data_AF1 # _chem_comp.id AF1 _chem_comp.name "4,6-dideoxy-4-{[(1S,4S,5S,6S)-4,5,6-trihydroxy-3-(hydroxymethyl)cyclohex-2-en-1-yl]amino}-beta-D-glucopyranose" _chem_comp.type "D-saccharide, beta linking" _chem_comp.pdbx_type ATOMS _chem_comp.formula "C13 H23 N O8" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ;4,6-dideoxy-4-{[(1S,4S,5S,6S)-4,5,6-trihydroxy-3-(hydroxymethyl)cyclohex-2-en-1-yl]amino}-beta-D-glucose; 4,6-dideoxy-4-{[(1S,4S,5S,6S)-4,5,6-trihydroxy-3-(hydroxymethyl)cyclohex-2-en-1-yl]amino}-D-glucose; 4,6-dideoxy-4-{[(1S,4S,5S,6S)-4,5,6-trihydroxy-3-(hydroxymethyl)cyclohex-2-en-1-yl]amino}-glucose ; _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 321.324 _chem_comp.one_letter_code ? _chem_comp.three_letter_code AF1 _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 1BG9 _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 AF1 "4,6-dideoxy-4-{[(1S,4S,5S,6S)-4,5,6-trihydroxy-3-(hydroxymethyl)cyclohex-2-en-1-yl]amino}-beta-D-glucose" PDB ? 2 AF1 "4,6-dideoxy-4-{[(1S,4S,5S,6S)-4,5,6-trihydroxy-3-(hydroxymethyl)cyclohex-2-en-1-yl]amino}-D-glucose" PDB ? 3 AF1 "4,6-dideoxy-4-{[(1S,4S,5S,6S)-4,5,6-trihydroxy-3-(hydroxymethyl)cyclohex-2-en-1-yl]amino}-glucose" 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 AF1 C1 C1 C 0 1 N N R 7.442 42.618 41.677 4.208 0.486 -0.215 C1 AF1 1 AF1 C2 C2 C 0 1 N N R 6.716 43.985 41.719 3.605 -0.705 0.534 C2 AF1 2 AF1 C3 C3 C 0 1 N N S 5.465 43.876 40.900 2.299 -1.120 -0.152 C3 AF1 3 AF1 C4 C4 C 0 1 N N S 5.818 43.598 39.423 1.351 0.083 -0.192 C4 AF1 4 AF1 C5 C5 C 0 1 N N R 6.888 42.436 39.317 2.042 1.243 -0.913 C5 AF1 5 AF1 C6 C6 C 0 1 N N N 7.050 41.443 38.175 1.125 2.468 -0.904 C6 AF1 6 AF1 O1 O1 O 0 1 N Y N 8.413 42.543 42.734 5.397 0.915 0.452 O1 AF1 7 AF1 O2 O2 O 0 1 N N N 6.405 44.268 43.074 4.524 -1.798 0.512 O2 AF1 8 AF1 O3 O3 O 0 1 N N N 4.550 44.975 40.943 1.691 -2.184 0.583 O3 AF1 9 AF1 O5 O5 O 0 1 N N N 7.925 42.400 40.327 3.264 1.559 -0.242 O5 AF1 10 AF1 N4 N4 N 0 1 N N N 4.489 43.189 39.016 0.125 -0.283 -0.914 N4 AF1 11 AF1 C1H C1H C 0 1 N N S 3.844 43.592 37.813 -0.964 -0.593 0.022 C1H AF1 12 AF1 C2H C2H C 0 1 N N S 2.338 43.710 38.000 -1.948 -1.555 -0.646 C2H AF1 13 AF1 C3H C3H C 0 1 N N S 1.713 42.351 37.888 -3.198 -1.661 0.237 C3H AF1 14 AF1 C4H C4H C 0 1 N N S 2.041 41.784 36.475 -3.920 -0.312 0.218 C4H AF1 15 AF1 C5H C5H C 0 1 N N N 3.480 42.074 35.932 -2.950 0.798 0.498 C5H AF1 16 AF1 C6H C6H C 0 1 N N N 4.266 43.026 36.568 -1.664 0.677 