data_GMT # _chem_comp.id GMT _chem_comp.name "(2S)-2-{[2-acetamido-2-deoxy-alpha-D-glucopyranosyl]oxy}butanedioic acid" _chem_comp.type D-saccharide _chem_comp.pdbx_type ATOMS _chem_comp.formula "C12 H19 N O10" _chem_comp.mon_nstd_parent_comp_id NDG _chem_comp.pdbx_synonyms ;(2S)-2-{[2-(acetylamino)-2-deoxy-alpha-D-glucopyranosyl]oxy}butanedioic acid; (2S)-2-{[2-acetamido-2-deoxy-alpha-D-glucosyl]oxy}butanedioic acid; (2S)-2-{[2-acetamido-2-deoxy-D-glucosyl]oxy}butanedioic acid; (2S)-2-{[2-acetamido-2-deoxy-glucosyl]oxy}butanedioic acid ; _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2015-08-06 _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 337.280 _chem_comp.one_letter_code ? _chem_comp.three_letter_code GMT _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 5D00 _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 GMT "(2S)-2-{[2-(acetylamino)-2-deoxy-alpha-D-glucopyranosyl]oxy}butanedioic acid" PDB ? 2 GMT "(2S)-2-{[2-acetamido-2-deoxy-alpha-D-glucosyl]oxy}butanedioic acid" PDB ? 3 GMT "(2S)-2-{[2-acetamido-2-deoxy-D-glucosyl]oxy}butanedioic acid" PDB ? 4 GMT "(2S)-2-{[2-acetamido-2-deoxy-glucosyl]oxy}butanedioic 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 GMT O16 O16 O 0 1 N N N -15.572 25.203 20.165 2.672 0.980 0.771 O16 GMT 1 GMT C12 C12 C 0 1 N N N -15.511 24.124 20.809 2.819 1.848 -0.056 C12 GMT 2 GMT O15 O15 O 0 1 N N N -16.254 23.860 21.788 4.053 2.189 -0.460 O15 GMT 3 GMT C11 C11 C 0 1 N N N -14.509 23.059 20.408 1.616 2.546 -0.638 C11 GMT 4 GMT C9 C9 C 0 1 N N S -14.781 22.574 18.980 0.342 1.969 -0.016 C9 GMT 5 GMT C10 C10 C 0 1 N N N -13.652 21.647 18.645 -0.852 2.748 -0.505 C10 GMT 6 GMT O14 O14 O 0 1 N N N -13.638 20.482 19.134 -1.022 4.024 -0.126 O14 GMT 7 GMT O13 O13 O 0 1 N N N -12.749 22.114 17.916 -1.656 2.224 -1.239 O13 GMT 8 GMT O1 O1 O 0 1 N N N -16.075 21.948 18.850 0.205 0.599 -0.396 O1 GMT 9 GMT C1 C1 C 0 1 N N R -16.707 22.052 17.539 0.026 -0.294 0.705 C1 GMT 10 GMT O5 O5 O 0 1 N N N -16.190 21.076 16.602 -1.289 -0.132 1.241 O5 GMT 11 GMT C5 C5 C 0 1 N N R -16.476 19.729 16.995 -2.337 -0.375 0.300 C5 GMT 12 GMT C6 C6 C 0 1 N N N -15.635 18.733 16.176 -3.691 -0.145 0.973 C6 GMT 13 GMT O6 O6 O 0 1 N N N -15.828 18.924 14.770 -3.816 1.233 1.332 O6 GMT 14 GMT C4 C4 C 0 1 N N S -17.987 19.520 16.905 -2.251 -1.821 -0.195 C4 GMT 15 GMT O4 O4 O 0 1 N N N -18.301 18.142 17.178 -3.262 -2.049 -1.179 O4 GMT 16 GMT C3 C3 C 0 1 N N R -18.700 20.487 17.886 -0.871 -2.060 -0.814 C3 GMT 17 GMT O3 O3 O 0 1 N N N -20.146 20.358 17.774 -0.757 -3.427 -1.215 O3 GMT 18 GMT C2 C2 C 0 1 N N R -18.242 21.922 17.605 0.206 -1.737 0.226 C2 GMT 19 GMT N2 N2 N 0 1 N N N -18.677 22.867 18.663 1.532 -1.891 -0.378 N2 GMT 20 GMT C7 C7 C 0 1 N N N -19.452 23.924 18.434 2.600 -2.153 0.401 C7 GMT 