data_9T1 # _chem_comp.id 9T1 _chem_comp.name "5-acetamido-2,6-anhydro-3,5,9-trideoxy-3-fluoro-D-erythro-L-gluco-non-4-ulosonic acid" _chem_comp.type L-saccharide _chem_comp.pdbx_type ATOMS _chem_comp.formula "C11 H16 F N O7" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms "5-(acetylamino)-2,6-anhydro-3,5,9-trideoxy-3-fluoro-D-erythro-L-gluco-non-4-ulosonic 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 293.246 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 9T1 _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 9T1 _pdbx_chem_comp_synonyms.name "5-(acetylamino)-2,6-anhydro-3,5,9-trideoxy-3-fluoro-D-erythro-L-gluco-non-4-ulosonic 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 9T1 O10 O10 O 0 1 N N N 27.634 14.770 62.983 3.244 -1.640 1.073 O10 9T1 1 9T1 C10 C10 C 0 1 N N N 27.171 14.940 61.870 3.400 -1.012 0.048 C10 9T1 2 9T1 C11 C11 C 0 1 N N N 27.618 14.142 60.688 4.769 -0.913 -0.575 C11 9T1 3 9T1 N5 N5 N 0 1 N N N 26.234 15.844 61.615 2.349 -0.406 -0.538 N5 9T1 4 9T1 C5 C5 C 0 1 N N S 25.690 16.698 62.663 1.017 -0.507 0.064 C5 9T1 5 9T1 C4 C4 C 0 1 N N N 24.205 16.523 62.761 0.344 -1.785 -0.393 C4 9T1 6 9T1 O4 O4 O 0 1 N N N 23.739 15.397 62.889 0.965 -2.649 -0.964 O4 9T1 7 9T1 C3 C3 C 0 1 N N S 23.251 17.679 62.673 -1.135 -1.941 -0.106 C3 9T1 8 9T1 F1 F1 F 0 1 N N N 22.405 17.599 63.738 -1.332 -2.141 1.265 F1 9T1 9 9T1 C6 C6 C 0 1 N N R 26.059 18.096 62.207 0.152 0.675 -0.391 C6 9T1 10 9T1 C7 C7 C 0 1 N N R 27.533 18.395 62.477 0.695 1.970 0.217 C7 9T1 11 9T1 O7 O7 O 0 1 N N N 27.953 17.772 63.702 0.770 1.834 1.637 O7 9T1 12 9T1 C8 C8 C 0 1 N N R 27.766 19.907 62.521 -0.239 3.130 -0.135 C8 9T1 13 9T1 O8 O8 O 0 1 N N N 27.926 20.431 61.192 -0.315 3.266 -1.556 O8 9T1 14 9T1 C9 C9 C 0 1 N N N 28.994 20.261 63.372 0.303 4.424 0.473 C9 9T1 15 9T1 O6 O6 O 0 1 N N N 25.268 19.099 62.841 -1.194 0.471 0.045 O6 9T1 16 9T1 C2 C2 C 0 1 N N R 23.848 19.094 62.662 -1.844 -0.655 -0.549 C2 9T1 17 9T1 C1 C1 C 0 1 N N N 23.334 19.900 63.848 -3.284 -0.696 -0.105 C1 9T1 18 9T1 O1B O1B O 0 1 N N N 22.294 19.556 64.463 -4.117 -1.616 -0.615 O1B 9T1 19 9T1 O1A O1A O 0 1 N N N 23.977 20.927 64.181 -3.688 0.100 0.710 O1A 9T1 20 9T1 H111 H1 H 0 0 N N N 28.391 13.424 61.001 5.485 -1.465 0.033 H111 9T1 21 9T1 H113 H2 H 0 0 N N N 26.760 13.597 60.268 4.743 -1.336 -1.579 H113 9T1 22 9T1 H112 H3 H 0 0 N N N 28.032 14.818 59.925 5.069 0.134 -0.629 H112 9T1 23 9T1 HN5 H4 H 0 1 N N N 25.893 15.942 60.680 2.473 0.097 -1.358 HN5 9T1 24 9T1 H5 H5 H 0 1 N N N 26.164 16.480 63.631 1.103 -0.503 1.151 H5 9T1 25 9T1 H32 H6 H 0 1 N N N 22.677 17.563 61.742 -1.531 -2.790 -0.662 H32 9T1 26 9T1 H6 H7 H 0 1 N N N 25.901 18.149 61.120 0.176 0.746 -1.479 H6 9T1 27 9T1 H7 H8 H 0 1 N N N 28.121 17.985 61.643 1.689 2.170 -0.182 H7 9T1 28 9T1 HO7 H9 H 0 1 N N N 28.870 17.965 63.858 -0.080 1.654 2.061 HO7 9T1 29 9T1 H8 H10 H 0 1 N N N 26.886 20.372 62.989 -1.234 2.930 0.264 H8 9T1 30 9T1 HO8 H11 H 0 1 N N N 