data_79J # _chem_comp.id 79J _chem_comp.name "4-O-acetyl-5-acetamido-3,5-dideoxy-L-glycero-alpha-D-galacto-non-2-ulopyranosonic acid" _chem_comp.type "D-saccharide, alpha linking" _chem_comp.pdbx_type ATOMS _chem_comp.formula "C13 H21 N O10" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ;4-O-acetyl-5-(acetylamino)-3,5-dideoxy-L-glycero-alpha-D-galacto-non-2-ulopyranosonic acid; 4-O-acetyl-5-acetamido-3,5-dideoxy-L-glycero-alpha-D-galacto-non-2-ulosonic acid; 4-O-acetyl-5-acetamido-3,5-dideoxy-L-glycero-D-galacto-non-2-ulosonic acid; 4-O-acetyl-5-acetamido-3,5-dideoxy-L-glycero-galacto-non-2-ulosonic acid ; _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2016-09-16 _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 351.307 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 79J _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 5T96 _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site RCSB # # loop_ _pdbx_chem_comp_synonyms.ordinal _pdbx_chem_comp_synonyms.comp_id _pdbx_chem_comp_synonyms.name _pdbx_chem_comp_synonyms.provenance _pdbx_chem_comp_synonyms.type 1 79J "4-O-acetyl-5-(acetylamino)-3,5-dideoxy-L-glycero-alpha-D-galacto-non-2-ulopyranosonic acid" PDB ? 2 79J "4-O-acetyl-5-acetamido-3,5-dideoxy-L-glycero-alpha-D-galacto-non-2-ulosonic acid" PDB ? 3 79J "4-O-acetyl-5-acetamido-3,5-dideoxy-L-glycero-D-galacto-non-2-ulosonic acid" PDB ? 4 79J "4-O-acetyl-5-acetamido-3,5-dideoxy-L-glycero-galacto-non-2-ulosonic acid" PDB ? # # 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 79J C1 C1 C 0 1 N N N 21.968 13.313 2.027 0.131 2.555 -0.855 C1 79J 1 79J C10 C10 C 0 1 N N N 21.270 19.523 0.655 -1.624 -2.810 -0.248 C10 79J 2 79J C11 C11 C 0 1 N N N 22.226 20.716 0.507 -1.976 -3.951 -1.168 C11 79J 3 79J O1A O1B O 0 1 N N N 23.117 13.757 1.782 0.469 3.683 -1.125 O1A 79J 4 79J C2 C2 C 0 1 N N R 20.815 14.051 1.437 0.228 2.059 0.565 C2 79J 5 79J C3 C3 C 0 1 N N N 20.407 15.120 2.457 -1.139 1.542 1.019 C3 79J 6 79J C4 C4 C 0 1 N N S 21.102 16.466 2.298 -1.546 0.356 0.139 C4 79J 7 79J O4 O4 O 0 1 N N N 20.469 17.398 3.122 -2.807 -0.189 0.610 O4 79J 8 79J C5 C5 C 0 1 N N R 20.967 16.964 0.868 -0.460 -0.722 0.221 C5 79J 9 79J C6 C6 C 0 1 N N R 21.615 15.907 -0.020 0.881 -0.117 -0.203 C6 79J 10 79J C7 C7 C 0 1 N N R 21.404 16.289 -1.499 1.982 -1.171 -0.067 C7 79J 11 79J C8 C8 C 0 1 N N S 21.678 15.126 -2.432 3.339 -0.532 -0.368 C8 79J 12 79J C9 C9 C 0 1 N N N 22.909 14.410 -1.944 4.451 -1.552 -0.111 C9 79J 13 79J O10 O10 O 0 1 N N N 20.110 19.731 0.747 -2.080 -2.774 0.875 O10 79J 14 79J N5 N5 N 0 1 N