1.807 2.262 HO7 9T7 33 9T7 H5 H13 H 0 1 N N N 13.617 31.028 75.514 -1.323 0.196 1.132 H5 9T7 34 9T7 HN5 H14 H 0 1 N N N 13.836 29.754 72.807 -1.944 -0.658 -1.591 HN5 9T7 35 9T7 H111 H15 H 0 0 N N N 10.960 27.749 73.363 -4.885 -1.255 -1.022 H111 9T7 36 9T7 H113 H16 H 0 0 N N N 11.641 28.768 72.051 -5.342 0.451 -1.239 H113 9T7 37 9T7 H112 H17 H 0 0 N N N 12.668 27.532 72.853 -4.189 -0.311 -2.361 H112 9T7 38 # # 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 9T7 O1A C1 DOUB N N 1 9T7 C11 C10 SING N N 2 9T7 O1B C1 SING N N 3 9T7 C1 C2 SING N N 4 9T7 N5 C10 SING N N 5 9T7 N5 C5 SING N N 6 9T7 C4 O4 SING N N 7 9T7 C4 C3 SING N N 8 9T7 C4 C5 SING N N 9 9T7 C10 O10 DOUB N N 10 9T7 C3 C2 SING N N 11 9T7 C3 FAI SING N N 12 9T7 C5 C6 SING N N 13 9T7 C6 O6 SING N N 14 9T7 C6 C7 SING N N 15 9T7 C2 O6 SING N N 16 9T7 C2 FAJ SING N N 17 9T7 O8 C8 SING N N 18 9T7 C7 C8 SING N N 19 9T7 C7 O7 SING N N 20 9T7 C8 C9 SING N N 21 9T7 O1B HO1B SING N N 22 9T7 C3 H32 SING N N 23 9T7 C4 H4 SING N N 24 9T7 O4 HO4 SING N N 25 9T7 C6 H6 SING N N 26 9T7 C7 H7 SING N N 27 9T7 C8 H8 SING N N 28 9T7 C9 H92 SING N N 29 9T7 C9 H91 SING N N 30 9T7 C9 H10 SING N N 31 9T7 O8 HO8 SING N N 32 9T7 O7 HO7 SING N N 33 9T7 C5 H5 SING N N 34 9T7 N5 HN5 SING N N 35 9T7 C11 H111 SING N N 36 9T7 C11 H113 SING N N 37 9T7 C11 H112 SING N N 38 # # 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 9T7 SMILES ACDLabs 12.01 "OC(C1(OC(C(C(C)O)O)C(C(C1F)O)NC(=O)C)F)=O" 9T7 InChI InChI 1.03 "InChI=1S/C11H17F2NO7/c1-3(15)6(17)8-5(14-4(2)16)7(18)9(12)11(13,21-8)10(19)20/h3,5-9,15,17-18H,1-2H3,(H,14,16)(H,19,20)/t3-,5-,6-,7-,8-,9-,11-/m1/s1" 9T7 InChIKey InChI 1.03 PRVRMQAFLBOHCL-GEFXCWNQSA-N 9T7 SMILES_CANONICAL CACTVS 3.385 "C[C@@H](O)[C@@H](O)[C@@H]1O[C@](F)([C@H](F)[C@H](O)[C@H]1NC(C)=O)C(O)=O" 9T7 SMILES CACTVS 3.385 "C[CH](O)[CH](O)[CH]1O[C](F)([CH](F)[CH](O)[CH]1NC(C)=O)C(O)=O" 9T7 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "C[C@H]([C@H]([C@H]1[C@@H]([C@H]([C@H]([C@@](O1)(C(=O)O)F)F)O)NC(=O)C)O)O" 9T7 SMILES "OpenEye OEToolkits" 2.0.6 "CC(C(C1C(C(C(C(O1)(C(=O)O)F)F)O)NC(=O)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 9T7 "SYSTEMATIC NAME" ACDLabs 12.01 ;(2R,3R,4R,5R,6R)-5-(acetylamino)-6-[(1R,2R)-1,2-dihydroxypropyl]-2,3-difluoro-4-hydroxytetrahydro-2H-pyran-2-carboxylic acid (non-preferred name) ; 9T7 "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 ;(2~{R},3~{R},4~{R},5~{R},6~{R})-5-acetamido-6-[(1~{R},2~{R})-1,2-bis(oxidanyl)propyl]-2,3-bis(fluoranyl)-4-oxidanyl-oxa ne-2-carboxylic acid ; # # 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 9T7 "CARBOHYDRATE ISOMER" D PDB ? 9T7 "CARBOHYDRATE RING" pyranose PDB ? 9T7 "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 9T7 "Create component" 2017-06-07 RCSB 9T7 "Initial release" 2018-02-21 RCSB 9T7 "Other modification" 2020-07-03 RCSB 9T7 "Modify name" 2020-07-17 RCSB 9T7 "Modify synonyms" 2020-07-17 RCSB 9T7 "Modify internal type" 2020-07-17 RCSB 9T7 "Modify linking type" 2020-07-17 RCSB 9T7 "Modify atom id" 2020-07-17 RCSB 9T7 "Modify component atom id" 2020-07-17 RCSB 9T7 "Modify leaving atom flag" 2020-07-17 RCSB ##