data_MGS # _chem_comp.id MGS _chem_comp.name "methyl 4,6-dideoxy-4-{[(2R)-2,4-dihydroxybutanoyl]amino}-2-O-methyl-alpha-D-mannopyranoside" _chem_comp.type D-saccharide _chem_comp.pdbx_type ATOMS _chem_comp.formula "C12 H23 N O7" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ;1,2-O-DIMETHYL-4-[2,4-DIHYDROXY-BUTYRAMIDO]-4,6-DIDEOXY-ALPHA-D-MANNOPYRANOSIDE; methyl 4,6-dideoxy-4-{[(2R)-2,4-dihydroxybutanoyl]amino}-2-O-methyl-alpha-D-mannoside; methyl 4,6-dideoxy-4-{[(2R)-2,4-dihydroxybutanoyl]amino}-2-O-methyl-D-mannoside; methyl 4,6-dideoxy-4-{[(2R)-2,4-dihydroxybutanoyl]amino}-2-O-methyl-mannoside ; _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2000-06-26 _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 293.314 _chem_comp.one_letter_code ? _chem_comp.three_letter_code MGS _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag N _chem_comp.pdbx_ideal_coordinates_details ? _chem_comp.pdbx_ideal_coordinates_missing_flag N _chem_comp.pdbx_model_coordinates_db_code 1F4X _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 MGS "1,2-O-DIMETHYL-4-[2,4-DIHYDROXY-BUTYRAMIDO]-4,6-DIDEOXY-ALPHA-D-MANNOPYRANOSIDE" PDB ? 2 MGS "methyl 4,6-dideoxy-4-{[(2R)-2,4-dihydroxybutanoyl]amino}-2-O-methyl-alpha-D-mannoside" PDB ? 3 MGS "methyl 4,6-dideoxy-4-{[(2R)-2,4-dihydroxybutanoyl]amino}-2-O-methyl-D-mannoside" PDB ? 4 MGS "methyl 4,6-dideoxy-4-{[(2R)-2,4-dihydroxybutanoyl]amino}-2-O-methyl-mannoside" 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 MGS C1 C1 C 0 1 N N S -7.807 -21.735 18.311 0.195 -0.376 3.294 C1 MGS 1 MGS O1 O1 O 0 1 N N N -8.347 -21.812 19.604 0.545 -1.753 3.143 O1 MGS 2 MGS C7 C7 C 0 1 N N N -8.254 -23.153 20.144 1.833 -1.919 3.739 C7 MGS 3 MGS C2 C2 C 0 1 N N S -8.233 -20.447 17.630 -1.183 -0.131 2.676 C2 MGS 4 MGS O2 O2 O 0 1 N N N -7.569 -20.270 16.369 -1.525 1.250 2.798 O2 MGS 5 MGS C8 C8 C 0 1 N N N -6.185 -19.998 16.649 -2.218 1.395 4.039 C8 MGS 6 MGS C3 C3 C 0 1 N N S -9.753 -20.431 17.362 -1.144 -0.520 1.195 C3 MGS 7 MGS O3 O3 O 0 1 N N N -10.082 -19.301 16.518 -2.376 -0.159 0.568 O3 MGS 8 MGS C4 C4 C 0 1 N N S -10.111 -21.719 16.625 0.013 0.226 0.523 C4 MGS 9 MGS N4 N4 N 0 1 N N N -11.586 -21.905 16.402 0.167 -0.242 -0.855 N4 MGS 10 MGS C9 C9 C 0 1 N N N -11.890 -21.668 15.141 0.646 0.589 -1.801 C9 MGS 11 MGS O9 O9 O 0 1 N N N -10.945 -21.386 14.422 0.951 1.726 -1.510 O9 MGS 12 MGS C5 C5 C 0 1 N N R -9.541 -22.981 17.283 1.301 -0.045 1.303 C5 MGS 13 MGS O5 O5 O 0 1 N N N -8.093 -22.895 17.525 1.168 0.435 2.639 O5 MGS 