data_6UD # _chem_comp.id 6UD _chem_comp.name "5-acetamido-2,6-anhydro-3,5,9-trideoxy-9-triazan-1-yl-D-glycero-D-galacto-non-2-enonic acid" _chem_comp.type D-saccharide _chem_comp.pdbx_type ATOMS _chem_comp.formula "C11 H20 N4 O7" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ;(2~{R},3~{R},4~{S})-3-acetamido-2-[(1~{R},2~{R})-3-(2-azanylhydrazinyl)-1,2-bis(oxidanyl)propyl]-4-oxidanyl-3,4-dihydro -2~{H}-pyran-6-carboxylic acid ; _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2016-06-27 _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 320.299 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 6UD _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 5KKY _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site RCSB # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id 6UD _pdbx_chem_comp_synonyms.name ;(2~{R},3~{R},4~{S})-3-acetamido-2-[(1~{R},2~{R})-3-(2-azanylhydrazinyl)-1,2-bis(oxidanyl)propyl]-4-oxidanyl-3,4-dihydro -2~{H}-pyran-6-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 6UD C1 C1 C 0 1 N N N -25.136 4.245 -63.088 1.613 3.460 -0.155 C1 6UD 1 6UD C2 C2 C 0 1 N N N -24.090 4.966 -62.491 1.621 2.001 0.054 C2 6UD 2 6UD C3 C3 C 0 1 N N N -23.337 5.911 -63.194 2.761 1.417 0.391 C3 6UD 3 6UD C4 C4 C 0 1 N N S -22.345 6.640 -62.512 2.864 -0.065 0.634 C4 6UD 4 6UD C5 C5 C 0 1 N N R -21.813 5.883 -61.310 1.649 -0.768 0.020 C5 6UD 5 6UD C6 C6 C 0 1 N N R -23.007 5.560 -60.452 0.387 -0.001 0.440 C6 6UD 6 6UD C7 C7 C 0 1 N N R -22.578 4.872 -59.158 -0.854 -0.714 -0.101 C7 6UD 7 6UD C8 C8 C 0 1 N N R -23.806 4.312 -58.410 -2.098 0.119 0.213 C8 6UD 8 6UD C9 C9 C 0 1 N N N -23.373 3.466 -57.196 -3.339 -0.594 -0.328 C9 6UD 9 6UD C10 C10 C 0 1 N N N -19.762 6.328 -59.988 2.280 -3.118 -0.099 C10 6UD 10 6UD C11 C11 C 0 1 N N N -18.889 7.420 -59.351 2.204 -4.536 0.407 C11 6UD 11 6UD N5 N5 N 0 1 N N N -20.876 6.774 -60.602 1.575 -2.146 0.512 N5 6UD 12 6UD O1A O1A O 0 1 N N N -25.816 3.429 -62.417 2.639 4.098 -0.022 O1A 6UD 13 6UD O1B O1B O 0 1 N N N -25.417 4.432 -64.289 0.470 4.085 -0.499 O1B 6UD 14 6UD O4 O4 O 0 1 N N N -21.264 7.022 -63.352 4.059 -0.564 0.030 O4 6UD 15 6UD O6 O6 O 0 1 N N N -23.855 4.670 -61.174 0.460 1.320 -0.103 O6 6UD 16 6UD O7 O7 O 0 1 N N N -21.663 3.817 -59.507 -0.732 -0.876 -1.515 O7 6UD 17 6UD O8 O8 O 0 1 N N N -24.653 5.382 -57.981 -2.219 0.281 1.627 O8 6UD 18 6UD O10 O10 O 0 1 N N N -19.428 5.140 -59.934 2.976 -2.852 -1.056 O10 6UD 19 6UD N1 N1 N 0 1 N N N -24.518 2.726 -56.628 -4.518 0.260 -0.134 N1 6UD 20 6UD N2 N2 N 0 1 N N N -24.569 1.518 -57.070 -5.719 -0.387 -0.637 N2 6UD 21 6UD N3 N3 N 0 1 N N N -25.736 1.159 -57.389 -6.741 -0.462 0.394 N3 6UD 22 6UD H3 H3 H 0 1 N N N -23.514 6.079 -64.246 3.648 2.025 0.495 H3 6UD 23 6UD H2 H2 H 0 1 N N N -22.808 7.559 -62.124 2.892 -0.256 1.706 H2 6UD 24 6UD H5 H5 H 0 1 N N N -21.310 4.960 -61.632 1.735 -0.770 -1.066 H5 6UD 25 6UD H6 H6 H 0 1 N N N -23.542 6.489 -60.206 0.335 0.054 1.527 H6 6UD 26 6UD H7 H7 H 0 1 N N N -22.077 5.608 -58.512 -0.944 -1.693 0.370 H7 6UD 27 6UD H8 H8 H 0 1 N N N -24.359 3.659 -59.102 -2.008 1.098 -0.259 H8 6UD 28 6UD H91 H91 H 0 1 N N N -22.603 2.748 -57.515 -3.208 -0.797 -1.391 H91 6UD 29 6UD H92 H92 H 0 1 N N N -22.957 4.131 -56.425 -3.479 -1.534 0.207 H92 6UD 30 6UD H9 H9 H 0 1 N N N -18.003 6.959 -58.890 2.980 -4.696 1.156 H9 6UD 31 6UD H10 H10 H 0 1 N N N -18.570 8.133 -60.126 1.226 -4.710 0.854 H10 6UD 32 6UD H11 H11 H 0 1 N N N -19.469 7.950 -58.581 2.353 -5.226 -0.424 H11 6UD 33 6UD HN5 HN5 H 0 1 N N N -21.076 7.753 -60.576 1.018 -2.359 1.278 HN5 6UD 34 6UD HO4 HO4 H 0 1 N N N -20.625 7.509 -62.845 4.870 -0.162 0.370 HO4 6UD 35 6UD HO7 HO7 H 0 1 N N N -20.806 4.187 -59.686 -0.648 -0.043 -2.000 HO7 6UD 36 6UD HO8 HO8 H 0 1 N N N -25.405 5.027 -57.522 -2.304 -0.551 2.112 HO8 6UD 37 6UD H17 H17 H 0 1 N N N -24.428 2.704 -55.632 -4.624 0.515 0.836 H17 6UD 38 6UD H18 H18 H 0 1 N N N -24.230 0.903 -56.358 -5.509 -1.303 -1.005 H18 6UD 39 6UD H19 H19 H 0 1 N N N -25.716 0.217 -57.724 -6.951 0.454 0.762 H19 6UD 40 6UD H20 H20 H 0 1 N N N -26.332 1.215 -56.588 -7.575 -0.911 0.045 H20 6UD 41 6UD HO1B HO1B H 0 0 N N N -26.158 3.888 -64.530 0.515 5.043 -0.625 HO1B 6UD 42 # # 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 6UD O1B C1 SING N N 1 6UD O4 C4 SING N N 2 6UD C3 C4 SING N N 3 6UD C3 C2 DOUB N N 4 6UD C1 C2 SING N N 5 6UD C1 O1A DOUB N N 6 6UD C4 C5 SING N N 7 6UD C2 O6 SING N N 8 6UD C5 N5 SING N N 9 6UD C5 C6 SING N N 10 6UD O6 C6 SING N N 11 6UD N5 C10 SING N N 12 6UD C6 C7 SING N N 13 6UD C10 O10 DOUB N N 14 6UD C10 C11 SING N N 15 6UD O7 C7 SING N N 16 6UD C7 C8 SING N N 17 6UD C8 O8 SING N N 18 6UD C8 C9 SING N N 19 6UD N3 N2 SING N N 20 6UD C9 N1 SING N N 21 6UD N2 N1 SING N N 22 6UD C3 H3 SING N N 23 6UD C4 H2 SING N N 24 6UD C5 H5 SING N N 25 6UD C6 H6 SING N N 26 6UD C7 H7 SING N N 27 6UD C8 H8 SING N N 28 6UD C9 H91 SING N N 29 6UD C9 H92 SING N N 30 6UD C11 H9 SING N N 31 6UD C11 H10 SING N N 32 6UD C11 H11 SING N N 33 6UD N5 HN5 SING N N 34 6UD O4 HO4 SING N N 35 6UD O7 HO7 SING N N 36 6UD O8 HO8 SING N N 37 6UD N1 H17 SING N N 38 6UD N2 H18 SING N N 39 6UD N3 H19 SING N N 40 6UD N3 H20 SING N N 41 6UD O1B HO1B SING N N 42 # # 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 6UD SMILES ACDLabs 12.01 "C(C=1OC(C(C(C=1)O)NC(=O)C)C(C(O)CNNN)O)(=O)O" 6UD InChI InChI 1.03 "InChI=1S/C11H20N4O7/c1-4(16)14-8-5(17)2-7(11(20)21)22-10(8)9(19)6(18)3-13-15-12/h2,5-6,8-10,13,15,17-19H,3,12H2,1H3,(H,14,16)(H,20,21)/t5-,6+,8+,9+,10+/m0/s1" 6UD InChIKey InChI 1.03 FQISBZMFUOAQIB-UFGQHTETSA-N 6UD SMILES_CANONICAL CACTVS 3.385 "CC(=O)N[C@@H]1[C@@H](O)C=C(O[C@H]1[C@H](O)[C@H](O)CNNN)C(O)=O" 6UD SMILES CACTVS 3.385 "CC(=O)N[CH]1[CH](O)C=C(O[CH]1[CH](O)[CH](O)CNNN)C(O)=O" 6UD SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CC(=O)N[C@@H]1[C@H](C=C(O[C@H]1[C@@H]([C@@H](CNNN)O)O)C(=O)O)O" 6UD SMILES "OpenEye OEToolkits" 2.0.7 "CC(=O)NC1C(C=C(OC1C(C(CNNN)O)O)C(=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 6UD "SYSTEMATIC NAME" ACDLabs 12.01 "5-(acetylamino)-2,6-anhydro-3,5,9-trideoxy-9-triazan-1-yl-D-glycero-D-galacto-non-2-enonic acid" 6UD "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 ;(2~{R},3~{R},4~{S})-3-acetamido-2-[(1~{R},2~{R})-3-(2-azanylhydrazinyl)-1,2-bis(oxidanyl)propyl]-4-oxidanyl-3,4-dihydro -2~{H}-pyran-6-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 6UD "CARBOHYDRATE ISOMER" D PDB ? 6UD "CARBOHYDRATE RING" dihydropyran PDB ? 6UD "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 6UD "Create component" 2016-06-27 RCSB 6UD "Initial release" 2017-06-28 RCSB 6UD "Other modification" 2020-04-11 RCSB 6UD "Other modification" 2020-07-03 RCSB 6UD "Modify name" 2020-07-17 RCSB 6UD "Modify synonyms" 2020-07-17 RCSB ##