data_MJJ # _chem_comp.id MJJ _chem_comp.name "methyl 9-O-acetyl-5-acetamido-3,5-dideoxy-D-glycero-alpha-D-galacto-non-2-ulopyranosidonic acid" _chem_comp.type D-saccharide _chem_comp.pdbx_type ATOMS _chem_comp.formula "C14 H23 N O10" _chem_comp.mon_nstd_parent_comp_id SIA _chem_comp.pdbx_synonyms ;methyl 9-O-acetyl-5-(acetylamino)-3,5-dideoxy-D-glycero-alpha-D-galacto-non-2-ulopyranosidonic acid; methyl 9-O-acetyl-5-acetamido-3,5-dideoxy-D-glycero-alpha-D-galacto-non-2-ulosidonic acid; methyl 9-O-acetyl-5-acetamido-3,5-dideoxy-D-glycero-D-galacto-non-2-ulosidonic acid; methyl 9-O-acetyl-5-acetamido-3,5-dideoxy-D-glycero-galacto-non-2-ulosidonic acid ; _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2019-04-08 _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 365.333 _chem_comp.one_letter_code ? _chem_comp.three_letter_code MJJ _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 6NZK _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 MJJ "methyl 9-O-acetyl-5-(acetylamino)-3,5-dideoxy-D-glycero-alpha-D-galacto-non-2-ulopyranosidonic acid" PDB ? 2 MJJ "methyl 9-O-acetyl-5-acetamido-3,5-dideoxy-D-glycero-alpha-D-galacto-non-2-ulosidonic acid" PDB ? 3 MJJ "methyl 9-O-acetyl-5-acetamido-3,5-dideoxy-D-glycero-D-galacto-non-2-ulosidonic acid" PDB ? 4 MJJ "methyl 9-O-acetyl-5-acetamido-3,5-dideoxy-D-glycero-galacto-non-2-ulosidonic 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 MJJ O4 O4 O 0 1 N N N 242.327 154.325 220.035 4.090 -0.878 -0.421 O4 MJJ 1 MJJ C4 C4 C 0 1 N N S 242.838 153.522 221.076 2.973 -0.116 0.041 C4 MJJ 2 MJJ C5 C5 C 0 1 N N R 243.929 154.290 221.947 1.681 -0.900 -0.206 C5 MJJ 3 MJJ N5 N5 N 0 1 N N N 243.345 155.509 222.497 1.701 -2.137 0.578 N5 MJJ 4 MJJ C10 C10 C 0 1 N N N 243.588 156.803 222.024 2.308 -3.236 0.087 C10 MJJ 5 MJJ O10 O10 O 0 1 N N N 244.374 157.021 221.084 2.837 -3.200 -1.004 O10 MJJ 6 MJJ C11 C11 C 0 1 N N N 242.881 157.929 222.703 2.329 -4.509 0.893 C11 MJJ 7 MJJ C3 C3 C 0 1 N N N 243.422 152.213 220.476 2.907 1.211 -0.721 C3 MJJ 8 MJJ C2 C2 C 0 1 N N R 243.955 151.306 221.628 1.663 1.985 -0.276 C2 MJJ 9 MJJ O2 O2 O 0 1 N N N 244.732 150.269 220.999 1.564 3.199 -1.024 O2 MJJ 10 MJJ CM2 CM2 C 0 1 N N N 245.460 149.286 221.773 1.345 3.003 -2.422 CM2 MJJ 11 MJJ C1 C1 C 0 1 N N N 242.819 150.691 222.520 1.771 2.307 1.192 C1 MJJ 12 MJJ O1A O1 O 0 1 N N N 241.546 150.625 222.125 1.689 3.452 1.568 O1A MJJ 13 MJJ O1B