data_EMP # _chem_comp.id EMP _chem_comp.name "2,4-dideoxy-4-(ethylamino)-3-O-methyl-alpha-L-threo-pentopyranose" _chem_comp.type "L-saccharide, alpha linking" _chem_comp.pdbx_type ATOMS _chem_comp.formula "C8 H17 N O3" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ;2,4-DIDEOXY-4-(ETHYLAMINO)-3-O-METHYL ALPHA-L-THREO-PENTOPYRANOSIDE; 2,4-dideoxy-4-(ethylamino)-3-O-methyl-alpha-L-threo-pentose; 2,4-dideoxy-4-(ethylamino)-3-O-methyl-L-threo-pentose; 2,4-dideoxy-4-(ethylamino)-3-O-methyl-threo-pentose ; _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 175.225 _chem_comp.one_letter_code ? _chem_comp.three_letter_code EMP _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag Y _chem_comp.pdbx_ideal_coordinates_details ? _chem_comp.pdbx_ideal_coordinates_missing_flag N _chem_comp.pdbx_model_coordinates_db_code ? _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 EMP "2,4-DIDEOXY-4-(ETHYLAMINO)-3-O-METHYL ALPHA-L-THREO-PENTOPYRANOSIDE" PDB ? 2 EMP "2,4-dideoxy-4-(ethylamino)-3-O-methyl-alpha-L-threo-pentose" PDB ? 3 EMP "2,4-dideoxy-4-(ethylamino)-3-O-methyl-L-threo-pentose" PDB ? 4 EMP "2,4-dideoxy-4-(ethylamino)-3-O-methyl-threo-pentose" 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 EMP C1 C1 C 0 1 N N R 2.816 10.862 -1.315 0.479 -0.255 -2.086 C1 EMP 1 EMP C2 C2 C 0 1 N N N 3.526 10.799 0.045 0.518 0.557 -0.791 C2 EMP 2 EMP C3 C3 C 0 1 N N S 4.951 10.242 -0.123 -0.112 1.936 -0.982 C3 EMP 3 EMP C4 C4 C 0 1 N N S 5.749 10.987 -1.208 0.429 2.646 -2.232 C4 EMP 4 EMP C5 C5 C 0 1 N N N 4.928 10.944 -2.508 0.428 1.697 -3.436 C5 EMP 5 EMP C6 C6 C 0 1 N N N 8.078 10.950 -2.267 2.294 3.852 -3.147 C6 EMP 6 EMP C7 C7 C 0 1 N N N 7.925 10.283 -3.643 3.664 4.385 -2.895 C7 EMP 7 EMP C8 C8 C 0 1 N N N 5.655 9.229 1.933 -2.184 3.007 -1.297 C8 EMP 8 EMP O1 O1 O 0 1 N Y N ? ? ? 1.167 -1.481 -1.854 O1 EMP 9 EMP O3 O3 O 0 1 N N N 5.666 10.359 1.084 -1.524 1.763 -1.115 O3 EMP 10 EMP N4 N4 N 0 1 N N N 7.130 10.459 -1.249 1.786 3.140 -1.985 N4 EMP 11 EMP O5 O5 O 0 1 N N N 3.647 11.504 -2.266 1.105 0.474 -3.141 O5 EMP 12 EMP H1 H1 H 0 1 N N N 1.946 11.459 -1.674 -0.548 -0.505 -2.374 H1 EMP 13 EMP H2 H21 H 0 1 N N N 3.523 11.786 0.561 1.560 0.674 -0.469 H2 EMP 14 EMP H22 H22 H 0 1 N N N 2.938 10.219 0.794 0.003 -0.000 0.001 H22 EMP 15 EMP H3 H3 H 0 1 N N N 4.835 9.174 -0.423 0.044 2.547 -0.086 H3 EMP 16 EMP H4 H4 H 0 1 N N N 5.897 12.072 -0.998 -0.206 3.507 -2.472 H4 EMP 17 EMP H51 H51 H 0 1 N N N 5.453 11.438 -3.358 -0.597 1.470 -3.754 H51 EMP 18 EMP H52 H52 H 0 1 N N N 4.867 9.916 -2.937 0.931 2.159 -4.293 H52 EMP 19 EMP H61 H61 H 0 1 N N N 9.127 10.854 -1.901 2.303 3.154 -3.989 H61 EMP 20 EMP H62 H62 H 0 1 N N N 8.010 12.058 -2.361 1.597 4.665 -3.371 H62 EMP 21 EMP