data_UDC # _chem_comp.id UDC _chem_comp.name "2-acetamido-3-O-[(2S,3S)-2-carboxy-3,4-dihydroxybutan-2-yl]-2-deoxy-alpha-D-glucopyranose" _chem_comp.type "D-saccharide, alpha linking" _chem_comp.pdbx_type ATOMS _chem_comp.formula "C13 H23 N O10" _chem_comp.mon_nstd_parent_comp_id NDG _chem_comp.pdbx_synonyms ;2-(acetylamino)-3-O-[(2S,3S)-2-carboxy-3,4-dihydroxybutan-2-yl]-2-deoxy-alpha-D-glucopyranose; N-acetyl-3-O-[(2S,3S)-2-carboxy-3,4-dihydroxybutan-2-yl]-alpha-D-glucosamine; 2-acetamido-3-O-[(2S,3S)-2-carboxy-3,4-dihydroxybutan-2-yl]-2-deoxy-alpha-D-glucose; 2-acetamido-3-O-[(2S,3S)-2-carboxy-3,4-dihydroxybutan-2-yl]-2-deoxy-D-glucose; 2-acetamido-3-O-[(2S,3S)-2-carboxy-3,4-dihydroxybutan-2-yl]-2-deoxy-glucose ; _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2007-05-31 _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 353.322 _chem_comp.one_letter_code ? _chem_comp.three_letter_code UDC _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 2Z2C _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 UDC "2-(acetylamino)-3-O-[(2S,3S)-2-carboxy-3,4-dihydroxybutan-2-yl]-2-deoxy-alpha-D-glucopyranose" PDB ? 2 UDC "N-acetyl-3-O-[(2S,3S)-2-carboxy-3,4-dihydroxybutan-2-yl]-alpha-D-glucosamine" PDB ? 3 UDC "2-acetamido-3-O-[(2S,3S)-2-carboxy-3,4-dihydroxybutan-2-yl]-2-deoxy-alpha-D-glucose" PDB ? 4 UDC "2-acetamido-3-O-[(2S,3S)-2-carboxy-3,4-dihydroxybutan-2-yl]-2-deoxy-D-glucose" PDB ? 5 UDC "2-acetamido-3-O-[(2S,3S)-2-carboxy-3,4-dihydroxybutan-2-yl]-2-deoxy-glucose" 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 UDC C1 C1 C 0 1 N N S 4.298 -0.224 -4.483 2.341 -1.515 -0.280 C1 UDC 1 UDC O1 O1 O 0 1 N Y N 5.221 -1.279 -4.590 2.343 -1.247 -1.684 O1 UDC 2 UDC C2 C2 C 0 1 N N R 3.513 -0.407 -3.176 0.932 -1.300 0.278 C2 UDC 3 UDC N2 N2 N 0 1 N N N 4.407 -0.231 -1.984 -0.014 -2.164 -0.433 N2 UDC 4 UDC C3 C3 C 0 1 N N R 2.820 -1.772 -3.160 0.532 0.166 0.085 C3 UDC 5 UDC O3 O3 O 0 1 N N N 2.124 -1.866 -1.927 -0.752 0.393 0.669 O3 UDC 6 UDC C4 C4 C 0 1 N N S 1.909 -1.887 -4.412 1.571 1.061 0.767 C4 UDC 7 UDC O4 O4 O 0 1 N N N 1.296 -3.177 -4.479 1.247 2.433 0.532 O4 UDC 8 UDC C5 C5 C 0 1 N N R 2.766 -1.675 -5.701 2.955 0.755 0.190 C5 UDC 9 UDC O5 O5 O 0 1 N N N 3.365 -0.350 -5.618 3.252 -0.631 0.376 O5 UDC 10 UDC C6 C6 C 0 1 N N N 2.020 -1.761 -7.021 4.007 1.603 0.908 C6 UDC 11 UDC O6 O6 O 0 1 N N N 0.770 -1.167 -6.838 5.281 