N N 21.768 18.165 0.714 -0.802 -1.831 -0.674 N5 79J 15 79J C C C 0 1 N N N 21.279 18.256 3.861 -3.928 0.325 0.080 C 79J 16 79J O O O 0 1 N N N 22.461 18.264 3.694 -3.858 1.200 -0.749 O 79J 17 79J CH3 CH3 C 0 1 N N N 20.608 19.142 4.903 -5.274 -0.191 0.520 CH3 79J 18 79J O1B O1A O 0 1 N N N 21.687 12.254 2.717 -0.335 1.745 -1.818 O1B 79J 19 79J O2 O2 O 0 1 N Y N 19.930 12.939 1.308 0.639 3.131 1.417 O2 79J 20 79J O6 O6 O 0 1 N N N 21.161 14.590 0.192 1.184 1.000 0.636 O6 79J 21 79J O7 O7 O 0 1 N N N 20.107 16.742 -1.772 1.984 -1.688 1.266 O7 79J 22 79J O8 O8 O 0 1 N N N 22.002 15.646 -3.710 3.530 0.604 0.478 O8 79J 23 79J O9 O9 O 0 1 N N N 23.893 15.209 -2.490 5.707 -0.995 -0.503 O9 79J 24 79J H111 H1 H 0 0 N N N 21.648 21.652 0.509 -1.251 -4.755 -1.044 H111 79J 25 79J H113 H2 H 0 0 N N N 22.937 20.722 1.346 -2.973 -4.319 -0.925 H113 79J 26 79J H112 H3 H 0 0 N N N 22.778 20.628 -0.440 -1.960 -3.603 -2.201 H112 79J 27 79J H32 H4 H 0 1 N N N 19.323 15.283 2.364 -1.080 1.220 2.059 H32 79J 28 79J H31 H5 H 0 1 N N N 20.635 14.736 3.462 -1.879 2.337 0.925 H31 79J 29 79J H4 H6 H 0 1 N N N 22.167 16.363 2.553 -1.655 0.688 -0.893 H4 79J 30 79J H5 H7 H 0 1 N N N 19.913 17.124 0.596 -0.387 -1.089 1.245 H5 79J 31 79J H6 H8 H 0 1 N N N 22.698 15.941 0.170 0.820 0.213 -1.240 H6 79J 32 79J H7 H9 H 0 1 N N N 22.123 17.086 -1.738 1.798 -1.982 -0.771 H7 79J 33 79J H8 H10 H 0 1 N N N 20.816 14.444 -2.467 3.369 -0.217 -1.411 H8 79J 34 79J H92 H11 H 0 1 N N N 22.960 13.381 -2.329 4.478 -1.800 0.950 H92 79J 35 79J H91 H12 H 0 1 N N N 22.961 14.394 -0.845 4.257 -2.454 -0.691 H91 79J 36 79J HN5 H13 H 0 1 N N N 22.758 18.043 0.642 -0.437 -1.859 -1.572 HN5 79J 37 79J H14 H14 H 0 1 N N N 21.371 19.739 5.424 -5.392 -0.031 1.592 H14 79J 38 79J H15 H15 H 0 1 N N N 19.893 19.815 4.407 -6.060 0.342 -0.015 H15 79J 39 79J H16 H16 H 0 1 N N N 20.075 18.513 5.631 -5.344 -1.257 0.302 H16 79J 40 79J HO1B H17 H 0 0 N N N 22.492 11.850 3.020 -0.382 2.109 -2.713 HO1B 79J 41 79J HO2 H18 H 0 1 N Y N 19.718 12.601 2.170 1.499 3.508 1.187 HO2 79J 42 79J HO7 H19 H 0 1 N Y N 19.900 17.474 -1.203 2.143 -1.020 1.947 HO7 79J 43 79J HO8 H20 H 0 1 N Y N 21.252 16.110 -4.063 3.515 0.397 1.423 HO8 79J 44 79J HO9 H21 H 0 1 N Y N 24.747 14.865 -2.256 6.459 -1.588 -0.368 HO9 79J 45 # # 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 79J O8 C8 SING N N 1 79J O9 C9 SING N N 2 79J C8 C9 SING N N 3 79J C8 C7 SING N N 4 79J O7 C7 SING N N 5 79J C7 C6 SING N N 6 79J C6 O6 SING N N 7 79J C6 C5 SING N N 8 79J O6 C2 SING N N 9 79J C11 C10 SING N N 10 79J C10 N5 SING N N 11 79J