14 MGS C6 C6 C 0 1 N N N -9.851 -24.236 16.434 2.468 0.670 0.620 C6 MGS 15 MGS C12 C12 C 0 1 N N N -15.128 -23.014 13.698 -0.396 -0.817 -5.206 C12 MGS 16 MGS O12 O12 O 0 1 N N N -16.024 -22.906 14.807 -1.668 -1.222 -5.716 O12 MGS 17 MGS C11 C11 C 0 1 N N N -13.846 -23.038 14.439 -0.557 -0.327 -3.765 C11 MGS 18 MGS C10 C10 C 0 1 N N R -13.131 -21.691 14.241 0.804 0.106 -3.219 C10 MGS 19 MGS O10 O10 O 0 1 N N N -13.857 -20.494 14.214 1.327 1.163 -4.027 O10 MGS 20 MGS H1 HC1 H 0 1 N N N -6.696 -21.712 18.409 0.166 -0.123 4.354 H1 MGS 21 MGS HC71 HC71 H 0 0 N N N -8.683 -23.214 21.171 2.145 -2.960 3.648 HC71 MGS 22 MGS HC72 HC72 H 0 0 N N N -8.723 -23.899 19.462 2.554 -1.278 3.231 HC72 MGS 23 MGS HC73 HC73 H 0 0 N N N -7.205 -23.529 20.118 1.784 -1.646 4.793 HC73 MGS 24 MGS H2 HC2 H 0 1 N N N -7.954 -19.621 18.326 -1.926 -0.738 3.193 H2 MGS 25 MGS HC81 HC81 H 0 0 N N N -5.669 -19.860 15.669 -2.501 2.439 4.177 HC81 MGS 26 MGS HC82 HC82 H 0 0 N N N -6.041 -19.136 17.342 -3.114 0.774 4.030 HC82 MGS 27 MGS HC83 HC83 H 0 0 N N N -5.707 -20.777 17.287 -1.568 1.084 4.857 HC83 MGS 28 MGS H3 HC3 H 0 1 N N N -10.315 -20.351 18.321 -0.988 -1.595 1.103 H3 MGS 29 MGS HO3 HO3 H 0 1 N Y N -11.017 -19.291 16.353 -3.075 -0.651 1.021 HO3 MGS 30 MGS H4 HC4 H 0 1 N N N -9.623 -21.584 15.631 -0.194 1.296 0.523 H4 MGS 31 MGS HN4 HN4 H 0 1 N N N -12.322 -22.171 17.055 -0.076 -1.152 -1.088 HN4 MGS 32 MGS H5 HC5 H 0 1 N N N -10.043 -23.066 18.274 1.495 -1.117 1.321 H5 MGS 33 MGS H61 HC61 H 0 1 N N N -9.436 -25.153 16.912 3.388 0.474 1.171 H61 MGS 34 MGS H62 HC62 H 0 1 N N N -10.942 -24.335 16.230 2.571 0.304 -0.401 H62 MGS 35 MGS HC63 HC63 H 0 0 N N N -9.492 -24.121 15.384 2.277 1.743 0.603 HC63 MGS 36 MGS H121 H121 H 0 0 N N N -15.309 -23.862 12.998 0.001 -0.010 -5.822 H121 MGS 37 MGS H122 H122 H 0 0 N N N -15.226 -22.234 12.906 0.289 -1.663 -5.227 H122 MGS 38 MGS HO12 HO12 H 0 0 N N N -16.846 -22.890 14.331 -1.522 -1.523 -6.623 HO12 MGS 39 MGS H111 H111 H 0 0 N N N -13.982 -23.293 15.515 -0.955 -1.133 -3.150 H111 MGS 40 MGS H112 H112 H 0 0 N N N -13.206 -23.905 14.153 -1.243 0.519 -3.744 H112 MGS 41 MGS HC10 HC10 H 0 0 N N N -12.860 -21.681 13.159 1.491 -0.739 -3.241 HC10 MGS 42 MGS HO10 HO10 H 0 0 N N N -14.626 -20.508 13.656 0.691 1.891 -3.981 HO10 MGS 43 # # 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 MGS C1 O1 SING N N 1 MGS C1 C2 SING N N 2 MGS C1 O5 SING N N 3 MGS C1 H1 SING N N 4 MGS O1 C7 SING N N 5 MGS C7 HC71 SING N N 6 MGS C7 HC72 SING N N 7 MGS C7 HC73 SING N