data_49V # _chem_comp.id 49V _chem_comp.name "2-acetamido-2,4-dideoxy-alpha-L-erythro-hex-4-enopyranuronic acid" _chem_comp.type "L-saccharide, alpha linking" _chem_comp.pdbx_type ATOMS _chem_comp.formula "C8 H11 N O6" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ;2-(acetylamino)-2,4-dideoxy-alpha-L-erythro-hex-4-enopyranuronic acid; 2-acetamido-2,4-dideoxy-alpha-L-erythro-hex-4-enuronic acid; 2-acetamido-2,4-dideoxy-L-erythro-hex-4-enuronic acid; 2-acetamido-2,4-dideoxy-erythro-hex-4-enuronic acid ; _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2015-02-18 _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 217.176 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 49V _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 4Y9V _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 49V "2-(acetylamino)-2,4-dideoxy-alpha-L-erythro-hex-4-enopyranuronic acid" PDB ? 2 49V "2-acetamido-2,4-dideoxy-alpha-L-erythro-hex-4-enuronic acid" PDB ? 3 49V "2-acetamido-2,4-dideoxy-L-erythro-hex-4-enuronic acid" PDB ? 4 49V "2-acetamido-2,4-dideoxy-erythro-hex-4-enuronic 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 49V C1 C1 C 0 1 N N R -12.459 30.040 47.706 0.310 0.683 -1.363 C1 49V 1 49V O5 O5 O 0 1 N N N -11.385 29.922 46.823 -0.770 1.015 -0.485 O5 49V 2 49V C5 C5 C 0 1 N N N -10.415 29.047 47.132 -1.607 0.016 -0.115 C5 49V 3 49V C6 C6 C 0 1 N N N -9.635 28.622 46.047 -2.913 0.372 0.466 C6 49V 4 49V O6A O6 O 0 1 N N N -9.813 29.109 44.867 -3.685 -0.502 0.807 O6A 49V 5 49V O6B O9 O 0 1 N N N -8.692 27.734 46.117 -3.252 1.668 0.619 O6B 49V 6 49V C4 C4 C 0 1 N N N -10.251 28.589 48.452 -1.305 -1.267 -0.252 C4 49V 7 49V C3 C3 C 0 1 N N S -11.056 29.029 49.540 0.000 -1.727 -0.842 C3 49V 8 49V O3 O3 O 0 1 N N N -11.817 27.949 50.094 0.511 -2.819 -0.076 O3 49V 9 49V C2 C2 C 0 1 N N S -11.946 30.234 49.156 1.006 -0.571 -0.819 C2 49V 10 49V N2 N2 N 0 1 N N N -13.061 30.350 50.111 1.452 -0.332 0.556 N2 49V 11 49V C7 C7 C 0 1 N N N -13.409 31.489 50.748 2.638 0.265 0.786 C7 49V 12 49V O7 O7 O 0 1 N N N -12.830 32.533 50.557 3.336 0.604 -0.145 O7 49V 13 49V C8 C8 C 0 1 N N N -14.587 31.495 51.780 3.096 0.511 2.201 C8 49V 14 49V H1 H1 H 0 1 N N N -13.048 30.932 47.445 -0.077 0.484 -2.362 H1 49V 15 49V HO6B H3 H 0 0 N N N -8.306 27.613 45.258 -4.119 1.852 1.004 HO6B 49V 16 49V H4 H4 H 0 1 N N N -9.474 27.866 48.650 -2.021 -2.008 0.072 H4 49V 17 49V H5 H5 H 0 1 N N N -10.378 29.390 50.327 -0.160 -2.049 -1.871 H5 49V 18 49V H6 H6 H 0 1 N N N -12.344 28.270 50.816 -0.075 -3.588 -0.046 H6 49V 19 49V H7 H7 H 0 1 N N N -11.334 31.147 49.191 1.863 -0.817 -1.446 H7 49V 20 49V H8 H8 H 0 1 N N N -13.598 29.528 50.301 0.893 -0.604 1.301 H8 49V 21 49V H9 H9 H 0 1 N N N -14.709 32.507 52.192 2.342 0.142 2.896 H9 49V 22 49V H10 H10 H 0 1 N N N -15.516 31.190 51.277 4.037 -0.011 2.374 H10 49V 23 49V H11 H11 H 0 1 N N N -14.363 30.792 52.596 3.240 1.581 2.355 H11 49V 24 49V O1 O1 O 0 1 N Y N -13.275 28.918 47.655 1.240 1.767 -1.414 O1 49V 25 49V HO1 H2 H 0 1 N Y N -13.997 29.023 48.264 0.865 2.592 -1.749 HO1 49V 26 # # 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 49V O6A C6 DOUB N N 1 49V C6 O6B SING N N 2 49V C6 C5 SING N N 3 49V O5 C5 SING N N 4 49V O5 C1 SING N N 5 49V C5 C4 DOUB N N 6 49V C1 C2 SING N N 7 49V C4 C3 SING N N 8 49V C2 C3 SING N N 9 49V C2 N2 SING N N 10 49V C3 O3 SING N N 11 49V N2 C7 SING N N 12 49V O7 C7 DOUB N N 13 49V C7 C8 SING N N 14 49V C1 H1 SING N N 15 49V O6B HO6B SING N N 16 49V C4 H4 SING N N 17 49V C3 H5 SING N N 18 49V O3 H6 SING N N 19 49V C2 H7 SING N N 20 49V N2 H8 SING N N 21 49V C8 H9 SING N N 22 49V C8 H10 SING N N 23 49V C8 H11 SING N N 24 49V C1 O1 SING N N 25 49V O1 HO1 SING N N 26 # # 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 49V SMILES ACDLabs 12.01 "O=C(O)C=1OC(O)C(NC(=O)C)C(O)C=1" 49V InChI InChI 1.03 "InChI=1S/C8H11NO6/c1-3(10)9-6-4(11)2-5(7(12)13)15-8(6)14/h2,4,6,8,11,14H,1H3,(H,9,10)(H,12,13)/t4-,6-,8?/m0/s1" 49V InChIKey InChI 1.03 AHFZYQXMAHOUES-WGFRLMHRSA-N 49V SMILES_CANONICAL CACTVS 3.385 "CC(=O)N[C@@H]1[C@H](O)OC(=C[C@@H]1O)C(O)=O" 49V SMILES CACTVS 3.385 "CC(=O)N[CH]1[CH](O)OC(=C[CH]1O)C(O)=O" 49V SMILES_CANONICAL "OpenEye OEToolkits" 1.9.2 "CC(=O)N[C@H]1[C@H](C=C(OC1O)C(=O)O)O" 49V SMILES "OpenEye OEToolkits" 1.9.2 "CC(=O)NC1C(C=C(OC1O)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 49V "SYSTEMATIC NAME" ACDLabs 12.01 "2-(acetylamino)-2,4-dideoxy-alpha-L-erythro-hex-4-enopyranuronic acid" 49V "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.9.2 "(3S,4S)-3-acetamido-2,4-bis(oxidanyl)-3,4-dihydro-2H-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 49V "CARBOHYDRATE ISOMER" L PDB ? 49V "CARBOHYDRATE RING" dihydropyran PDB ? 49V "CARBOHYDRATE ANOMER" alpha PDB ? 49V "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 49V "Create component" 2015-02-18 EBI 49V "Initial release" 2017-02-01 RCSB 49V "Other modification" 2020-07-03 RCSB 49V "Modify name" 2020-07-17 RCSB 49V "Modify synonyms" 2020-07-17 RCSB 49V "Modify internal type" 2020-07-17 RCSB 49V "Modify linking type" 2020-07-17 RCSB 49V "Modify atom id" 2020-07-17 RCSB 49V "Modify component atom id" 2020-07-17 RCSB 49V "Modify leaving atom flag" 2020-07-17 RCSB ##