H71 H71 H 0 1 N N N 8.641 10.654 -4.412 3.659 5.098 -2.064 H71 EMP 22 EMP H72 H72 H 0 1 N N N 7.993 9.174 -3.548 4.363 3.572 -2.669 H72 EMP 23 EMP H73 H73 H 0 1 N N N 6.875 10.378 -4.008 4.029 4.908 -3.787 H73 EMP 24 EMP H81 H81 H 0 1 N N N 6.221 9.321 2.889 -3.259 2.875 -1.157 H81 EMP 25 EMP H82 H82 H 0 1 N N N 4.602 8.930 2.147 -1.980 3.385 -2.303 H82 EMP 26 EMP H83 H83 H 0 1 N N N 6.009 8.333 1.371 -1.808 3.720 -0.560 H83 EMP 27 EMP HO1 HO1 H 0 1 N Y N -0.439 0.039 -0.841 1.901 -1.277 -1.253 HO1 EMP 28 EMP HN4 HN4 H 0 1 N N N 7.084 9.442 -1.314 1.769 3.768 -1.183 HN4 EMP 29 # # 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 EMP C1 C2 SING N N 1 EMP C1 O1 SING N N 2 EMP C1 O5 SING N N 3 EMP C1 H1 SING N N 4 EMP C2 C3 SING N N 5 EMP C2 H2 SING N N 6 EMP C2 H22 SING N N 7 EMP C3 C4 SING N N 8 EMP C3 O3 SING N N 9 EMP C3 H3 SING N N 10 EMP C4 C5 SING N N 11 EMP C4 N4 SING N N 12 EMP C4 H4 SING N N 13 EMP C5 O5 SING N N 14 EMP C5 H51 SING N N 15 EMP C5 H52 SING N N 16 EMP C6 C7 SING N N 17 EMP C6 N4 SING N N 18 EMP C6 H61 SING N N 19 EMP C6 H62 SING N N 20 EMP C7 H71 SING N N 21 EMP C7 H72 SING N N 22 EMP C7 H73 SING N N 23 EMP C8 O3 SING N N 24 EMP C8 H81 SING N N 25 EMP C8 H82 SING N N 26 EMP C8 H83 SING N N 27 EMP O1 HO1 SING N N 28 EMP N4 HN4 SING N N 29 # # 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 EMP SMILES ACDLabs 10.04 "O(C)C1C(NCC)COC(O)C1" EMP SMILES_CANONICAL CACTVS 3.341 "CCN[C@H]1CO[C@@H](O)C[C@@H]1OC" EMP SMILES CACTVS 3.341 "CCN[CH]1CO[CH](O)C[CH]1OC" EMP SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "CCN[C@H]1CO[C@H](C[C@@H]1OC)O" EMP SMILES "OpenEye OEToolkits" 1.5.0 "CCNC1COC(CC1OC)O" EMP InChI InChI 1.03 "InChI=1S/C8H17NO3/c1-3-9-6-5-12-8(10)4-7(6)11-2/h6-10H,3-5H2,1-2H3/t6-,7-,8+/m0/s1" EMP InChIKey InChI 1.03 OSWHMLHEYCWQRU-BIIVOSGPSA-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 EMP "SYSTEMATIC NAME" ACDLabs 10.04 "2,4-dideoxy-4-(ethylamino)-3-O-methyl-alpha-L-threo-pentopyranose" EMP "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "(2R,4S,5S)-5-ethylamino-4-methoxy-oxan-2-ol" # # 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 EMP "CARBOHYDRATE ISOMER" L PDB ? EMP "CARBOHYDRATE RING" pyranose PDB ? EMP "CARBOHYDRATE ANOMER" alpha PDB ? EMP "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 EMP "Create component" 1999-07-08 EBI EMP "Modify descriptor" 2011-06-04 RCSB EMP "Other modification" 2020-07-03 RCSB EMP "Modify name" 2020-07-17 RCSB EMP "Modify synonyms" 2020-07-17 RCSB EMP "Modify internal type" 2020-07-17 RCSB EMP "Modify linking type" 2020-07-17 RCSB EMP "Modify atom id" 2020-07-17 RCSB EMP "Modify component atom id" 2020-07-17 RCSB EMP "Modify leaving atom flag" 2020-07-17 RCSB ##