data_DJB # _chem_comp.id DJB _chem_comp.name "3-O-acetyl-2-acetamido-2-deoxy-alpha-D-galactopyranuronic acid" _chem_comp.type "D-saccharide, alpha linking" _chem_comp.pdbx_type ATOMS _chem_comp.formula "C10 H15 N O8" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ;alpha-D-2-N-acetyl-3-O-acetylgalactosaminuronic acid; 3-O-acetyl-2-acetamido-2-deoxy-alpha-D-galacturonic acid; 3-O-acetyl-2-acetamido-2-deoxy-D-galacturonic acid; 3-O-acetyl-2-acetamido-2-deoxy-galacturonic acid ; _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2018-01-18 _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 277.228 _chem_comp.one_letter_code ? _chem_comp.three_letter_code DJB _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 6FI2 _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site EBI # # 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 DJB "alpha-D-2-N-acetyl-3-O-acetylgalactosaminuronic acid" PDB ? 2 DJB "3-O-acetyl-2-acetamido-2-deoxy-alpha-D-galacturonic acid" PDB ? 3 DJB "3-O-acetyl-2-acetamido-2-deoxy-D-galacturonic acid" PDB ? 4 DJB "3-O-acetyl-2-acetamido-2-deoxy-galacturonic 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 DJB C11 C11 C 0 1 N N N -10.277 33.221 31.405 4.575 -1.497 0.163 C11 DJB 1 DJB C10 C10 C 0 1 N N N -9.194 33.304 32.490 3.147 -1.468 -0.320 C10 DJB 2 DJB O10 O10 O 0 1 N N N -8.044 33.638 32.196 2.811 -2.158 -1.259 O10 DJB 3 DJB N2 N2 N 0 1 N N N -9.565 32.992 33.743 2.245 -0.675 0.291 N2 DJB 4 DJB C2 C2 C 0 1 N N R -8.557 33.024 34.830 0.858 -0.647 -0.178 C2 DJB 5 DJB C13 C13 C 0 1 N N N -10.250 29.482 36.866 1.631 4.133 -0.470 C13 DJB 6 DJB C12 C12 C 0 1 N N N -9.447 29.522 35.569 0.932 2.959 0.166 C12 DJB 7 DJB O12 O12 O 0 1 N N N -9.420 28.502 34.859 0.397 3.085 1.242 O12 DJB 8 DJB C3 C3 C 0 1 N N R -8.842 31.917 35.837 0.213 0.687 0.209 C3 DJB 9 DJB O3 O3 O 0 1 N N N -8.721 30.662 35.122 0.904 1.773 -0.463 O3 DJB 10 DJB C4 C4 C 0 1 N N R -7.799 31.977 36.947 -1.258 0.674 -0.218 C4 DJB 11 DJB O4 O4 O 0 1 N N N -6.467 31.671 36.400 -1.342 0.560 -1.640 O4 DJB 12 DJB C5 C5 C 0 1 N N S -7.881 33.381 37.611 -1.960 -0.521 0.433 C5 DJB 13 DJB C6 C6 C 0 1 N N N -6.899 33.496 38.800 -3.393 -0.575 -0.029 C6 DJB 14 DJB O6A O6B O 0 1 N N N -6.090 34.457 38.859 -3.778 -1.505 -0.696 O6A DJB 15 DJB O6B O6A O 0 1 N N N -6.927 32.647 39.723 -4.242 0.411 0.302 O6B DJB 16 DJB O5 O5 O 0 1 N N N -7.574 34.410 36.625 -1.292 -1.727 0.057 O5 DJB 17 DJB C1 C1 C 0 1 N N S -8.499 34.426 35.505 0.074 -1.791 0.472 C1 DJB 18 DJB O1 O1 O 0 1 N Y N -9.789 34.830 35.940 0.147 -1.671 1.894 O1 DJB 19 DJB H1A H1 H 0 1 N N N -9.843 33.494 30.432 4.685 -2.268 0.925 H1A DJB 20 DJB H2A H2 H 0 1 N N N -10.670 32.195 31.357 5.237 -1.716 -0.674 H2A DJB 21 DJB H3A H3 H 0 1 N N N -11.095 33.915 31.649 4.834 -0.527 0.587 H3A DJB 22 DJB H4A H4 H 0 1 N N N -10.512 32.740 33.941 2.514 -0.123 1.042 H4A DJB 23 DJB H2 H5 H 0 1 N N N -7.568 32.830 34.389 0.837 -0.762 -1.262 H2 DJB 24 DJB H6 H6 H 0 1 N N N -10.712 28.491 