data_6Y6 # _chem_comp.id 6Y6 _chem_comp.name ;2,6-anhydro-3,4,5-trideoxy-4-[4-(methoxymethyl)-1H-1,2,3-triazol-1-yl]-5-[(2-methylpropanoyl)amino]-D-glycero-D-galacto -non-2-enonic acid ; _chem_comp.type D-saccharide _chem_comp.pdbx_type ATOMS _chem_comp.formula "C17 H26 N4 O8" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ;(2~{R},3~{R},4~{S})-4-[4-(methoxymethyl)-1,2,3-triazol-1-yl]-3-(2-methylpropanoylamino)-2-[(1~{R},2~{R})-1,2,3-tris(oxi danyl)propyl]-3,4-dihydro-2~{H}-pyran-6-carboxylic acid ; _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2016-07-21 _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 414.410 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 6Y6 _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 5KV8 _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site RCSB # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id 6Y6 _pdbx_chem_comp_synonyms.name ;(2~{R},3~{R},4~{S})-4-[4-(methoxymethyl)-1,2,3-triazol-1-yl]-3-(2-methylpropanoylamino)-2-[(1~{R},2~{R})-1,2,3-tris(oxi danyl)propyl]-3,4-dihydro-2~{H}-pyran-6-carboxylic acid ; _pdbx_chem_comp_synonyms.provenance PDB _pdbx_chem_comp_synonyms.type ? # # 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 6Y6 O1B O1B O 0 1 N N N 27.758 -18.377 -41.966 -2.393 -4.145 -0.206 O1B 6Y6 1 6Y6 O1A O1A O 0 1 N N N 28.211 -16.998 -43.533 -0.451 -4.406 -1.253 O1A 6Y6 2 6Y6 C1 C1 C 0 1 N N N 27.511 -17.927 -43.091 -1.258 -3.654 -0.743 C1 6Y6 3 6Y6 C2 C2 C 0 1 N N N 26.505 -18.428 -43.832 -0.996 -2.204 -0.711 C2 6Y6 4 6Y6 C3 C3 C 0 1 N N N 25.715 -19.438 -43.396 0.128 -1.753 -1.248 C3 6Y6 5 6Y6 C4 C4 C 0 1 N N S 24.468 -19.840 -44.167 0.477 -0.290 -1.271 C4 6Y6 6 6Y6 N4 N4 N 0 1 Y N N 24.151 -21.276 -44.000 1.893 -0.120 -0.933 N4 6Y6 7 6Y6 C5 C5 C 0 1 N N R 24.779 -19.660 -45.645 -0.385 0.457 -0.248 C5 6Y6 8 6Y6 N5 N5 N 0 1 N N N 23.573 -19.956 -46.422 -0.283 1.900 -0.475 N5 6Y6 9 6Y6 C6 C6 C 0 1 N N R 25.105 -18.187 -45.856 -1.841 0.005 -0.426 C6 6Y6 10 6Y6 O6 O6 O 0 1 N N N 26.301 -17.845 -45.149 -1.919 -1.393 -0.140 O6 6Y6 11 6Y6 C7 C7 C 0 1 N N R 25.347 -17.839 -47.317 -2.743 0.781 0.536 C7 6Y6 12 6Y6 O7 O7 O 0 1 N N N 26.473 -18.587 -47.770 -2.260 0.625 1.872 O7 6Y6 13 6Y6 C8 C8 C 0 1 N N R 25.654 -16.344 -47.434 -4.171 0.241 0.444 C8 6Y6 14 6Y6 O8 O8 O 0 1 N N N 24.464 -15.629 -47.089 -4.654 0.398 -0.892 O8 6Y6 15 6Y6 C9 C9 C 0 1 N N N 26.165 -15.958 -48.834 -5.073 1.017 1.406 C9 6Y6 16 6Y6 O9 O9 O 0 1 N N N 25.116 -16.010 -49.814 -6.380 0.438 1.406 O9 6Y6 17 6Y6 C41 C41 C 0 1 Y N N 24.932 -22.350 -43.989 2.594 -0.873 -0.054 C41 6Y6 18 6Y6 N41 N41 N 0 1 Y N N 22.805 -21.618 -43.891 2.685 0.767 -1.426 N41 6Y6 19 6Y6 C42 C42 C 0 1 Y N N 24.101 -23.442 -43.840 3.852 -0.374 -0.050 C42 6Y6 20 6Y6 N42 N42 N 0 1 Y N N 22.814 -23.010 -43.792 3.860 0.644 -0.918 N42 6Y6 21 6Y6 C43 C43 C 0 