data_MYG # _chem_comp.id MYG _chem_comp.name "(1R,2R,3R,4R,5R,6S)-2,3,4,5,6-pentahydroxycyclohexyl 2-amino-2-deoxy-alpha-D-glucopyranoside" _chem_comp.type D-saccharide _chem_comp.pdbx_type ATOMS _chem_comp.formula "C12 H23 N O10" _chem_comp.mon_nstd_parent_comp_id PA1 _chem_comp.pdbx_synonyms ;GLUCOSAMINYL-(ALPHA-6)-D-MYO-INOSITOL; (1R,2R,3R,4R,5R,6S)-2,3,4,5,6-pentahydroxycyclohexyl 2-amino-2-deoxy-alpha-D-glucoside; (1R,2R,3R,4R,5R,6S)-2,3,4,5,6-pentahydroxycyclohexyl 2-amino-2-deoxy-D-glucoside; (1R,2R,3R,4R,5R,6S)-2,3,4,5,6-pentahydroxycyclohexyl 2-amino-2-deoxy-glucoside ; _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 1999-07-08 _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 341.312 _chem_comp.one_letter_code ? _chem_comp.three_letter_code MYG _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 1GYM _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 MYG "GLUCOSAMINYL-(ALPHA-6)-D-MYO-INOSITOL" PDB ? 2 MYG "(1R,2R,3R,4R,5R,6S)-2,3,4,5,6-pentahydroxycyclohexyl 2-amino-2-deoxy-alpha-D-glucoside" PDB ? 3 MYG "(1R,2R,3R,4R,5R,6S)-2,3,4,5,6-pentahydroxycyclohexyl 2-amino-2-deoxy-D-glucoside" PDB ? 4 MYG "(1R,2R,3R,4R,5R,6S)-2,3,4,5,6-pentahydroxycyclohexyl 2-amino-2-deoxy-glucoside" 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 MYG C1A C1 C 0 1 N N R 20.429 26.715 102.595 1.489 0.654 1.944 C1A MYG 1 MYG C2A C2 C 0 1 N N R 20.166 28.255 102.773 1.326 0.224 3.404 C2A MYG 2 MYG C3A C3 C 0 1 N N N 21.511 28.983 103.062 -0.124 0.440 3.840 C3A MYG 3 MYG C4A C4 C 0 1 N N R 22.516 28.677 101.933 -1.052 -0.394 2.956 C4A MYG 4 MYG C5A C5 C 0 1 N N S 22.818 27.166 101.944 -0.889 0.035 1.497 C5A MYG 5 MYG C6A C6 C 0 1 N N N 21.541 26.384 101.572 0.560 -0.180 1.060 C6A MYG 6 MYG C1 C7 C 0 1 N N R 22.020 24.330 100.423 0.647 -0.968 -1.092 C1 MYG 7 MYG C2 C8 C 0 1 N N R 21.008 23.153 100.316 1.536 -0.802 -2.327 C2 MYG 8 MYG C3 C9 C 0 1 N N R 21.495 21.946 101.179 1.055 0.410 -3.132 C3 MYG 9 MYG C4 C10 C 0 1 N N S 22.882 21.539 100.684 -0.440 0.244 -3.422 C4 MYG 10 MYG C5 C11 C 0 1 N N R 23.847 22.700 100.973 -1.180 0.001 -2.105 C5 MYG 11 MYG C6 C12 C 0 1 N N N 25.297 22.402 100.469 -2.678 -0.133 -2.381 C6 MYG 12 MYG N2 N8 N 0 1 N N N 19.665 23.620 100.757 2.928 -0.592 -1.906 N2 MYG 13 MYG O1A O1 O 0 1 N N N 19.248 26.081 102.203 2.843 0.452 1.537 O1A MYG 14 MYG O2 O2 O 0 1 N N N 19.562 28.788 101.615 1.661 -1.158 3.533 O2 MYG 15 MYG O3A O3 O 0 1 N N N 21.305 30.400 103.231 -0.459 1.823 3.711 O3A MYG 16 MYG O4A O4 O 0 1 N N N 23.733 29.369 102.183 -2.407 -0.192 3.364 O4A MYG 17 MYG O5A O5 O 0 1 N N N 23.880 26.875 101.044 -1.756 -0.744 0.671 O5A MYG 18 MYG O1 O6 O 0 1 N N N 21.814 24.984 101.668 0.712 0.220 -0.302 O1 MYG 19 MYG O3 O9 O 0 1 N N N 20.604 20.821 101.078 1.780 0.487 -4.361 O3 MYG 20 MYG O4 O10 O 0 1 N N N 23.321 20.357 101.341 -0.940 1.429 -4.043 O4 MYG 21 MYG O5 O11 O 0 1 N N N 23.396 23.870 100.247 -0.701 -1.195 -1.495 O5 MYG 22 MYG O6 O12 O 0 1 N N N 26.115 21.671 101.547 -3.385 -0.218 -1.142 O6 MYG 23 MYG H1A H1 H 0 1 N N N 20.780 26.342 103.585 1.233 1.709 1.846 H1A MYG 24 MYG H2A H2 H 0 1 N N N 19.473 28.408 103.632 1.987 0.819 4.034 H2A MYG 25 MYG H3A H3 H 0 1 N N N 21.936 28.603 104.020 -0.240 0.134 4.880 H3A MYG 26 MYG H4A H4 H 0 1 N N N 22.087 28.993 100.953 -0.796 -1.449 3.055 H4A MYG 27 MYG H5A H5 H 0 1 N N N 23.138 26.854 102.965 -1.145 1.090 1.398 H5A MYG 28 MYG H6 H6 H 0 1 N N N 21.221 26.659 100.539 0.816 -1.235 1.159 H6 MYG 29 MYG H1 H7 H 0 1 N N N 21.844 25.062 99.600 0.996 -1.815 -0.502 H1 MYG 30 MYG H2 H8 H 0 1 N N N 20.938 22.810 99.257 1.473 -1.698 -2.944 H2 MYG 31 MYG H3 H9 H 0 1 N N N 21.521 22.257 102.249 1.217 1.320 -2.554 H3 MYG 32 MYG H4 H10 H 0 1 N N N 22.849 21.325 99.590 -0.590 -0.606 -4.087 H4 MYG 33 MYG H5 H11 H 0 1 N N N 23.859 22.851 102.077 -1.009 0.843 -1.434 H5 MYG 34 MYG H61 H121 H 0 1 N N N 25.290 21.840 99.505 -3.025 0.737 -2.938 H61 MYG 35 MYG H62 H122 H 0 1 N N N 25.810 23.328 100.120 -2.861 -1.034 -2.966 H62 MYG 36 MYG HN21 HN81 H 0 0 N N N 19.001 22.848 100.686 3.198 -1.410 -1.380 HN21 MYG 37 MYG HN22 HN82 H 0 0 N Y N 19.354 24.445 100.244 3.487 -0.590 -2.745 HN22 MYG 38 MYG HO1 HO1 H 0 1 N N N 19.406 25.150 102.095 3.394 0.994 2.118 HO1 MYG 39 MYG HO2 HO2 H 0 1 N N N 19.403 29.718 101.722 1.546 -1.388 4.466 HO2 MYG 40 MYG HO3A HO3 H 0 0 N N N 22.125 30.844 103.407 -1.379 1.915 3.995 HO3A MYG 41 MYG HO4A HO4 H 0 0 N N N 24.352 29.180 101.487 -2.466 -0.475 4.287 HO4A MYG 42 MYG HO5 HO5 H 0 1 N N N 24.066 25.943 101.050 -2.662 -0.527 0.932 HO5 MYG 43 MYG HO3 HO9 H 0 1 N Y N 20.900 20.086 101.603 1.447 1.262 -4.834 HO3 MYG 44 MYG HO4 HO10 H 0 1 N Y N 24.183 20.103 101.033 -1.882 1.282 -4.208 HO4 MYG 45 MYG HO6 HO12 H 0 1 N Y N 26.995 21.490 101.240 -4.313 -0.382 -1.360 HO6 MYG 46 # # 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 MYG C1A C2A SING N N 1 MYG C1A C6A SING N N 2 MYG C1A O1A SING N N 3 MYG C1A H1A SING N N 4 MYG C2A C3A SING N N 5 MYG C2A O2 SING N N 6 MYG C2A H2A SING N N 7 MYG C3A C4A SING N N 8 MYG C3A O3A SING N N 9 MYG C3A H3A SING N N 10 MYG C4A C5A SING N N 11 MYG C4A O4A SING N N 12 MYG C4A H4A SING N N 13 MYG C5A C6A SING N N 14 MYG C5A O5A SING N N 15 MYG C5A H5A SING N N 16 MYG C6A O1 SING N N 17 MYG C6A H6 SING N N 18 MYG C1 C2 SING N N 19 MYG C1 O1 SING N N 20 MYG C1 O5 SING N N 21 MYG C1 H1 SING N N 22 MYG C2 C3 SING N N 23 MYG C2 N2 SING N N 24 MYG C2 H2 SING N N 25 MYG C3 C4 SING N N 26 MYG C3 O3 SING N N 27 MYG C3 H3 SING N N 28 MYG C4 C5 SING N N 29 MYG C4 O4 SING N N 30 MYG C4 H4 SING N N 31 MYG C5 C6 SING N N 32 MYG C5 O5 SING N N 33 MYG C5 H5 SING N N 34 MYG C6 O6 SING N N 35 MYG C6 H61 SING N N 36 MYG C6 H62 SING N N 37 MYG N2 HN21 SING N N 38 MYG N2 HN22 SING N N 39 MYG O1A HO1 SING N N 40 MYG O2 HO2 SING N N 41 MYG O3A HO3A SING N N 42 MYG O4A HO4A SING N N 43 MYG O5A HO5 SING N N 44 MYG O3 HO3 SING N N 45 MYG O4 HO4 SING N N 46 MYG O6 HO6 SING N N 47 # # 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 