N 8 MGS C2 O2 SING N N 9 MGS C2 C3 SING N N 10 MGS C2 H2 SING N N 11 MGS O2 C8 SING N N 12 MGS C8 HC81 SING N N 13 MGS C8 HC82 SING N N 14 MGS C8 HC83 SING N N 15 MGS C3 O3 SING N N 16 MGS C3 C4 SING N N 17 MGS C3 H3 SING N N 18 MGS O3 HO3 SING N N 19 MGS C4 N4 SING N N 20 MGS C4 C5 SING N N 21 MGS C4 H4 SING N N 22 MGS N4 C9 SING N N 23 MGS N4 HN4 SING N N 24 MGS C9 O9 DOUB N N 25 MGS C9 C10 SING N N 26 MGS C5 O5 SING N N 27 MGS C5 C6 SING N N 28 MGS C5 H5 SING N N 29 MGS C6 H61 SING N N 30 MGS C6 H62 SING N N 31 MGS C6 HC63 SING N N 32 MGS C12 O12 SING N N 33 MGS C12 C11 SING N N 34 MGS C12 H121 SING N N 35 MGS C12 H122 SING N N 36 MGS O12 HO12 SING N N 37 MGS C11 C10 SING N N 38 MGS C11 H111 SING N N 39 MGS C11 H112 SING N N 40 MGS C10 O10 SING N N 41 MGS C10 HC10 SING N N 42 MGS O10 HO10 SING N N 43 # # 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 MGS SMILES ACDLabs 10.04 "O=C(NC1C(OC(OC)C(OC)C1O)C)C(O)CCO" MGS SMILES_CANONICAL CACTVS 3.341 "CO[C@H]1O[C@H](C)[C@@H](NC(=O)[C@H](O)CCO)[C@H](O)[C@@H]1OC" MGS SMILES CACTVS 3.341 "CO[CH]1O[CH](C)[CH](NC(=O)[CH](O)CCO)[CH](O)[CH]1OC" MGS SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "C[C@@H]1[C@H]([C@@H]([C@@H]([C@H](O1)OC)OC)O)NC(=O)[C@@H](CCO)O" MGS SMILES "OpenEye OEToolkits" 1.5.0 "CC1C(C(C(C(O1)OC)OC)O)NC(=O)C(CCO)O" MGS InChI InChI 1.03 "InChI=1S/C12H23NO7/c1-6-8(13-11(17)7(15)4-5-14)9(16)10(18-2)12(19-3)20-6/h6-10,12,14-16H,4-5H2,1-3H3,(H,13,17)/t6-,7-,8-,9+,10+,12+/m1/s1" MGS InChIKey InChI 1.03 NGGZJRAGGXAXNO-DZXYHILESA-N # # 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 MGS "SYSTEMATIC NAME" ACDLabs 10.04 "methyl 4,6-dideoxy-4-{[(2R)-2,4-dihydroxybutanoyl]amino}-2-O-methyl-alpha-D-mannopyranoside" MGS "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "(2R)-2,4-dihydroxy-N-[(2R,3S,4S,5S,6S)-4-hydroxy-5,6-dimethoxy-2-methyl-oxan-3-yl]butanamide" # # 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 MGS "CARBOHYDRATE ISOMER" D PDB ? MGS "CARBOHYDRATE RING" pyranose PDB ? MGS "CARBOHYDRATE ANOMER" alpha PDB ? MGS "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 MGS "Create component" 2000-06-26 RCSB MGS "Modify descriptor" 2011-06-04 RCSB MGS "Other modification" 2020-07-03 RCSB MGS "Modify name" 2020-07-17 RCSB MGS "Modify synonyms" 2020-07-17 RCSB MGS "Modify internal type" 2020-07-17 RCSB MGS "Modify linking type" 2020-07-17 RCSB MGS "Modify atom id" 2020-07-17 RCSB MGS "Modify component atom id" 2020-07-17 RCSB MGS "Modify leaving atom flag" 2020-07-17 RCSB ##