data_6KL # _chem_comp.id 6KL _chem_comp.name "methyl 4,5-bisacetamido-3,4,5-trideoxy-D-glycero-alpha-D-galacto-non-2-ulopyranosidonic acid" _chem_comp.type D-saccharide _chem_comp.pdbx_type ATOMS _chem_comp.formula "C14 H24 N2 O9" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ;methyl 4,5-bis(acetylamino)-3,4,5-trideoxy-D-glycero-alpha-D-galacto-non-2-ulopyranosidonic acid; methyl 4,5-bisacetamido-3,4,5-trideoxy-D-glycero-alpha-D-galacto-non-2-ulosidonic acid; methyl 4,5-bisacetamido-3,4,5-trideoxy-D-glycero-D-galacto-non-2-ulosidonic acid; methyl 4,5-bisacetamido-3,4,5-trideoxy-D-glycero-galacto-non-2-ulosidonic acid ; _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2016-04-22 _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 364.348 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 6KL _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 5JIL _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 6KL "methyl 4,5-bis(acetylamino)-3,4,5-trideoxy-D-glycero-alpha-D-galacto-non-2-ulopyranosidonic acid" PDB ? 2 6KL "methyl 4,5-bisacetamido-3,4,5-trideoxy-D-glycero-alpha-D-galacto-non-2-ulosidonic acid" PDB ? 3 6KL "methyl 4,5-bisacetamido-3,4,5-trideoxy-D-glycero-D-galacto-non-2-ulosidonic acid" PDB ? 4 6KL "methyl 4,5-bisacetamido-3,4,5-trideoxy-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 6KL C1 C1 C 0 1 N N N -25.814 -25.348 2.528 -0.124 2.370 1.148 C1 6KL 1 6KL O1B O1 O 0 1 N N N -25.045 -26.293 2.810 0.259 1.443 2.041 O1B 6KL 2 6KL O2 O2 O 0 1 N N N -25.144 -24.572 4.721 -0.499 3.203 -1.069 O2 6KL 3 6KL C2 C2 C 0 1 N N R -25.740 -24.142 3.452 -0.149 2.036 -0.321 C2 6KL 4 6KL C3 C3 C 0 1 N N N -24.809 -23.085 2.845 1.235 1.546 -0.757 C3 6KL 5 6KL C4 C4 C 0 1 N N S -25.494 -22.018 1.993 1.577 0.263 0.006 C4 6KL 6 6KL O1A O3 O 0 1 N N N -26.617 -25.300 1.567 -0.454 3.470 1.524 O1A 6KL 7 6KL C11 C11 C 0 1 N N N -28.621 -18.232 1.748 1.878 -4.169 0.849 C11 6KL 8 6KL C10 C10 C 0 1 N N N -27.960 -19.276 2.656 1.592 -2.928 0.044 C10 6KL 9 6KL O10 O10 O 0 1 N N N -27.985 -19.107 3.875 2.111 -2.777 -1.043 O10 6KL 10 6KL N5 N5 N 0 1 N N N -27.403 -20.347 2.026 0.761 -1.985 0.530 N5 6KL 11 6KL C5 C5 C 0 1 N N R -26.737 -21.455 2.749 0.483 -0.778 -0.253 C5 6KL 12 6KL N4 N4 N 0 1 N N N -24.431 -21.018 1.787 2.866 -0.255 -0.459 N4 6KL 13 6KL CA4 CA4 C 0 1 N N N -23.811 -20.757 0.608 4.011 0.206 0.081 CA4 6KL 14 6KL OA4 OA4 O 0 1 N N N -24.114 -21.249 -0.480 3.975 1.050 0.952 OA4 6KL 15 6KL CM4 CM4 C 0 1 N N N -22.684 -19.712 0.667 5.338 -0.326 -0.398 CM4 6KL 16 6KL CM2 CM2 C 0 1 N N N -25.973 -25.332 5.625 -0.668 2.967 -2.468 CM2 6KL 17 6KL O6 O6 O 0 1 N N N -27.079 -23.639 3.746 -1.114 1.010 -0.561 O6 6KL 18 6KL C6 C6 C 0 1 N N R -27.700 -22.649 2.909 -0.871 -0.199 0.163 C6 6KL 19 6KL C7 C7 C 0 1 N N R -29.048 -22.286 3.566 -1.977 -1.210 -0.148 C7 6KL 20 6KL O7 O7 O 0 1 N N N -28.792 -21.741 4.863 -1.913 -1.576 -1.528 O7 6KL 21 6KL C8 C8 C 0 1 N N R -29.942 -23.541 3.700 -3.340 -0.584 0.152 C8 6KL 22 6KL O8 O8 O 0 1 N N N -30.051 -24.198 2.438 -3.403 -0.219 1.531 O8 6KL 23 6KL C9 C9 C 0 1 N N N -31.351 -23.210 4.123 -4.445 -1.595 -0.160 C9 6KL 24 6KL O9 O9 O 0 1 N N N -31.220 -22.750 5.464 -5.721 -0.974 0.009 O9 6KL 25 6KL HO1B H1 H 0 0 N N N -25.156 -26.992 2.176 0.258 1.704 2.972 HO1B 6KL 26 6KL H32 H2 H 0 1 N N N -24.074 -23.604 2.212 1.229 1.344 -1.828 H32 6KL 27 6KL H31 H3 H 0 1 N N N -24.289 -22.577 3.670 1.978 2.312 -0.535 H31 6KL 28 6KL H4 H4 H 0 1 N N N -25.812 -22.451 1.033 1.631 0.476 1.073 H4 6KL 29 6KL H111 H5 H 0 0 N N N -29.051 -17.429 2.364 2.566 -4.809 0.298 H111 6KL 30 6KL H113 H6 H 0 0 N N N -27.868 -17.809 1.067 2.327 -3.888 1.802 H113 6KL 31 6KL H112 H7 H 0 0 N N N -29.419 -18.710 1.160 0.947 -4.707 1.030 H112 6KL 32 6KL HN5 H8 H 0 1 N N N -27.446 -20.387 1.028 0.346 -2.105 1.399 HN5 6KL 33 6KL H5 H9 H 0 1 N N N -26.421 -21.113 3.746 0.463 -1.029 -1.314 H5 6KL 34 6KL H10 H10 H 0 1 N N N -24.142 -20.487 2.583 2.895 -0.929 -1.156 H10 6KL 35 6KL H11 H11 H 0 1 N N N -22.285 -19.545 -0.344 5.171 -1.070 -1.176 H11 6KL 36 6KL H12 H12 H 0 1 N N N -23.081 -18.767 1.065 5.934 0.493 -0.799 H12 6KL 37 6KL H13 H13 H 0 1 N N N -21.880 -20.077 1.323 5.867 -0.786 0.437 H13 6KL 38 6KL H14 H14 H 0 1 N N N -25.397 -25.583 6.528 -1.391 2.166 -2.617 H14 6KL 39 6KL H15 H15 H 0 1 N N N -26.853 -24.734 5.906 -1.029 3.876 -2.949 H15 6KL 40 6KL H16 H16 H 0 1 N N N -26.301 -26.258 5.130 0.288 2.680 -2.906 H16 6KL 41 6KL H6 H17 H 0 1 N N N -27.900 -23.072 1.913 -0.863 0.013 1.232 H6 6KL 42 6KL H7 H18 H 0 1 N N N -29.564 -21.548 2.935 -1.841 -2.098 0.469 H7 6KL 43 6KL HO7 H19 H 0 1 N Y N -28.501 -20.841 4.777 -2.026 -0.833 -2.137 HO7 6KL 44 6KL H8 H20 H 0 1 N N N -29.492 -24.216 4.443 -3.476 0.304 -0.466 H8 6KL 45 6KL HO8 H21 H 0 1 N Y N -30.601 -24.967 2.527 -3.290 -0.961 2.141 HO8 6KL 46 6KL H92 H22 H 0 1 N N N -31.775 -22.424 3.482 -4.342 -1.941 -1.188 H92 6KL 47 6KL H91 H23 H 0 1 N N N -31.991 -24.104 4.079 -4.362 -2.444 0.519 H91 6KL 48 6KL HO9 H24 H 0 1 N Y N -32.076 -22.519 5.805 -6.470 -1.558 -0.172 HO9 6KL 49 # # 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 6KL OA4 CA4 DOUB N N 1 6KL CA4 CM4 SING N N 2 6KL CA4 N4 SING N N 3 6KL O1A C1 DOUB N N 4 6KL C11 C10 SING N N 5 6KL N4 C4 SING N N 6 6KL C4 C5 SING N N 7 6KL C4 C3 SING N N 8 6KL N5 C10 SING N N 9 6KL N5 C5 SING N N 10 6KL O8 C8 SING N