O3 O 0 1 N N N 242.892 150.202 223.637 1.959 1.321 2.084 O1B MJJ 14 MJJ O6 O6 O 0 1 N N N 244.917 152.062 222.389 0.500 1.188 -0.505 O6 MJJ 15 MJJ C6 C6 C 0 1 N N R 244.446 153.287 223.052 0.485 -0.044 0.220 C6 MJJ 16 MJJ C7 C7 C 0 1 N N R 245.670 153.756 223.904 -0.813 -0.796 -0.080 C7 MJJ 17 MJJ O7 O7 O 0 1 N N N 246.801 154.008 223.075 -0.841 -1.168 -1.459 O7 MJJ 18 MJJ C8 C8 C 0 1 N N R 245.993 152.674 225.017 -2.009 0.107 0.229 C8 MJJ 19 MJJ O8 O8 O 0 1 N N N 244.850 152.376 225.821 -1.982 0.478 1.609 O8 MJJ 20 MJJ C9 C9 C 0 1 N N N 247.157 153.072 225.933 -3.307 -0.646 -0.071 C9 MJJ 21 MJJ O9 O9 O 0 1 N N N 246.691 154.241 226.647 -4.438 0.248 0.109 O9 MJJ 22 MJJ CA9 CA9 C 0 1 N N N 247.412 154.819 227.665 -5.659 -0.261 -0.116 CA9 MJJ 23 MJJ OA9 OA9 O 0 1 N N N 248.507 154.362 228.019 -5.780 -1.415 -0.452 OA9 MJJ 24 MJJ CM9 CM9 C 0 1 N N N 246.699 155.990 228.180 -6.879 0.607 0.051 CM9 MJJ 25 MJJ HO4 H1 H 0 1 N Y N 241.969 155.126 220.399 4.944 -0.440 -0.296 HO4 MJJ 26 MJJ H4 H2 H 0 1 N N N 242.020 153.240 221.756 3.082 0.080 1.108 H4 MJJ 27 MJJ H5 H3 H 0 1 N N N 244.774 154.544 221.290 1.598 -1.141 -1.266 H5 MJJ 28 MJJ HN5 H4 H 0 1 N N N 242.722 155.412 223.273 1.278 -2.166 1.450 HN5 MJJ 29 MJJ H111 H5 H 0 0 N N N 243.177 158.881 222.239 1.306 -4.835 1.083 H111 MJJ 30 MJJ H113 H6 H 0 0 N N N 241.794 157.794 222.601 2.860 -5.282 0.338 H113 MJJ 31 MJJ H112 H7 H 0 0 N N N 243.151 157.941 223.769 2.835 -4.330 1.842 H112 MJJ 32 MJJ H32 H8 H 0 1 N N N 242.634 151.679 219.924 3.799 1.800 -0.507 H32 MJJ 33 MJJ H31 H9 H 0 1 N N N 244.247 152.459 219.792 2.848 1.013 -1.792 H31 MJJ 34 MJJ H10 H10 H 0 1 N N N 245.980 148.595 221.093 2.218 2.522 -2.863 H10 MJJ 35 MJJ H11 H11 H 0 1 N N N 246.197 149.795 222.412 0.470 2.371 -2.568 H11 MJJ 36 MJJ H12 H12 H 0 1 N N N 244.757 148.721 222.403 1.181 3.968 -2.903 H12 MJJ 37 MJJ HO1B H13 H 0 0 N N N 242.030 149.912 223.913 2.022 1.576 3.014 HO1B MJJ 38 MJJ H6 H14 H 0 1 N N N 243.612 153.052 223.730 0.547 0.162 1.288 H6 MJJ 39 MJJ H7 H15 H 0 1 N N N 245.381 154.683 224.421 -0.865 -1.692 0.539 H7 MJJ 40 MJJ HO7 H16 H 0 1 N Y N 247.531 154.291 223.612 -0.798 -0.419 -2.069 HO7 MJJ 41 MJJ H8 H17 H 0 1 N N N 246.295 151.759 224.487 -1.958 1.003 -0.389 H8 MJJ 42 MJJ HO8 H18 H 0 1 N Y N 245.082 151.726 226.474 -2.025 -0.271 2.219 HO8 MJJ 43 MJJ H92 H19 H 0 1 N N N 247.392 152.258 226.635 -3.289 -1.006 -1.099 H92 MJJ 44 MJJ H91 H20 H 0 1 