MYG SMILES ACDLabs 10.04 "O(C1C(O)C(O)C(O)C(O)C1O)C2OC(C(O)C(O)C2N)CO" MYG SMILES_CANONICAL CACTVS 3.341 "N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]1O[C@H]2[C@H](O)[C@H](O)[C@H](O)[C@@H](O)[C@@H]2O" MYG SMILES CACTVS 3.341 "N[CH]1[CH](O)[CH](O)[CH](CO)O[CH]1O[CH]2[CH](O)[CH](O)[CH](O)[CH](O)[CH]2O" MYG SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "C([C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)OC2[C@@H]([C@@H](C([C@H]([C@@H]2O)O)O)O)O)N)O)O)O" MYG SMILES "OpenEye OEToolkits" 1.5.0 "C(C1C(C(C(C(O1)OC2C(C(C(C(C2O)O)O)O)O)N)O)O)O" MYG InChI InChI 1.03 "InChI=1S/C12H23NO10/c13-3-5(16)4(15)2(1-14)22-12(3)23-11-9(20)7(18)6(17)8(19)10(11)21/h2-12,14-21H,1,13H2/t2-,3-,4-,5-,6-,7-,8-,9+,10-,11-,12-/m1/s1" MYG InChIKey InChI 1.03 HEPUIGACZYVUCD-YZRQSVRMSA-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 MYG "SYSTEMATIC NAME" ACDLabs 10.04 "(1R,2R,3R,4R,5R,6S)-2,3,4,5,6-pentahydroxycyclohexyl 2-amino-2-deoxy-alpha-D-glucopyranoside" MYG "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "(1R,2R,4R,5S)-6-[(2R,3R,4R,5S,6R)-3-amino-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycyclohexane-1,2,3,4,5-pentol" MYG "IUPAC CARBOHYDRATE SYMBOL" PDB-CARE 1.0 "glucosaminyl-(alpha-6)-D-myo-inositol" # _pdbx_chem_comp_related.comp_id MYG _pdbx_chem_comp_related.related_comp_id PA1 _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 MYG C4 PA1 C4 "Carbohydrate core" 2 MYG C5 PA1 C5 "Carbohydrate core" 3 MYG C6 PA1 C6 "Carbohydrate core" 4 MYG C1 PA1 C1 "Carbohydrate core" 5 MYG C2 PA1 C2 "Carbohydrate core" 6 MYG C3 PA1 C3 "Carbohydrate core" 7 MYG N2 PA1 N2 "Carbohydrate core" 8 MYG O4 PA1 O4 "Carbohydrate core" 9 MYG O5 PA1 O5 "Carbohydrate core" 10 MYG O6 PA1 O6 "Carbohydrate core" 11 MYG O1 PA1 O1 "Carbohydrate core" 12 MYG O3 PA1 O3 "Carbohydrate core" 13 MYG H4 PA1 H4 "Carbohydrate core" 14 MYG H5 PA1 H5 "Carbohydrate core" 15 MYG H61 PA1 H61 "Carbohydrate core" 16 MYG H62 PA1 H62 "Carbohydrate core" 17 MYG H1 PA1 H1 "Carbohydrate core" 18 MYG H2 PA1 H2 "Carbohydrate core" 19 MYG H3 PA1 H3 "Carbohydrate core" 20 MYG HN21 PA1 HN21 "Carbohydrate core" 21 MYG HN22 PA1 HN22 "Carbohydrate core" 22 MYG HO4 PA1 HO4 "Carbohydrate core" 23 MYG HO6 PA1 HO6 "Carbohydrate core" 24 MYG HO3 PA1 HO3 "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 MYG "CARBOHYDRATE ISOMER" D PDB ? MYG "CARBOHYDRATE RING" pyranose PDB ? MYG "CARBOHYDRATE ANOMER" alpha PDB ? MYG "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 MYG "Create component" 1999-07-08 RCSB MYG "Modify descriptor" 2011-06-04 RCSB MYG "Other modification" 2020-07-03 RCSB MYG "Modify parent residue" 2020-07-17 RCSB MYG "Modify name" 2020-07-17 RCSB MYG "Modify synonyms" 2020-07-17 RCSB MYG "Modify internal type" 2020-07-17 RCSB MYG "Modify linking type" 2020-07-17 RCSB MYG "Modify atom id" 2020-07-17 RCSB MYG "Modify component atom id" 2020-07-17 RCSB MYG "Modify leaving atom flag" 2020-07-17 RCSB ##