28.070 21.369 61.236 -0.891 3.984 -1.852 HO8 9T1 31 9T1 H92 H12 H 0 1 N N N 28.866 19.858 64.387 1.298 4.624 0.074 H92 9T1 32 9T1 H91 H13 H 0 1 N N N 29.895 19.825 62.915 -0.362 5.250 0.222 H91 9T1 33 9T1 H14 H14 H 0 1 N N N 29.102 21.355 63.423 0.361 4.320 1.557 H14 9T1 34 9T1 H15 H15 H 0 1 N N N 23.570 19.600 61.726 -1.799 -0.570 -1.635 H15 9T1 35 9T1 HO1B H16 H 0 0 N N N 22.118 20.176 65.161 -5.031 -1.603 -0.300 HO1B 9T1 36 # # 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 9T1 C11 C10 SING N N 1 9T1 O8 C8 SING N N 2 9T1 N5 C10 SING N N 3 9T1 N5 C5 SING N N 4 9T1 C10 O10 DOUB N N 5 9T1 C6 C7 SING N N 6 9T1 C6 C5 SING N N 7 9T1 C6 O6 SING N N 8 9T1 C7 C8 SING N N 9 9T1 C7 O7 SING N N 10 9T1 C8 C9 SING N N 11 9T1 C2 C3 SING N N 12 9T1 C2 O6 SING N N 13 9T1 C2 C1 SING N N 14 9T1 C5 C4 SING N N 15 9T1 C3 C4 SING N N 16 9T1 C3 F1 SING N N 17 9T1 C4 O4 DOUB N N 18 9T1 C1 O1A DOUB N N 19 9T1 C1 O1B SING N N 20 9T1 C11 H111 SING N N 21 9T1 C11 H113 SING N N 22 9T1 C11 H112 SING N N 23 9T1 N5 HN5 SING N N 24 9T1 C5 H5 SING N N 25 9T1 C3 H32 SING N N 26 9T1 C6 H6 SING N N 27 9T1 C7 H7 SING N N 28 9T1 O7 HO7 SING N N 29 9T1 C8 H8 SING N N 30 9T1 O8 HO8 SING N N 31 9T1 C9 H92 SING N N 32 9T1 C9 H91 SING N N 33 9T1 C9 H14 SING N N 34 9T1 C2 H15 SING N N 35 9T1 O1B HO1B SING N N 36 # # 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 9T1 SMILES ACDLabs 12.01 "O=C(C)NC1C(=O)C(F)C(OC1C(C(C)O)O)C(=O)O" 9T1 InChI InChI 1.03 "InChI=1S/C11H16FNO7/c1-3(14)7(16)10-6(13-4(2)15)8(17)5(12)9(20-10)11(18)19/h3,5-7,9-10,14,16H,1-2H3,(H,13,15)(H,18,19)/t3-,5-,6-,7-,9+,10-/m1/s1" 9T1 InChIKey InChI 1.03 CNGWPEUTMWFBNW-QITVGDPKSA-N 9T1 SMILES_CANONICAL CACTVS 3.385 "C[C@@H](O)[C@@H](O)[C@@H]1O[C@@H]([C@H](F)C(=O)[C@H]1NC(C)=O)C(O)=O" 9T1 SMILES CACTVS 3.385 "C[CH](O)[CH](O)[CH]1O[CH]([CH](F)C(=O)[CH]1NC(C)=O)C(O)=O" 9T1 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "C[C@H]([C@H]([C@H]1[C@@H](C(=O)[C@H]([C@H](O1)C(=O)O)F)NC(=O)C)O)O" 9T1 SMILES "OpenEye OEToolkits" 2.0.6 "CC(C(C1C(C(=O)C(C(O1)C(=O)O)F)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 9T1 "SYSTEMATIC NAME" ACDLabs 12.01 "5-(acetylamino)-2,6-anhydro-3,5,9-trideoxy-3-fluoro-D-erythro-L-gluco-non-4-ulosonic acid" 9T1 "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 ;(2~{R},3~{S},5~{S},6~{R})-5-acetamido-6-[(1~{R},2~{R})-1,2-bis(oxidanyl)propyl]-3-fluoranyl-4-oxidanylidene-oxane-2-car boxylic 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 9T1 "CARBOHYDRATE ISOMER" L PDB ? 9T1 "CARBOHYDRATE RING" pyranose PDB ? 9T1 "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 9T1 "Create component" 2017-06-07 RCSB 9T1 "Initial release" 2018-02-21 RCSB 9T1 "Other modification" 2020-07-03 RCSB 9T1 "Modify name" 2020-07-17 RCSB 9T1 "Modify synonyms" 2020-07-17 RCSB 9T1 "Modify internal type" 2020-07-17 RCSB 9T1 "Modify linking type" 2020-07-17 RCSB 9T1 "Modify atom id" 2020-07-17 RCSB 9T1 "Modify component atom id" 2020-07-17 RCSB ##