data_6PZ # _chem_comp.id 6PZ _chem_comp.name "5,7-bisacetamido-3,5,7,9-tetradeoxy-L-glycero-alpha-L-manno-non-2-ulopyranosonic acid" _chem_comp.type "D-saccharide, beta linking" _chem_comp.pdbx_type ATOMS _chem_comp.formula "C13 H22 N2 O8" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ;(2~{S},4~{S},5~{S},6~{S})-5-acetamido-6-[(1~{S},2~{S})-1-acetamido-2-oxidanyl-propyl]-2,4-bis(oxidanyl)oxane-2-carboxyl ic acid; Pseudaminic acid; 5,7-bisacetamido-3,5,7,9-tetradeoxy-L-glycero-alpha-L-manno-non-2-ulosonic acid; 5,7-bisacetamido-3,5,7,9-tetradeoxy-L-glycero-L-manno-non-2-ulosonic acid; 5,7-bisacetamido-3,5,7,9-tetradeoxy-L-glycero-manno-non-2-ulosonic acid ; _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2016-05-19 _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 334.322 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 6PZ _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 5JSE _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 6PZ ;(2~{S},4~{S},5~{S},6~{S})-5-acetamido-6-[(1~{S},2~{S})-1-acetamido-2-oxidanyl-propyl]-2,4-bis(oxidanyl)oxane-2-carboxyl ic acid ; PDB ? 2 6PZ "Pseudaminic acid" PDB ? 3 6PZ "5,7-bisacetamido-3,5,7,9-tetradeoxy-L-glycero-alpha-L-manno-non-2-ulosonic acid" PDB ? 4 6PZ "5,7-bisacetamido-3,5,7,9-tetradeoxy-L-glycero-L-manno-non-2-ulosonic acid" PDB ? 5 6PZ "5,7-bisacetamido-3,5,7,9-tetradeoxy-L-glycero-manno-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 6PZ N1 N1 N 0 1 N N N -31.425 -6.596 -64.837 2.419 -0.486 0.698 N1 6PZ 1 6PZ C7 C7 C 0 1 N N S -30.020 -6.143 -64.669 1.298 -0.931 -0.134 C7 6PZ 2 6PZ C8 C8 C 0 1 N N S -29.624 -6.071 -63.179 1.337 -2.454 -0.270 C8 6PZ 3 6PZ C9 C9 C 0 1 N N N -29.831 -7.375 -62.408 1.373 -3.090 1.121 C9 6PZ 4 6PZ O8 O8 O 0 1 N N N -30.384 -5.018 -62.569 2.504 -2.838 -1.000 O8 6PZ 5 6PZ C6 C6 C 0 1 N N S -29.031 -6.998 -65.484 -0.020 -0.511 0.519 C6 6PZ 6 6PZ O6 O6 O 0 1 N N N -27.708 -6.384 -65.454 -1.113 -0.938 -0.296 O6 6PZ 7 6PZ C5 C5 C 0 1 N N S -29.394 -7.137 -66.963 -0.056 1.013 0.662 C5 6PZ 8 6PZ N5 N2 N 0 1 N N N -29.555 -5.803 -67.605 0.108 1.632 -0.656 N5 6PZ 9 6PZ C4 C4 C 0 1 N N S -28.303 -7.939 -67.681 -1.403 1.430 1.261 C4 6PZ 10 6PZ O4 O4 O 0 1 N N N -28.590 -7.992 -69.086 -1.475 2.856 1.329 O4 6PZ 11 6PZ C3 C3 C 0 1 N N N -26.918 -7.318 -67.459 -2.531 0.903 0.369 C3 6PZ 12 6PZ C2 C2 C 0 1 N N S -26.588 -7.162 -65.970 -2.400 -0.617 0.238 C2 6PZ 13 6PZ C1 C1 C 0 1 N N N -25.386 -6.273 -65.660 -3.471 -1.136 -0.686 C1 6PZ 14 6PZ O1A O1B O 0 1 N N N -24.228 -6.666 -65.897 -3.168 -1.800 -1.649 O1A 6PZ 15 6PZ O1B O1A O 