21 GMT O7 O7 O 0 1 N N N -19.863 24.169 17.322 2.464 -2.262 1.601 O7 GMT 22 GMT C8 C8 C 0 1 N N N -19.817 24.810 19.593 3.964 -2.311 -0.221 C8 GMT 23 GMT H1A H1 H 0 1 N N N -16.842 24.589 21.945 4.793 1.711 -0.061 H1A GMT 24 GMT H2A H2 H 0 1 N N N -14.589 22.208 21.100 1.675 3.612 -0.422 H2A GMT 25 GMT H3A H3 H 0 1 N N N -13.494 23.480 20.460 1.595 2.394 -1.717 H3A GMT 26 GMT H4A H4 H 0 1 N N N -14.730 23.444 18.308 0.403 2.041 1.069 H4A GMT 27 GMT H5A H5 H 0 1 N N N -12.846 20.033 18.861 -1.803 4.483 -0.465 H5A GMT 28 GMT H1 H6 H 0 1 N N N -16.489 23.053 17.139 0.763 -0.073 1.476 H1 GMT 29 GMT H5 H7 H 0 1 N N N -16.191 19.605 18.050 -2.231 0.305 -0.545 H5 GMT 30 GMT H61 H8 H 0 1 N N N -15.932 17.708 16.443 -4.490 -0.415 0.283 H61 GMT 31 GMT H62 H9 H 0 1 N N N -14.571 18.880 16.415 -3.760 -0.761 1.869 H62 GMT 32 GMT HO6 H10 H 0 1 N Y N -15.299 18.298 14.289 -4.653 1.452 1.765 HO6 GMT 33 GMT H4 H11 H 0 1 N N N -18.310 19.773 15.884 -2.399 -2.502 0.643 H4 GMT 34 GMT HO4 H12 H 0 1 N Y N -19.241 18.014 17.122 -4.163 -1.911 -0.857 HO4 GMT 35 GMT H3 H13 H 0 1 N N N -18.392 20.222 18.908 -0.744 -1.414 -1.683 H3 GMT 36 GMT HO3 H14 H 0 1 N Y N -20.566 20.956 18.381 -1.414 -3.702 -1.869 HO3 GMT 37 GMT H2 H15 H 0 1 N N N -18.661 22.241 16.639 0.109 -2.417 1.073 H2 GMT 38 GMT HN2 H16 H 0 1 N N N -18.371 22.700 19.600 1.640 -1.804 -1.338 HN2 GMT 39 GMT H81 H17 H 0 1 N N N -20.462 25.628 19.241 3.889 -2.181 -1.300 H81 GMT 40 GMT H82 H18 H 0 1 N N N -20.354 24.220 20.350 4.640 -1.561 0.190 H82 GMT 41 GMT H83 H19 H 0 1 N N N -18.902 25.230 20.036 4.351 -3.306 -0.001 H83 GMT 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 GMT O6 C6 SING N N 1 GMT C6 C5 SING N N 2 GMT O5 C5 SING N N 3 GMT O5 C1 SING N N 4 GMT C4 C5 SING N N 5 GMT C4 O4 SING N N 6 GMT C4 C3 SING N N 7 GMT O7 C7 DOUB N N 8 GMT C1 C2 SING N N 9 GMT C1 O1 SING N N 10 GMT C2 C3 SING N N 11 GMT C2 N2 SING N N 12 GMT O3 C3 SING N N 13 GMT O13 C10 DOUB N N 14 GMT C7 N2 SING N N 15 GMT C7 C8 SING N N 16 GMT C10 C9 SING N N 17 GMT C10 O14 SING N N 18 GMT O1 C9 SING N N 19 GMT C9 C11 SING N N 20 GMT O16 C12 DOUB N N 21 GMT C11 C12 SING N N 22 GMT C12 O15 SING N N 23 GMT O15 H1A SING N N 24 GMT C11 H2A SING N N 25 GMT C11 H3A SING N N 26 GMT C9 H4A SING N N 27 GMT O14 H5A SING N N 28 GMT C1 H1 SING N N 29 GMT C5 H5 SING N N 30 GMT C6 H61 SING N N 31 GMT C6 H62 SING N N 32 GMT O6 HO6 SING N N 33 GMT C4 H4 SING N N 34 GMT O4 HO4 SING N N 35 GMT C3 H3 SING N N 36 GMT O3 HO3 SING N N 37 GMT C2 H2 SING N N 38 GMT N2 HN2 SING N N 39 GMT C8 H81 SING N N 40 GMT C8 H82 SING N N 41 GMT C8 H83 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 GMT SMILES ACDLabs 12.01 "O=C(O)CC(C(O)=O)OC1C(C(C(C(O1)CO)O)O)NC(C)=O" GMT InChI InChI 1.03 "InChI=1S/C12H19NO10/c1-4(15)13-8-10(19)9(18)6(3-14)23-12(8)22-5(11(20)21)2-7(16)17/h5-6,8-10,12,14,18-19H,2-3H2,1H3,(H,13,15)(H,16,17)(H,20,21)/t5-,6+,8+,9+,10+,12-/m0/s1" GMT InChIKey InChI 1.03 COBMRTSHZAUOCY-BVKYVCSXSA-N GMT SMILES_CANONICAL CACTVS 3.385 "CC(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]1O[C@@H](CC(O)=O)C(O)=O" GMT SMILES CACTVS 3.385 "CC(=O)N[CH]1[CH](O)[CH](O)[CH](CO)O[CH]1O[CH](CC(O)=O)C(O)=O" GMT SMILES_CANONICAL "OpenEye OEToolkits" 1.9.2 "CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@@H]1O[C@@H](CC(=O)O)C(=O)O)CO)O)O" GMT SMILES "OpenEye OEToolkits" 1.9.2 "CC(=O)NC1C(C(C(OC1OC(CC(=O)O)C(=O)O)CO)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 GMT "SYSTEMATIC NAME" ACDLabs 12.01 "(2S)-2-{[2-(acetylamino)-2-deoxy-alpha-D-glucopyranosyl]oxy}butanedioic acid" GMT "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.9.2 "(2S)-2-[(2R,3R,4R,5S,6R)-3-acetamido-6-(hydroxymethyl)-4,5-bis(oxidanyl)oxan-2-yl]oxybutanedioic acid" # _pdbx_chem_comp_related.comp_id GMT _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 GMT C1 NDG C1 "Carbohydrate core" 2 GMT C2 NDG C2 "Carbohydrate core" 3 GMT C3 NDG C3 "Carbohydrate core" 4 GMT C4 NDG C4 "Carbohydrate core" 5 GMT C5 NDG C5 "Carbohydrate core" 6 GMT C6 NDG C6 "Carbohydrate core" 7 GMT C7 NDG C7 "Carbohydrate core" 8 GMT C8 NDG C8 "Carbohydrate core" 9 GMT N2 NDG N2 "Carbohydrate core" 10 GMT O1 NDG O1 "Carbohydrate core" 11 GMT O3 NDG O3 "Carbohydrate core" 12 GMT O4 NDG O4 "Carbohydrate core" 13 GMT O5 NDG O5 "Carbohydrate core" 14 GMT O6 NDG O6 "Carbohydrate core" 15 GMT O7 NDG O7 "Carbohydrate core" 16 GMT HO6 NDG HO6 "Carbohydrate core" 17 GMT H4 NDG H4 "Carbohydrate core" 18 GMT HO4 NDG HO4 "Carbohydrate core" 19 GMT H3 NDG H3 "Carbohydrate core" 20 GMT HO3 NDG HO3 "Carbohydrate core" 21 GMT H2 NDG H2 "Carbohydrate core" 22 GMT HN2 NDG HN2 "Carbohydrate core" 23 GMT H81 NDG H81 "Carbohydrate core" 24 GMT H82 NDG H82 "Carbohydrate core" 25 GMT H83 NDG H83 "Carbohydrate core" 26 GMT H1 NDG H1 "Carbohydrate core" 27 GMT H5 NDG H5 "Carbohydrate core" 28 GMT H61 NDG H61 "Carbohydrate core" 29 GMT H62 NDG H62 "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 GMT "CARBOHYDRATE ISOMER" D PDB ? GMT "CARBOHYDRATE RING" pyranose PDB ? GMT "CARBOHYDRATE ANOMER" alpha PDB ? GMT "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 GMT "Create component" 2015-08-06 RCSB GMT "Initial release" 2016-09-07 RCSB GMT "Other modification" 2020-07-03 RCSB GMT "Modify parent residue" 2020-07-17 RCSB GMT "Modify name" 2020-07-17 RCSB GMT "Modify synonyms" 2020-07-17 RCSB GMT "Modify internal type" 2020-07-17 RCSB GMT "Modify linking type" 2020-07-17 RCSB GMT "Modify atom id" 2020-07-17 RCSB GMT "Modify component atom id" 2020-07-17 RCSB GMT "Modify leaving atom flag" 2020-07-17 RCSB ##