0.409 C6H AF1 17 AF1 C7H C7H C 0 1 N N N 4.069 41.351 34.695 -3.506 2.136 0.910 C7H AF1 18 AF1 O2H O2H O 0 1 N N N 2.057 44.225 39.292 -2.311 -1.054 -1.934 O2H AF1 19 AF1 O3H O3H O 0 1 N N N 0.313 42.484 38.130 -2.815 -1.982 1.576 O3H AF1 20 AF1 O4H O4H O 0 1 N N N 1.021 41.040 35.761 -4.512 -0.110 -1.067 O4H AF1 21 AF1 O7H O7H O 0 1 N N N 5.426 40.888 34.843 -2.432 3.052 1.130 O7H AF1 22 AF1 H1 H1 H 0 1 N N N 6.771 41.772 41.886 4.451 0.190 -1.235 H1 AF1 23 AF1 H2 H2 H 0 1 N N N 7.341 44.793 41.311 3.399 -0.420 1.566 H2 AF1 24 AF1 H3 H3 H 0 1 N N N 4.931 43.043 41.380 2.511 -1.452 -1.168 H3 AF1 25 AF1 H4 H4 H 0 1 N N N 6.273 44.408 38.834 1.101 0.383 0.825 H4 AF1 26 AF1 H5 H5 H 0 1 N N N 5.866 42.041 39.219 2.256 0.956 -1.942 H5 AF1 27 AF1 H61 H6 H 0 1 N N N 7.089 41.986 37.219 0.937 2.774 0.125 H61 AF1 28 AF1 H62 H6A H 0 1 N N N 7.982 40.875 38.312 1.603 3.284 -1.445 H62 AF1 29 AF1 H6B H6B H 0 1 N N N 6.196 40.750 38.168 0.180 2.217 -1.386 H6B AF1 30 AF1 HO2 HO2 H 0 1 N Y N 7.208 44.331 43.577 5.376 -1.604 0.926 HO2 AF1 31 AF1 HO3 HO3 H 0 1 N Y N 4.347 45.184 41.847 2.240 -2.977 0.654 HO3 AF1 32 AF1 HN4 HN4 H 0 1 N N N 4.540 42.192 38.953 -0.147 0.446 -1.556 HN4 AF1 33 AF1 H1H H1H H 0 1 N N N 4.249 44.601 37.648 -0.550 -1.062 0.915 H1H AF1 34 AF1 H2H H2H H 0 1 N N N 1.933 44.381 37.229 -1.488 -2.538 -0.749 H2H AF1 35 AF1 H3H H3H H 0 1 N N N 2.109 41.641 38.629 -3.859 -2.435 -0.154 H3H AF1 36 AF1 H4H H4H H 0 1 N N N 1.962 41.267 35.507 -4.702 -0.310 0.977 H4H AF1 37 AF1 H6H H6H H 0 1 N N N 5.198 43.340 36.122 -1.057 1.543 0.627 H6H AF1 38 AF1 H7H H7H H 0 1 N N N 3.438 40.473 34.491 -4.153 2.519 0.120 H7H AF1 39 AF1 H7HA H7HA H 0 0 N N N 4.083 42.092 33.882 -4.082 2.024 1.828 H7HA AF1 40 AF1 HO2H HO2H H 0 0 N N N 1.994 43.508 39.912 -2.934 -1.616 -2.414 HO2H AF1 41 AF1 HO3H HO3H H 0 0 N N N 0.154 42.514 39.066 -3.559 -2.064 2.188 HO3H AF1 42 AF1 HO4H HO4H H 0 0 N N N 0.284 40.877 36.339 -4.988 0.728 -1.154 HO4H AF1 43 AF1 HO7H HO7H H 0 0 N N N 5.822 40.786 33.985 -2.717 3.936 1.398 HO7H AF1 44 AF1 HO1 H23 H 0 1 N Y N 9.287 42.526 42.361 5.834 1.669 0.032 HO1 AF1 45 # # 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 AF1 C1 C2 SING N N 1 AF1 C1 O1 SING N N 2 AF1 C1 O5 SING N N 3 AF1 C1 H1 SING N N 4 AF1 C2 C3 SING N N 5 AF1 C2 O2 SING N N 6 AF1 C2 H2 SING N N 7 AF1 C3 C4 SING N N 8 AF1 C3 O3 SING N N 9 AF1 C3 H3 SING N N 10 AF1 C4 C5 SING N N 11 AF1 C4 N4 SING N N 12 AF1 C4 H4 SING N N 13 AF1 C5 C6 SING N N 