0 1 N N N -25.560 -5.151 -65.172 -4.761 -0.862 -0.438 O1B 6PZ 16 6PZ C10A C10 C 0 0 N N N -32.442 -5.980 -65.316 3.627 -0.271 0.142 C10A 6PZ 17 6PZ O10A O10 O 0 0 N N N -32.398 -4.754 -65.580 3.787 -0.446 -1.047 O10A 6PZ 18 6PZ C11A C11 C 0 0 N N N -33.751 -6.709 -65.490 4.780 0.186 0.998 C11A 6PZ 19 6PZ C10 C12 C 0 1 N N N -30.576 -5.387 -68.264 0.604 2.881 -0.757 C10 6PZ 20 6PZ O10 O12 O 0 1 N N N -31.579 -6.114 -68.454 0.914 3.493 0.243 O10 6PZ 21 6PZ C11 C13 C 0 1 N N N -30.588 -3.984 -68.820 0.772 3.518 -2.112 C11 6PZ 22 6PZ H1 H1 H 0 1 N N N -31.606 -7.529 -64.527 2.290 -0.343 1.649 H1 6PZ 23 6PZ H7 H2 H 0 1 N N N -29.955 -5.119 -65.064 1.376 -0.475 -1.121 H7 6PZ 24 6PZ H8 H3 H 0 1 N N N -28.555 -5.817 -63.130 0.448 -2.794 -0.802 H8 6PZ 25 6PZ H92 H4 H 0 1 N N N -29.525 -7.235 -61.361 0.483 -2.798 1.678 H92 6PZ 26 6PZ H91 H5 H 0 1 N N N -30.893 -7.658 -62.445 1.401 -4.175 1.023 H91 6PZ 27 6PZ H6A H6 H 0 1 N N N -29.224 -8.171 -62.864 2.262 -2.750 1.652 H6A 6PZ 28 6PZ HO8 H7 H 0 1 N Y N -30.156 -4.955 -61.649 2.566 -2.439 -1.879 HO8 6PZ 29 6PZ H6 H8 H 0 1 N N N -28.984 -8.002 -65.036 -0.100 -0.970 1.505 H6 6PZ 30 6PZ H5 H9 H 0 1 N N N -30.342 -7.690 -67.040 0.751 1.337 1.319 H5 6PZ 31 6PZ HN5 H10 H 0 1 N N N -28.790 -5.166 -67.514 -0.141 1.143 -1.456 HN5 6PZ 32 6PZ H4 H11 H 0 1 N N N -28.295 -8.958 -67.267 -1.503 1.010 2.262 H4 6PZ 33 6PZ HO4 H12 H 0 1 N Y N -29.448 -8.377 -69.220 -2.306 3.191 1.693 HO4 6PZ 34 6PZ H32 H13 H 0 1 N N N -26.160 -7.965 -67.924 -3.494 1.148 0.817 H32 6PZ 35 6PZ H31 H14 H 0 1 N N N -26.894 -6.326 -67.933 -2.461 1.361 -0.618 H31 6PZ 36 6PZ O2 O2 O 0 1 N Y N -26.399 -8.137 -65.572 -2.546 -1.220 1.525 O2 6PZ 37 6PZ HO1B H16 H 0 0 N N N -24.719 -4.728 -65.042 -5.412 -1.217 -1.059 HO1B 6PZ 38 6PZ H17 H17 H 0 1 N N N -34.518 -6.006 -65.846 4.448 0.286 2.032 H17 6PZ 39 6PZ H18 H18 H 0 1 N N N -33.625 -7.517 -66.225 5.585 -0.548 0.945 H18 6PZ 40 6PZ H19 H19 H 0 1 N N N -34.064 -7.136 -64.526 5.142 1.149 0.637 H19 6PZ 41 6PZ H111 H20 H 0 0 N N N -31.540 -3.804 -69.341 0.443 2.822 -2.884 H111 6PZ 42 6PZ H113 H21 H 0 0 N N N -30.479 -3.263 -67.997 0.174 4.428 -2.163 H113 6PZ 43 6PZ H112 H22 H 0 0 N N N -29.754 -3.863 -69.527 1.822 3.764 -2.270 H112 6PZ 44 6PZ HO2 H15 H 0 1 N Y N -25.466 -8.245 -65.426 -2.474 -2.185 1.517 HO2 6PZ 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 6PZ O4 C4 SING N N 1 6PZ C11 C10 SING N N 2 6PZ O10 C10 DOUB N N 3 6PZ C10 N5 SING N N 4 6PZ C4 C3 SING N N 5 6PZ C4 C5 SING N N 6 6PZ N5 C5 SING N N 7 6PZ C3 C2 SING N N 8 6PZ C5 C6 SING N N 9 6PZ C2 C1 SING N N 10 6PZ C2 O6 SING N N 11 6PZ O1A C1 DOUB N N 12 6PZ C1 O1B SING N N 13 6PZ O10A C10A DOUB N N 14 6PZ C11A C10A SING N N 15 6PZ C6 O6 SING N N 16 6PZ C6 C7 SING N N 17 6PZ C10A N1 SING N N 18 6PZ N1 C7 SING N N 19 6PZ C7 C8 SING N N 20 6PZ C8 O8 SING N N 21 6PZ C8 C9 SING N N 22 6PZ N1 H1 SING N N 23 6PZ C7 H7 SING N N 24 6PZ C8 H8 SING N N 25 6PZ C9 H92 SING N N 26 6PZ C9 H91 SING N N 27 6PZ C9 H6A SING N N 28 6PZ O8 HO8 SING N N 29 6PZ C6 H6 SING N N 30 6PZ C5 H5 SING N N 31 6PZ N5 HN5 SING N N 32 6PZ C4 H4 SING N N 33 6PZ O4 HO4 SING N N 34 6PZ C3 H32 SING N N 35 6PZ C3 H31 SING N N 36 6PZ C2 O2 SING N N 37 6PZ O1B HO1B SING N N 38 6PZ C11A H17 SING N N 39 6PZ C11A H18 SING N N 40 6PZ C11A H19 SING N N 41 6PZ C11 H111 SING N N 42 6PZ C11 H113 SING N N 43 6PZ C11 H112 SING N N 44 6PZ O2 HO2 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 6PZ InChI InChI 1.03 "InChI=1S/C13H22N2O8/c1-5(16)9(14-6(2)17)11-10(15-7(3)18)8(19)4-13(22,23-11)12(20)21/h5,8-11,16,19,22H,4H2,1-3H3,(H,14,17)(H,15,18)(H,20,21)/t5-,8-,9-,10-,11-,13-/m0/s1" 6PZ InChIKey InChI 1.03 ZJOSXOOPEBJBMC-LJRWBPDUSA-N 6PZ SMILES_CANONICAL CACTVS 3.385 "C[C@H](O)[C@H](NC(C)=O)[C@@H]1O[C@@](O)(C[C@H](O)[C@@H]1NC(C)=O)C(O)=O" 6PZ SMILES CACTVS 3.385 "C[CH](O)[CH](NC(C)=O)[CH]1O[C](O)(C[CH](O)[CH]1NC(C)=O)C(O)=O" 6PZ SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "C[C@@H]([C@@H]([C@H]1[C@H]([C@H](C[C@](O1)(C(=O)O)O)O)NC(=O)C)NC(=O)C)O" 6PZ SMILES "OpenEye OEToolkits" 2.0.6 "CC(C(C1C(C(CC(O1)(C(=O)O)O)O)NC(=O)C)NC(=O)C)O" # _pdbx_chem_comp_identifier.comp_id 6PZ _pdbx_chem_comp_identifier.type "SYSTEMATIC NAME" _pdbx_chem_comp_identifier.program "OpenEye OEToolkits" _pdbx_chem_comp_identifier.program_version 2.0.6 _pdbx_chem_comp_identifier.identifier ;(2~{S},4~{S},5~{S},6~{S})-5-acetamido-6-[(1~{S},2~{S})-1-acetamido-2-oxidanyl-propyl]-2,4-bis(oxidanyl)oxane-2-carboxyl ic 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 6PZ "CARBOHYDRATE ISOMER" D PDB ? 6PZ "CARBOHYDRATE RING" pyranose PDB ? 6PZ "CARBOHYDRATE ANOMER" beta PDB ? 6PZ "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 6PZ "Create component" 2016-05-19 RCSB 6PZ "Initial release" 2017-03-08 RCSB 6PZ "Modify name" 2017-11-15 PDBJ 6PZ "Modify synonyms" 2017-11-16 PDBJ 6PZ "Modify linking type" 2017-11-17 PDBJ 6PZ "Other modification" 2020-07-03 RCSB 6PZ "Modify name" 2020-07-17 RCSB 6PZ "Modify synonyms" 2020-07-17 RCSB 6PZ "Modify linking type" 2020-07-17 RCSB 6PZ "Modify atom id" 2020-07-17 RCSB 6PZ "Modify component atom id" 2020-07-17 RCSB 6PZ "Modify leaving atom flag" 2020-07-17 RCSB ##