36.981 1.549 5.002 0.183 H6 DJB 25 DJB H7 H7 H 0 1 N N N -9.581 29.675 37.717 2.683 3.891 -0.623 H7 DJB 26 DJB H8 H8 H 0 1 N N N -11.035 30.251 36.835 1.166 4.355 -1.431 H8 DJB 27 DJB H3 H9 H 0 1 N N N -9.851 32.039 36.259 0.278 0.824 1.288 H3 DJB 28 DJB H4 H10 H 0 1 N N N -8.057 31.225 37.707 -1.739 1.598 0.103 H4 DJB 29 DJB HO4 H11 H 0 1 N Y N -5.822 31.710 37.096 -2.247 0.545 -1.981 HO4 DJB 30 DJB H5 H12 H 0 1 N N N -8.904 33.526 37.989 -1.931 -0.412 1.518 H5 DJB 31 DJB HO6B H13 H 0 0 N N N -6.282 32.874 40.382 -5.152 0.332 -0.017 HO6B DJB 32 DJB H1 H14 H 0 1 N N N -8.131 35.139 34.753 0.503 -2.745 0.165 H1 DJB 33 DJB HO1 H15 H 0 1 N Y N -9.732 35.686 36.348 -0.328 -2.364 2.372 HO1 DJB 34 # # 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 DJB C11 C10 SING N N 1 DJB O10 C10 DOUB N N 2 DJB C10 N2 SING N N 3 DJB N2 C2 SING N N 4 DJB C2 C1 SING N N 5 DJB C2 C3 SING N N 6 DJB O12 C12 DOUB N N 7 DJB O3 C12 SING N N 8 DJB O3 C3 SING N N 9 DJB C1 O1 SING N N 10 DJB C1 O5 SING N N 11 DJB C12 C13 SING N N 12 DJB C3 C4 SING N N 13 DJB O4 C4 SING N N 14 DJB O5 C5 SING N N 15 DJB C4 C5 SING N N 16 DJB C5 C6 SING N N 17 DJB C6 O6A DOUB N N 18 DJB C6 O6B SING N N 19 DJB C11 H1A SING N N 20 DJB C11 H2A SING N N 21 DJB C11 H3A SING N N 22 DJB N2 H4A SING N N 23 DJB C2 H2 SING N N 24 DJB C13 H6 SING N N 25 DJB C13 H7 SING N N 26 DJB C13 H8 SING N N 27 DJB C3 H3 SING N N 28 DJB C4 H4 SING N N 29 DJB O4 HO4 SING N N 30 DJB C5 H5 SING N N 31 DJB O6B HO6B SING N N 32 DJB C1 H1 SING N N 33 DJB O1 HO1 SING N N 34 # # 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 DJB InChI InChI 1.03 "InChI=1S/C10H15NO8/c1-3(12)11-5-7(18-4(2)13)6(14)8(9(15)16)19-10(5)17/h5-8,10,14,17H,1-2H3,(H,11,12)(H,15,16)/t5-,6-,7-,8+,10+/m1/s1" DJB InChIKey InChI 1.03 ZCWUGSBUHDVNCR-BGJNVIQHSA-N DJB SMILES_CANONICAL CACTVS 3.385 "CC(=O)N[C@H]1[C@@H](O)O[C@@H]([C@H](O)[C@@H]1OC(C)=O)C(O)=O" DJB SMILES CACTVS 3.385 "CC(=O)N[CH]1[CH](O)O[CH]([CH](O)[CH]1OC(C)=O)C(O)=O" DJB SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "CC(=O)N[C@@H]1[C@H]([C@H]([C@H](O[C@@H]1O)C(=O)O)O)OC(=O)C" DJB SMILES "OpenEye OEToolkits" 2.0.6 "CC(=O)NC1C(C(C(OC1O)C(=O)O)O)OC(=O)C" # _pdbx_chem_comp_identifier.comp_id DJB _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},3~{R},4~{R},5~{R},6~{S})-5-acetamido-4-acetyloxy-3,6-bis(oxidanyl)oxane-2-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 DJB "CARBOHYDRATE ISOMER" D PDB ? DJB "CARBOHYDRATE RING" pyranose PDB ? DJB "CARBOHYDRATE ANOMER" alpha PDB ? DJB "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 DJB "Create component" 2018-01-18 EBI DJB "Initial release" 2018-05-02 RCSB DJB "Other modification" 2020-07-03 RCSB DJB "Modify name" 2020-07-17 RCSB DJB "Modify synonyms" 2020-07-17 RCSB DJB "Modify internal type" 2020-07-17 RCSB DJB "Modify linking type" 2020-07-17 RCSB DJB "Modify atom id" 2020-07-17 RCSB DJB "Modify component atom id" 2020-07-17 RCSB DJB "Modify leaving atom flag" 2020-07-17 RCSB ##