1 N N N 24.603 -24.869 -43.772 5.016 -0.869 0.769 C43 6Y6 22 6Y6 O44 O44 O 0 1 N N N 23.632 -25.721 -43.180 4.597 -1.977 1.570 O44 6Y6 23 6Y6 C45 C45 C 0 1 N N N 23.340 -25.319 -41.839 5.632 -2.524 2.390 C45 6Y6 24 6Y6 C10 C10 C 0 1 N N N 23.457 -21.008 -47.128 0.733 2.598 0.069 C10 6Y6 25 6Y6 O10 O10 O 0 1 N N N 24.334 -21.858 -47.208 1.564 2.031 0.747 O10 6Y6 26 6Y6 C11 C11 C 0 1 N N N 22.168 -21.192 -47.893 0.838 4.083 -0.165 C11 6Y6 27 6Y6 C53 C53 C 0 1 N N N 21.587 -22.581 -47.651 2.072 4.628 0.558 C53 6Y6 28 6Y6 C54 C54 C 0 1 N N N 22.412 -20.960 -49.383 0.965 4.355 -1.665 C54 6Y6 29 6Y6 HOB1 HOB1 H 0 0 N N N 28.495 -17.909 -41.592 -2.520 -5.103 -0.250 HOB1 6Y6 30 6Y6 H3 H3 H 0 1 N N N 25.974 -19.964 -42.489 0.818 -2.461 -1.683 H3 6Y6 31 6Y6 H4 H4 H 0 1 N N N 23.615 -19.210 -43.874 0.290 0.113 -2.266 H4 6Y6 32 6Y6 H5 H5 H 0 1 N N N 25.624 -20.295 -45.948 -0.047 0.219 0.761 H5 6Y6 33 6Y6 HN5 HN5 H 0 1 N N N 22.813 -19.307 -46.397 -0.947 2.354 -1.018 HN5 6Y6 34 6Y6 H6 H6 H 0 1 N N N 24.264 -17.583 -45.484 -2.158 0.185 -1.453 H6 6Y6 35 6Y6 H7 H7 H 0 1 N N N 24.450 -18.078 -47.908 -2.736 1.838 0.269 H7 6Y6 36 6Y6 HO7 HO7 H 0 1 N N N 26.286 -19.516 -47.699 -2.239 -0.292 2.178 HO7 6Y6 37 6Y6 H8 H8 H 0 1 N N N 26.445 -16.103 -46.709 -4.179 -0.815 0.711 H8 6Y6 38 6Y6 HO8 HO8 H 0 1 N N N 24.177 -15.891 -46.222 -4.675 1.315 -1.198 HO8 6Y6 39 6Y6 H91 H91 H 0 1 N N N 26.963 -16.656 -49.128 -4.656 0.971 2.412 H91 6Y6 40 6Y6 H92 H92 H 0 1 N N N 26.568 -14.935 -48.797 -5.137 2.057 1.086 H92 6Y6 41 6Y6 HO9 HO9 H 0 1 N N N 25.464 -15.767 -50.664 -7.006 0.880 1.995 HO9 6Y6 42 6Y6 H14 H14 H 0 1 N N N 26.008 -22.366 -44.079 2.224 -1.704 0.528 H14 6Y6 43 6Y6 H15 H15 H 0 1 N N N 24.820 -25.223 -44.791 5.820 -1.185 0.105 H15 6Y6 44 6Y6 H16 H16 H 0 1 N N N 25.523 -24.899 -43.170 5.373 -0.068 1.416 H16 6Y6 45 6Y6 H17 H17 H 0 1 N N N 22.587 -25.996 -41.408 6.449 -2.875 1.759 H17 6Y6 46 6Y6 H18 H18 H 0 1 N N N 24.259 -25.361 -41.235 6.002 -1.757 3.070 H18 6Y6 47 6Y6 H19 H19 H 0 1 N N N 22.950 -24.291 -41.841 5.234 -3.360 2.966 H19 6Y6 48 6Y6 H11 H11 H 0 1 N N N 21.441 -20.445 -47.540 -0.055 4.576 0.220 H11 6Y6 49 6Y6 H21 H21 H 0 1 N N N 21.420 -22.726 -46.574 2.965 4.135 0.174 H21 6Y6 50 6Y6 H22 H22 H 0 1 N N N 20.631 -22.677 -48.187 2.148 5.702 0.389 H22 6Y6 51 6Y6 H23 H23 H 0 1 N N N 22.291 -23.342 -48.018 1.982 4.434 1.627 H23 6Y6 52 6Y6 H24 H24 H 0 1 N N N 22.830 -19.954 -49.534 1.041 5.430 -1.834 H24 6Y6 53 6Y6 H25 H25 H 0 1 N N N 23.121 -21.712 -49.760 1.858 3.863 -2.050 H25 6Y6 54 6Y6 H26 H26 H 0 1 N N N 21.461 -21.047 -49.928 0.086 3.967 -2.180 H26 6Y6 55 # # 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 6Y6 O9 C9 SING N N 1 6Y6 C54 C11 SING N N 2 6Y6 C9 C8 SING N N 3 6Y6 C11 C53 SING N N 4 6Y6 C11 C10 SING N N 5 6Y6 O7 C7 SING N N 6 6Y6 C8 C7 SING N N 7 6Y6 C8 O8 SING N N 