data_EMP
# 
_chem_comp.id                                    EMP 
_chem_comp.name                                  "2,4-DIDEOXY-4-(ETHYLAMINO)-3-O-METHYL ALPHA-L-THREO-PENTOPYRANOSIDE" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C8 H17 N O3" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     1999-07-08 
_chem_comp.pdbx_modified_date                    2008-10-14 
_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_
_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 N 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 H21 1H2 H 0 1 N N N 3.523  11.786 0.561  1.560  0.674  -0.469 H21 EMP 14 
EMP H22 2H2 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 1H5 H 0 1 N N N 5.453  11.438 -3.358 -0.597 1.470  -3.754 H51 EMP 18 
EMP H52 2H5 H 0 1 N N N 4.867  9.916  -2.937 0.931  2.159  -4.293 H52 EMP 19 
EMP H61 1H6 H 0 1 N N N 9.127  10.854 -1.901 2.303  3.154  -3.989 H61 EMP 20 
EMP H62 2H6 H 0 1 N N N 8.010  12.058 -2.361 1.597  4.665  -3.371 H62 EMP 21 
EMP H71 1H7 H 0 1 N N N 8.641  10.654 -4.412 3.659  5.098  -2.064 H71 EMP 22 
EMP H72 2H7 H 0 1 N N N 7.993  9.174  -3.548 4.363  3.572  -2.669 H72 EMP 23 
EMP H73 3H7 H 0 1 N N N 6.875  10.378 -4.008 4.029  4.908  -3.787 H73 EMP 24 
EMP H81 1H8 H 0 1 N N N 6.221  9.321  2.889  -3.259 2.875  -1.157 H81 EMP 25 
EMP H82 2H8 H 0 1 N N N 4.602  8.930  2.147  -1.980 3.385  -2.303 H82 EMP 26 
EMP H83 3H8 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 N 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 H21 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 InChI            InChI                1.02b InChI=1/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                1.02b OSWHMLHEYCWQRU-BIIVOSGPBX                                                         
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                                                                  
# 
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                       
# 