1.404 0.293 O6 UDC 12 UDC C7 C7 C 0 1 N N N 4.804 0.967 -1.587 -0.192 -3.439 -0.036 C7 UDC 13 UDC O7 O7 O 0 1 N N N 4.501 2.015 -2.141 0.431 -3.872 0.910 O7 UDC 14 UDC C8 C8 C 0 1 N N N 5.682 1.021 -0.327 -1.165 -4.327 -0.768 C8 UDC 15 UDC CBN CBN C 0 1 N N S 2.307 -3.066 -1.070 -1.739 0.851 -0.257 CBN UDC 16 UDC CBO CBO C 0 1 N N N 1.069 -3.172 -0.152 -1.369 2.228 -0.746 CBO UDC 17 UDC OBP OBP O 0 1 N N N 0.849 -2.174 0.568 -1.518 3.289 0.063 OBP UDC 18 UDC OBQ OBQ O 0 1 N N N 0.370 -4.211 -0.207 -0.939 2.377 -1.865 OBQ UDC 19 UDC CBR CBR C 0 1 N N N 2.405 -4.348 -1.918 -1.808 -0.110 -1.446 CBR UDC 20 UDC CBS CBS C 0 1 N N S 3.478 -2.877 -0.065 -3.102 0.904 0.435 CBS UDC 21 UDC OBT OBT O 0 1 N N N 3.728 -4.091 0.454 -4.089 1.362 -0.491 OBT UDC 22 UDC CBU CBU C 0 1 N N N 4.798 -2.565 -0.628 -3.478 -0.494 0.931 CBU UDC 23 UDC OBV OBV O 0 1 N N N 5.559 -3.740 -0.582 -4.694 -0.424 1.678 OBV UDC 24 UDC H1 H1 H 0 1 N N N 4.793 0.758 -4.490 2.647 -2.547 -0.106 H1 UDC 25 UDC HO1 HO1 H 0 1 N Y N 5.842 -1.231 -3.872 3.206 -1.364 -2.105 HO1 UDC 26 UDC H2 H2 H 0 1 N N N 2.733 0.368 -3.140 0.920 -1.543 1.341 H2 UDC 27 UDC HN2 HN2 H 0 1 N N N 4.710 -1.038 -1.478 -0.512 -1.817 -1.190 HN2 UDC 28 UDC H3 H3 H 0 1 N N N 3.589 -2.556 -3.220 0.494 0.396 -0.980 H3 UDC 29 UDC H4 H4 H 0 1 N N N 1.143 -1.099 -4.366 1.572 0.866 1.839 H4 UDC 30 UDC HO4 HO4 H 0 1 N Y N 0.744 -3.226 -5.251 1.879 3.057 0.913 HO4 UDC 31 UDC H5 H5 H 0 1 N N N 3.564 -2.433 -5.704 2.965 0.989 -0.875 H5 UDC 32 UDC H61 H6 H 0 1 N N N 2.579 -1.226 -7.803 3.732 2.655 0.843 H61 UDC 33 UDC H62 H6A H 0 1 N N N 1.896 -2.814 -7.314 4.059 1.306 1.956 H62 UDC 34 UDC HO6 HO6 H 0 1 N Y N 0.278 -1.206 -7.650 5.997 1.912 0.698 HO6 UDC 35 UDC H81 H8 H 0 1 N N N 5.925 2.068 -0.093 -0.648 -4.843 -1.577 H81 UDC 36 UDC H82 H8A H 0 1 N N N 5.138 0.574 0.518 -1.579 -5.061 -0.076 H82 UDC 37 UDC H83 H8B H 0 1 N N N 6.611 0.460 -0.503 -1.971 -3.721 -1.181 H83 UDC 38 UDC HOBP HOBP H 0 0 N N N 0.060 -2.318 1.078 -1.335 4.159 -0.317 HOBP UDC 39 UDC HBR HBR H 0 1 N N N 2.540 -5.216 -1.256 -2.076 -1.106 -1.093 HBR UDC 40 UDC HBRA HBRA H 0 0 N N N 1.482 -4.472 -2.503 -2.561 0.239 -2.152 HBRA UDC 41 UDC HBRB HBRB H 0 0 N N N 3.264 -4.271 -2.601 -0.837 -0.148 -1.939 HBRB UDC 42 UDC HBS HBS H 0 1 N N N 3.194 -2.137 0.698 -3.053 1.589 1.282 HBS UDC 43 UDC HOBT HOBT H 0 0 N N N 4.441 -4.028 1.079 -4.188 0.800 -1.271 HOBT UDC 44 UDC HBU HBU H 0 1 N N N 4.693 -2.225 -1.669 -3.614 -1.158 0.077 HBU UDC 45 UDC HBUA HBUA H 0 0 N N N 5.284 -1.778 -0.033 -2.682 -0.880 1.567 HBUA UDC 46 UDC HOBV HOBV H 0 0 N N N 6.423 -3.573 -0.940 -4.993 -1.276 2.024 HOBV UDC 47 # # 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 UDC O5 C1 SING N N 1 UDC O1 C1 SING N N 2 UDC C1 C2 SING N N 3 UDC C1 H1 SING N N 4 UDC O1 HO1 SING N N 5 UDC C2 C3 SING N N 6 UDC C2 N2 SING N N 7 UDC C2 H2 SING N N 8 UDC N2 C7 SING N N 9 UDC N2 HN2 SING N N 10 UDC C4 C3 SING N N 11 UDC C3 O3 SING N N 12 UDC C3 H3 SING N N 13 UDC O3 CBN SING N N 14 UDC C5 C4 SING N N 15 UDC O4 C4 SING N N 16 UDC C4 H4 SING N N 17 UDC O4 HO4 SING N N 18 UDC C6 C5 SING N N 19 UDC C5 O5 SING N N 20 UDC C5 H5 SING N N 21 UDC C6 O6 SING N N 22 UDC C6 H61 SING N N 23 UDC C6 H62 SING N N 24 UDC O6 HO6 SING N N 25 UDC O7 C7 DOUB N N 26 UDC C7 C8 SING N N 27 UDC C8 H81 SING N N 28 UDC C8 H82 SING N N 29 UDC C8 H83 SING N N 30 UDC CBR CBN SING N N 31 UDC CBN CBO SING N N 32 UDC CBN CBS SING N N 33 UDC OBQ CBO DOUB N N 34 UDC CBO OBP SING N N 35 UDC OBP HOBP SING N N 36 UDC CBR HBR SING N N 37 UDC CBR HBRA SING N N 38 UDC CBR HBRB SING N N 39 UDC CBU CBS SING N N 40 UDC CBS OBT SING N N 41 UDC CBS HBS SING N N 42 UDC OBT HOBT SING N N 43 UDC CBU OBV SING N N 44 UDC CBU HBU SING N N 45 UDC CBU HBUA SING N N 46 UDC OBV HOBV SING N N 47 # # 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 UDC SMILES ACDLabs 12.01 "O=C(O)C(OC1C(O)C(OC(O)C1NC(=O)C)CO)(C)C(O)CO" UDC InChI InChI 1.03 "InChI=1S/C13H23NO10/c1-5(17)14-8-10(9(19)6(3-15)23-11(8)20)24-13(2,12(21)22)7(18)4-16/h6-11,15-16,18-20H,3-4H2,1-2H3,(H,14,17)(H,21,22)/t6-,7+,8-,9-,10-,11+,13+/m1/s1" UDC InChIKey InChI 1.03 NSPVGDAWQINIKU-TXJFNNIZSA-N UDC SMILES_CANONICAL CACTVS 3.370 "CC(=O)N[C@H]1[C@@H](O)O[C@H](CO)[C@@H](O)[C@@H]1O[C@@](C)([C@@H](O)CO)C(O)=O" UDC SMILES CACTVS 3.370 "CC(=O)N[CH]1[CH](O)O[CH](CO)[CH](O)[CH]1O[C](C)([CH](O)CO)C(O)=O" UDC SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@@H]1O)CO)O)O[C@@](C)([C@H](CO)O)C(=O)O" UDC SMILES "OpenEye OEToolkits" 1.7.6 "CC(=O)NC1C(C(C(OC1O)CO)O)OC(C)(C(CO)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 UDC "SYSTEMATIC NAME" ACDLabs 12.01 "2-(acetylamino)-3-O-[(2S,3S)-2-carboxy-3,4-dihydroxybutan-2-yl]-2-deoxy-alpha-D-glucopyranose" UDC "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 ;(2S,3S)-2-[(2R,3S,4R,5R,6S)-5-acetamido-2-(hydroxymethyl)-3,6-bis(oxidanyl)oxan-4-yl]oxy-2-methyl-3,4-bis(oxidanyl)buta noic acid ; # _pdbx_chem_comp_related.comp_id UDC _pdbx_chem_comp_related.related_comp_id NDG _pdbx_chem_comp_related.relationship_type "Carbohydrate core" _pdbx_chem_comp_related.details ? # # loop_ _pdbx_chem_comp_atom_related.ordinal _pdbx_chem_comp_atom_related.comp_id _pdbx_chem_comp_atom_related.atom_id _pdbx_chem_comp_atom_related.related_comp_id _pdbx_chem_comp_atom_related.related_atom_id _pdbx_chem_comp_atom_related.related_type 1 UDC C1 NDG C1 "Carbohydrate core" 2 UDC C2 NDG C2 "Carbohydrate core" 3 UDC C3 NDG C3 "Carbohydrate core" 4 UDC C4 NDG C4 "Carbohydrate core" 5 UDC C5 NDG C5 "Carbohydrate core" 6 UDC C6 NDG C6 "Carbohydrate core" 7 UDC C7 NDG C7 "Carbohydrate core" 8 UDC C8 NDG C8 "Carbohydrate core" 9 UDC N2 NDG N2 "Carbohydrate core" 10 UDC O1 NDG O1 "Carbohydrate core" 11 UDC O3 NDG O3 "Carbohydrate core" 12 UDC O4 NDG O4 "Carbohydrate core" 13 UDC O5 NDG O5 "Carbohydrate core" 14 UDC O6 NDG O6 "Carbohydrate core" 15 UDC O7 NDG O7 "Carbohydrate core" 16 UDC H1 NDG H1 "Carbohydrate core" 17 UDC H2 NDG H2 "Carbohydrate core" 18 UDC H3 NDG H3 "Carbohydrate core" 19 UDC H4 NDG H4 "Carbohydrate core" 20 UDC H5 NDG H5 "Carbohydrate core" 21 UDC H61 NDG H61 "Carbohydrate core" 22 UDC H62 NDG H62 "Carbohydrate core" 23 UDC H81 NDG H81 "Carbohydrate core" 24 UDC H82 NDG H82 "Carbohydrate core" 25 UDC H83 NDG H83 "Carbohydrate core" 26 UDC HN2 NDG HN2 "Carbohydrate core" 27 UDC HO1 NDG HO1 "Carbohydrate core" 28 UDC HO4 NDG HO4 "Carbohydrate core" 29 UDC HO6 NDG HO6 "Carbohydrate core" # # 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 UDC "CARBOHYDRATE ISOMER" D PDB ? UDC "CARBOHYDRATE RING" pyranose PDB ? UDC "CARBOHYDRATE ANOMER" alpha PDB ? UDC "CARBOHYDRATE PRIMARY CARBONYL GROUP" aldose 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 UDC "Create component" 2007-05-31 RCSB UDC "Modify descriptor" 2011-06-04 RCSB UDC "Other modification" 2013-01-08 RCSB UDC "Other modification" 2020-07-03 RCSB UDC "Modify parent residue" 2020-07-17 RCSB UDC "Modify name" 2020-07-17 RCSB UDC "Modify synonyms" 2020-07-17 RCSB UDC "Modify linking type" 2020-07-17 RCSB UDC "Modify atom id" 2020-07-17 RCSB UDC "Modify component atom id" 2020-07-17 RCSB UDC "Modify leaving atom flag" 2020-07-17 RCSB ##