8 6Y6 C7 C6 SING N N 9 6Y6 O10 C10 DOUB N N 10 6Y6 C10 N5 SING N N 11 6Y6 N5 C5 SING N N 12 6Y6 C6 C5 SING N N 13 6Y6 C6 O6 SING N N 14 6Y6 C5 C4 SING N N 15 6Y6 O6 C2 SING N N 16 6Y6 C4 N4 SING N N 17 6Y6 C4 C3 SING N N 18 6Y6 N4 C41 SING Y N 19 6Y6 N4 N41 SING Y N 20 6Y6 C41 C42 DOUB Y N 21 6Y6 N41 N42 DOUB Y N 22 6Y6 C42 N42 SING Y N 23 6Y6 C42 C43 SING N N 24 6Y6 C2 C3 DOUB N N 25 6Y6 C2 C1 SING N N 26 6Y6 C43 O44 SING N N 27 6Y6 O1A C1 DOUB N N 28 6Y6 O44 C45 SING N N 29 6Y6 C1 O1B SING N N 30 6Y6 O1B HOB1 SING N N 31 6Y6 C3 H3 SING N N 32 6Y6 C4 H4 SING N N 33 6Y6 C5 H5 SING N N 34 6Y6 N5 HN5 SING N N 35 6Y6 C6 H6 SING N N 36 6Y6 C7 H7 SING N N 37 6Y6 O7 HO7 SING N N 38 6Y6 C8 H8 SING N N 39 6Y6 O8 HO8 SING N N 40 6Y6 C9 H91 SING N N 41 6Y6 C9 H92 SING N N 42 6Y6 O9 HO9 SING N N 43 6Y6 C41 H14 SING N N 44 6Y6 C43 H15 SING N N 45 6Y6 C43 H16 SING N N 46 6Y6 C45 H17 SING N N 47 6Y6 C45 H18 SING N N 48 6Y6 C45 H19 SING N N 49 6Y6 C11 H11 SING N N 50 6Y6 C53 H21 SING N N 51 6Y6 C53 H22 SING N N 52 6Y6 C53 H23 SING N N 53 6Y6 C54 H24 SING N N 54 6Y6 C54 H25 SING N N 55 6Y6 C54 H26 SING N N 56 # # 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 6Y6 SMILES ACDLabs 12.01 "OC(=O)C2=CC(n1cc(nn1)COC)C(NC(=O)C(C)C)C(O2)C(O)C(O)CO" 6Y6 InChI InChI 1.03 "InChI=1S/C17H26N4O8/c1-8(2)16(25)18-13-10(21-5-9(7-28-3)19-20-21)4-12(17(26)27)29-15(13)14(24)11(23)6-22/h4-5,8,10-11,13-15,22-24H,6-7H2,1-3H3,(H,18,25)(H,26,27)/t10-,11+,13+,14+,15+/m0/s1" 6Y6 InChIKey InChI 1.03 UFINLBROSUXELC-PWRGDLIESA-N 6Y6 SMILES_CANONICAL CACTVS 3.385 "COCc1cn(nn1)[C@H]2C=C(O[C@@H]([C@H](O)[C@H](O)CO)[C@@H]2NC(=O)C(C)C)C(O)=O" 6Y6 SMILES CACTVS 3.385 "COCc1cn(nn1)[CH]2C=C(O[CH]([CH](O)[CH](O)CO)[CH]2NC(=O)C(C)C)C(O)=O" 6Y6 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CC(C)C(=O)N[C@@H]1[C@H](C=C(O[C@H]1[C@@H]([C@@H](CO)O)O)C(=O)O)n2cc(nn2)COC" 6Y6 SMILES "OpenEye OEToolkits" 2.0.7 "CC(C)C(=O)NC1C(C=C(OC1C(C(CO)O)O)C(=O)O)n2cc(nn2)COC" # # 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 6Y6 "SYSTEMATIC NAME" ACDLabs 12.01 ;2,6-anhydro-3,4,5-trideoxy-4-[4-(methoxymethyl)-1H-1,2,3-triazol-1-yl]-5-[(2-methylpropanoyl)amino]-D-glycero-D-galacto -non-2-enonic acid ; 6Y6 "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 ;(2~{R},3~{R},4~{S})-4-[4-(methoxymethyl)-1,2,3-triazol-1-yl]-3-(2-methylpropanoylamino)-2-[(1~{R},2~{R})-1,2,3-tris(oxi danyl)propyl]-3,4-dihydro-2~{H}-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 6Y6 "CARBOHYDRATE ISOMER" D PDB ? 6Y6 "CARBOHYDRATE RING" dihydropyran PDB ? 6Y6 "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 6Y6 "Create component" 2016-07-21 RCSB 6Y6 "Initial release" 2017-07-12 RCSB 6Y6 "Other modification" 2020-04-12 RCSB 6Y6 "Other modification" 2020-07-03 RCSB 6Y6 "Modify name" 2020-07-17 RCSB 6Y6 "Modify synonyms" 2020-07-17 RCSB ##