C10 O10 DOUB N N 12 79J N5 C5 SING N N 13 79J C5 C4 SING N N 14 79J O2 C2 SING N N 15 79J C2 C1 SING N N 16 79J C2 C3 SING N N 17 79J O1A C1 DOUB N N 18 79J C1 O1B SING N N 19 79J C4 C3 SING N N 20 79J C4 O4 SING N N 21 79J O4 C SING N N 22 79J O C DOUB N N 23 79J C CH3 SING N N 24 79J C11 H111 SING N N 25 79J C11 H113 SING N N 26 79J C11 H112 SING N N 27 79J C3 H32 SING N N 28 79J C3 H31 SING N N 29 79J C4 H4 SING N N 30 79J C5 H5 SING N N 31 79J C6 H6 SING N N 32 79J C7 H7 SING N N 33 79J C8 H8 SING N N 34 79J C9 H92 SING N N 35 79J C9 H91 SING N N 36 79J N5 HN5 SING N N 37 79J CH3 H14 SING N N 38 79J CH3 H15 SING N N 39 79J CH3 H16 SING N N 40 79J O1B HO1B SING N N 41 79J O2 HO2 SING N N 42 79J O7 HO7 SING N N 43 79J O8 HO8 SING N N 44 79J O9 HO9 SING N N 45 # # 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 79J SMILES ACDLabs 12.01 "C(O)(=O)C1(CC(OC(C)=O)C(C(O1)C(C(CO)O)O)NC(=O)C)O" 79J InChI InChI 1.03 "InChI=1S/C13H21NO10/c1-5(16)14-9-8(23-6(2)17)3-13(22,12(20)21)24-11(9)10(19)7(18)4-15/h7-11,15,18-19,22H,3-4H2,1-2H3,(H,14,16)(H,20,21)/t7-,8-,9+,10+,11+,13+/m0/s1" 79J InChIKey InChI 1.03 LVBIMVQYUKOENY-DQBXORCPSA-N 79J SMILES_CANONICAL CACTVS 3.385 "CC(=O)N[C@@H]1[C@H](C[C@@](O)(O[C@H]1[C@H](O)[C@@H](O)CO)C(O)=O)OC(C)=O" 79J SMILES CACTVS 3.385 "CC(=O)N[CH]1[CH](C[C](O)(O[CH]1[CH](O)[CH](O)CO)C(O)=O)OC(C)=O" 79J SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "CC(=O)N[C@@H]1[C@H](C[C@@](O[C@H]1[C@@H]([C@H](CO)O)O)(C(=O)O)O)OC(=O)C" 79J SMILES "OpenEye OEToolkits" 2.0.6 "CC(=O)NC1C(CC(OC1C(C(CO)O)O)(C(=O)O)O)OC(=O)C" # # 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 79J "SYSTEMATIC NAME" ACDLabs 12.01 "4-O-acetyl-5-(acetylamino)-3,5-dideoxy-L-glycero-alpha-D-galacto-non-2-ulopyranosonic acid" 79J "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 ;(2~{R},4~{S},5~{R},6~{R})-5-acetamido-4-acetyloxy-2-oxidanyl-6-[(1~{R},2~{S})-1,2,3-tris(oxidanyl)propyl]oxane-2-carbox ylic 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 79J "CARBOHYDRATE ISOMER" D PDB ? 79J "CARBOHYDRATE RING" pyranose PDB ? 79J "CARBOHYDRATE ANOMER" alpha PDB ? 79J "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 79J "Create component" 2016-09-16 RCSB 79J "Initial release" 2017-03-22 RCSB 79J "Other modification" 2020-07-03 RCSB 79J "Modify name" 2020-07-17 RCSB 79J "Modify synonyms" 2020-07-17 RCSB 79J "Modify internal type" 2020-07-17 RCSB 79J "Modify linking type" 2020-07-17 RCSB 79J "Modify atom id" 2020-07-17 RCSB 79J "Modify component atom id" 2020-07-17 RCSB 79J "Modify leaving atom flag" 2020-07-17 RCSB ##