14 AF1 C5 O5 SING N N 15 AF1 C5 H5 SING N N 16 AF1 C6 H61 SING N N 17 AF1 C6 H62 SING N N 18 AF1 C6 H6B SING N N 19 AF1 O2 HO2 SING N N 20 AF1 O3 HO3 SING N N 21 AF1 N4 C1H SING N N 22 AF1 N4 HN4 SING N N 23 AF1 C1H C2H SING N N 24 AF1 C1H C6H SING N N 25 AF1 C1H H1H SING N N 26 AF1 C2H C3H SING N N 27 AF1 C2H O2H SING N N 28 AF1 C2H H2H SING N N 29 AF1 C3H C4H SING N N 30 AF1 C3H O3H SING N N 31 AF1 C3H H3H SING N N 32 AF1 C4H C5H SING N N 33 AF1 C4H O4H SING N N 34 AF1 C4H H4H SING N N 35 AF1 C5H C6H DOUB N N 36 AF1 C5H C7H SING N N 37 AF1 C6H H6H SING N N 38 AF1 C7H O7H SING N N 39 AF1 C7H H7H SING N N 40 AF1 C7H H7HA SING N N 41 AF1 O2H HO2H SING N N 42 AF1 O3H HO3H SING N N 43 AF1 O4H HO4H SING N N 44 AF1 O7H HO7H SING N N 45 AF1 O1 HO1 SING N N 46 # # 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 AF1 SMILES ACDLabs 10.04 "OC2C(NC1C=C(CO)C(O)C(O)C1O)C(OC(O)C2O)C" AF1 SMILES_CANONICAL CACTVS 3.341 "C[C@H]1O[C@@H](O)[C@H](O)[C@@H](O)[C@@H]1N[C@H]2C=C(CO)[C@H](O)[C@H](O)[C@H]2O" AF1 SMILES CACTVS 3.341 "C[CH]1O[CH](O)[CH](O)[CH](O)[CH]1N[CH]2C=C(CO)[CH](O)[CH](O)[CH]2O" AF1 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "CC1[C@H]([C@@H]([C@H]([C@@H](O1)O)O)O)N[C@H]2C=C(C([C@@H]([C@H]2O)O)O)CO" AF1 SMILES "OpenEye OEToolkits" 1.5.0 "CC1C(C(C(C(O1)O)O)O)NC2C=C(C(C(C2O)O)O)CO" AF1 InChI InChI 1.03 "InChI=1S/C13H23NO8/c1-4-7(10(18)12(20)13(21)22-4)14-6-2-5(3-15)8(16)11(19)9(6)17/h2,4,6-21H,3H2,1H3/t4-,6+,7-,8?,9+,10+,11+,12-,13-/m1/s1" AF1 InChIKey InChI 1.03 RBZIIHWPZWOIDU-MKXIPYFISA-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 AF1 "SYSTEMATIC NAME" ACDLabs 10.04 "4,6-dideoxy-4-{[(1S,4S,5S,6S)-4,5,6-trihydroxy-3-(hydroxymethyl)cyclohex-2-en-1-yl]amino}-beta-D-glucopyranose" AF1 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "(2R,3R,4S,5S)-6-methyl-5-[[(1S,5S,6S)-4,5,6-trihydroxy-3-(hydroxymethyl)-1-cyclohex-2-enyl]amino]oxane-2,3,4-triol" # # 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 AF1 "CARBOHYDRATE ISOMER" D PDB ? AF1 "CARBOHYDRATE RING" pyranose PDB ? AF1 "CARBOHYDRATE ANOMER" beta PDB ? AF1 "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 AF1 "Create component" 1999-07-08 RCSB AF1 "Modify descriptor" 2011-06-04 RCSB AF1 "Other modification" 2020-07-03 RCSB AF1 "Modify synonyms" 2020-07-17 RCSB AF1 "Modify linking type" 2020-07-17 RCSB AF1 "Modify atom id" 2020-07-17 RCSB AF1 "Modify component atom id" 2020-07-17 RCSB AF1 "Modify leaving atom flag" 2020-07-17 RCSB ##