N N N 248.051 153.313 225.339 -3.402 -1.492 0.609 H91 MJJ 45 MJJ H21 H21 H 0 1 N N N 247.291 156.457 228.981 -6.574 1.608 0.356 H21 MJJ 46 MJJ H22 H22 H 0 1 N N N 246.548 156.714 227.366 -7.417 0.664 -0.896 H22 MJJ 47 MJJ H23 H23 H 0 1 N N N 245.723 155.678 228.580 -7.530 0.177 0.812 H23 MJJ 48 # # 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 MJJ O4 C4 SING N N 1 MJJ C3 C4 SING N N 2 MJJ C3 C2 SING N N 3 MJJ O2 C2 SING N N 4 MJJ O2 CM2 SING N N 5 MJJ C4 C5 SING N N 6 MJJ O10 C10 DOUB N N 7 MJJ C2 O6 SING N N 8 MJJ C2 C1 SING N N 9 MJJ C5 N5 SING N N 10 MJJ C5 C6 SING N N 11 MJJ C10 N5 SING N N 12 MJJ C10 C11 SING N N 13 MJJ O1A C1 DOUB N N 14 MJJ O6 C6 SING N N 15 MJJ C1 O1B SING N N 16 MJJ C6 C7 SING N N 17 MJJ O7 C7 SING N N 18 MJJ C7 C8 SING N N 19 MJJ C8 O8 SING N N 20 MJJ C8 C9 SING N N 21 MJJ C9 O9 SING N N 22 MJJ O9 CA9 SING N N 23 MJJ CA9 OA9 DOUB N N 24 MJJ CA9 CM9 SING N N 25 MJJ O4 HO4 SING N N 26 MJJ C4 H4 SING N N 27 MJJ C5 H5 SING N N 28 MJJ N5 HN5 SING N N 29 MJJ C11 H111 SING N N 30 MJJ C11 H113 SING N N 31 MJJ C11 H112 SING N N 32 MJJ C3 H32 SING N N 33 MJJ C3 H31 SING N N 34 MJJ CM2 H10 SING N N 35 MJJ CM2 H11 SING N N 36 MJJ CM2 H12 SING N N 37 MJJ O1B HO1B SING N N 38 MJJ C6 H6 SING N N 39 MJJ C7 H7 SING N N 40 MJJ O7 HO7 SING N N 41 MJJ C8 H8 SING N N 42 MJJ O8 HO8 SING N N 43 MJJ C9 H92 SING N N 44 MJJ C9 H91 SING N N 45 MJJ CM9 H21 SING N N 46 MJJ CM9 H22 SING N N 47 MJJ CM9 H23 SING N N 48 # # 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 MJJ SMILES ACDLabs 12.01 "OC1C(NC(C)=O)C(OC(C1)(C(O)=O)OC)C(C(O)COC(=O)C)O" MJJ InChI InChI 1.03 "InChI=1S/C14H23NO10/c1-6(16)15-10-8(18)4-14(23-3,13(21)22)25-12(10)11(20)9(19)5-24-7(2)17/h8-12,18-20H,4-5H2,1-3H3,(H,15,16)(H,21,22)/t8-,9+,10+,11+,12+,14+/m0/s1" MJJ InChIKey InChI 1.03 NIEBVOWRRSQMQG-KXEMTNKZSA-N MJJ SMILES_CANONICAL CACTVS 3.385 "CO[C@@]1(C[C@H](O)[C@@H](NC(C)=O)[C@@H](O1)[C@H](O)[C@H](O)COC(C)=O)C(O)=O" MJJ SMILES CACTVS 3.385 "CO[C]1(C[CH](O)[CH](NC(C)=O)[CH](O1)[CH](O)[CH](O)COC(C)=O)C(O)=O" MJJ 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](COC(=O)C)O)O)(C(=O)O)OC)O" MJJ SMILES "OpenEye OEToolkits" 2.0.7 "CC(=O)NC1C(CC(OC1C(C(COC(=O)C)O)O)(C(=O)O)OC)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 MJJ "SYSTEMATIC NAME" ACDLabs 12.01 "methyl 9-O-acetyl-5-(acetylamino)-3,5-dideoxy-D-glycero-alpha-D-galacto-non-2-ulopyranosidonic acid" MJJ "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 ;(2~{R},4~{S},5~{R},6~{R})-5-acetamido-6-[(1~{R},2~{R})-3-acetyloxy-1,2-bis(oxidanyl)propyl]-2-methoxy-4-oxidanyl-oxane- 2-carboxylic acid ; # _pdbx_chem_comp_related.comp_id MJJ _pdbx_chem_comp_related.related_comp_id SIA _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 MJJ C1 SIA C1 "Carbohydrate core" 2 MJJ C10 SIA C10 "Carbohydrate core" 3 MJJ C11 SIA C11 "Carbohydrate core" 4 MJJ C2 SIA C2 "Carbohydrate core" 5 MJJ C3 SIA C3 "Carbohydrate core" 6 MJJ C4 SIA C4 "Carbohydrate core" 7 MJJ C5 SIA C5 "Carbohydrate core" 8 MJJ C6 SIA C6 "Carbohydrate core" 9 MJJ C7 SIA C7 "Carbohydrate core" 10 MJJ C8 SIA C8 "Carbohydrate core" 11 MJJ C9 SIA C9 "Carbohydrate core" 12 MJJ N5 SIA N5 "Carbohydrate core" 13 MJJ O1A SIA O1A "Carbohydrate core" 14 MJJ O10 SIA O10 "Carbohydrate core" 15 MJJ O2 SIA O2 "Carbohydrate core" 16 MJJ O1B SIA O1B "Carbohydrate core" 17 MJJ O4 SIA O4 "Carbohydrate core" 18 MJJ O6 SIA O6 "Carbohydrate core" 19 MJJ O7 SIA O7 "Carbohydrate core" 20 MJJ O8 SIA O8 "Carbohydrate core" 21 MJJ O9 SIA O9 "Carbohydrate core" 22 MJJ HO4 SIA HO4 "Carbohydrate core" 23 MJJ HO1B SIA HO1B "Carbohydrate core" 24 MJJ H6 SIA H6 "Carbohydrate core" 25 MJJ H7 SIA H7 "Carbohydrate core" 26 MJJ HO7 SIA HO7 "Carbohydrate core" 27 MJJ H8 SIA H8 "Carbohydrate core" 28 MJJ HO8 SIA HO8 "Carbohydrate core" 29 MJJ H92 SIA H92 "Carbohydrate core" 30 MJJ H4 SIA H4 "Carbohydrate core" 31 MJJ H91 SIA H91 "Carbohydrate core" 32 MJJ H5 SIA H5 "Carbohydrate core" 33 MJJ HN5 SIA HN5 "Carbohydrate core" 34 MJJ H111 SIA H111 "Carbohydrate core" 35 MJJ H113 SIA H113 "Carbohydrate core" 36 MJJ H112 SIA H112 "Carbohydrate core" 37 MJJ H32 SIA H32 "Carbohydrate core" 38 MJJ H31 SIA H31 "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 MJJ "CARBOHYDRATE ISOMER" D PDB ? MJJ "CARBOHYDRATE RING" pyranose PDB ? MJJ "CARBOHYDRATE ANOMER" alpha PDB ? MJJ "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 MJJ "Create component" 2019-04-08 RCSB MJJ "Initial release" 2019-06-05 RCSB MJJ "Other modification" 2020-07-03 RCSB MJJ "Modify parent residue" 2020-07-17 RCSB MJJ "Modify name" 2020-07-17 RCSB MJJ "Modify synonyms" 2020-07-17 RCSB MJJ "Modify internal type" 2020-07-17 RCSB MJJ "Modify linking type" 2020-07-17 RCSB MJJ "Modify atom id" 2020-07-17 RCSB MJJ "Modify component atom id" 2020-07-17 RCSB MJJ "Modify leaving atom flag" 2020-07-17 RCSB ##