N 11 6KL C1 O1B SING N N 12 6KL C1 C2 SING N N 13 6KL C10 O10 DOUB N N 14 6KL C5 C6 SING N N 15 6KL C3 C2 SING N N 16 6KL C6 C7 SING N N 17 6KL C6 O6 SING N N 18 6KL C2 O6 SING N N 19 6KL C2 O2 SING N N 20 6KL C7 C8 SING N N 21 6KL C7 O7 SING N N 22 6KL C8 C9 SING N N 23 6KL C9 O9 SING N N 24 6KL O2 CM2 SING N N 25 6KL O1B HO1B SING N N 26 6KL C3 H32 SING N N 27 6KL C3 H31 SING N N 28 6KL C4 H4 SING N N 29 6KL C11 H111 SING N N 30 6KL C11 H113 SING N N 31 6KL C11 H112 SING N N 32 6KL N5 HN5 SING N N 33 6KL C5 H5 SING N N 34 6KL N4 H10 SING N N 35 6KL CM4 H11 SING N N 36 6KL CM4 H12 SING N N 37 6KL CM4 H13 SING N N 38 6KL CM2 H14 SING N N 39 6KL CM2 H15 SING N N 40 6KL CM2 H16 SING N N 41 6KL C6 H6 SING N N 42 6KL C7 H7 SING N N 43 6KL O7 HO7 SING N N 44 6KL C8 H8 SING N N 45 6KL O8 HO8 SING N N 46 6KL C9 H92 SING N N 47 6KL C9 H91 SING N N 48 6KL O9 HO9 SING N N 49 # # 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 6KL SMILES ACDLabs 12.01 "C(O)(C1(OC)OC(C(C(C1)NC(C)=O)NC(C)=O)C(C(CO)O)O)=O" 6KL InChI InChI 1.03 "InChI=1S/C14H24N2O9/c1-6(18)15-8-4-14(24-3,13(22)23)25-12(10(8)16-7(2)19)11(21)9(20)5-17/h8-12,17,20-21H,4-5H2,1-3H3,(H,15,18)(H,16,19)(H,22,23)/t8-,9+,10+,11+,12+,14+/m0/s1" 6KL InChIKey InChI 1.03 YEXCUFMMPWRNRI-KXEMTNKZSA-N 6KL SMILES_CANONICAL CACTVS 3.385 "CO[C@@]1(C[C@H](NC(C)=O)[C@@H](NC(C)=O)[C@@H](O1)[C@H](O)[C@H](O)CO)C(O)=O" 6KL SMILES CACTVS 3.385 "CO[C]1(C[CH](NC(C)=O)[CH](NC(C)=O)[CH](O1)[CH](O)[CH](O)CO)C(O)=O" 6KL SMILES_CANONICAL "OpenEye OEToolkits" 2.0.4 "CC(=O)N[C@H]1C[C@@](O[C@H]([C@@H]1NC(=O)C)[C@@H]([C@@H](CO)O)O)(C(=O)O)OC" 6KL SMILES "OpenEye OEToolkits" 2.0.4 "CC(=O)NC1CC(OC(C1NC(=O)C)C(C(CO)O)O)(C(=O)O)OC" # # 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 6KL "SYSTEMATIC NAME" ACDLabs 12.01 "methyl 4,5-bis(acetylamino)-3,4,5-trideoxy-D-glycero-alpha-D-galacto-non-2-ulopyranosidonic acid" 6KL "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.4 ;(2~{R},4~{S},5~{R},6~{R})-4,5-diacetamido-2-methoxy-6-[(1~{R},2~{R})-1,2,3-tris(oxidanyl)propyl]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 6KL "CARBOHYDRATE ISOMER" D PDB ? 6KL "CARBOHYDRATE RING" pyranose PDB ? 6KL "CARBOHYDRATE ANOMER" alpha PDB ? 6KL "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 6KL "Create component" 2016-04-22 EBI 6KL "Initial release" 2016-05-11 RCSB 6KL "Other modification" 2020-07-03 RCSB 6KL "Modify name" 2020-07-17 RCSB 6KL "Modify synonyms" 2020-07-17 RCSB 6KL "Modify internal type" 2020-07-17 RCSB 6KL "Modify linking type" 2020-07-17 RCSB 6KL "Modify atom id" 2020-07-17 RCSB 6KL "Modify component atom id" 2020-07-17 RCSB 6KL "Modify leaving atom flag" 2020-07-17 RCSB ##