data_MAT
# 
_chem_comp.id                                    MAT 
_chem_comp.name                                  "2,4-DIDEOXY-4-[2-(PROPYL)AMINO]-3-O-METHYL ALPHA-L-THREO-PENTOPYRANOSIDE" 
_chem_comp.type                                  L-SACCHARIDE 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C9 H19 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                        189.252 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     MAT 
_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                  RCSB 
# 
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 
MAT C1  C1  C 0 1 N N R -4.256 9.416  4.913  0.479  -0.255 -2.086 C1  MAT 1  
MAT C2  C2  C 0 1 N N N -3.562 10.089 6.073  0.518  0.557  -0.791 C2  MAT 2  
MAT C3  C3  C 0 1 N N S -2.185 10.587 5.682  -0.112 1.936  -0.982 C3  MAT 3  
MAT C4  C4  C 0 1 N N S -2.324 11.477 4.447  0.429  2.646  -2.232 C4  MAT 4  
MAT C5  C5  C 0 1 N N N -3.040 10.684 3.344  0.428  1.697  -3.436 C5  MAT 5  
MAT C6  C6  C 0 1 N N N -0.875 13.089 3.033  2.287  3.870  -3.139 C6  MAT 6  
MAT C7  C7  C 0 1 N N N -2.126 13.586 2.282  3.704  4.345  -2.852 C7  MAT 7  
MAT C8  C8  C 0 1 N N N 0.135  12.570 2.001  1.351  5.034  -3.430 C8  MAT 8  
MAT C9  C9  C 0 1 N N N -0.966 10.707 7.737  -2.184 3.007  -1.297 C9  MAT 9  
MAT O1  O1  O 0 1 N Y N ?      ?      ?      1.167  -1.481 -1.854 O1  MAT 10 
MAT O3  O3  O 0 1 N N N -1.685 11.392 6.721  -1.524 1.763  -1.115 O3  MAT 11 
MAT N4  N4  N 0 1 N N N -1.010 12.032 4.065  1.786  3.140  -1.985 N4  MAT 12 
MAT O5  O5  O 0 1 N N N -4.305 10.302 3.821  1.105  0.474  -3.141 O5  MAT 13 
MAT H1  H1  H 0 1 N N N -5.197 9.117  5.429  -0.548 -0.505 -2.374 H1  MAT 14 
MAT H21 1H2 H 0 1 N N N -4.185 10.907 6.502  1.560  0.674  -0.469 H21 MAT 15 
MAT H22 2H2 H 0 1 N N N -3.516 9.421  6.964  0.003  -0.000 0.001  H22 MAT 16 
MAT H3  H3  H 0 1 N N N -1.510 9.721  5.484  0.044  2.547  -0.086 H3  MAT 17 
MAT H4  H4  H 0 1 N N N -2.959 12.369 4.655  -0.206 3.507  -2.472 H4  MAT 18 
MAT H51 1H5 H 0 1 N N N -3.096 11.244 2.381  -0.597 1.470  -3.754 H51 MAT 19 
MAT H52 2H5 H 0 1 N N N -2.439 9.817  2.980  0.931  2.159  -4.293 H52 MAT 20 
MAT H6  H6  H 0 1 N N N -0.571 13.993 3.609  2.295  3.186  -3.995 H6  MAT 21 
MAT H71 1H7 H 0 1 N N N -2.859 13.963 3.031  4.116  4.885  -3.711 H71 MAT 22 
MAT H72 2H7 H 0 1 N N N -1.884 14.343 1.500  3.734  5.012  -1.984 H72 MAT 23 
MAT H73 3H7 H 0 1 N N N -2.560 12.808 1.610  4.362  3.496  -2.638 H73 MAT 24 
MAT H81 1H8 H 0 1 N N N 1.039  12.210 2.544  0.334  4.675  -3.626 H81 MAT 25 
MAT H82 2H8 H 0 1 N N N -0.299 11.792 1.329  1.687  5.595  -4.308 H82 MAT 26 
MAT H83 3H8 H 0 1 N N N 0.377  13.327 1.219  1.298  5.727  -2.583 H83 MAT 27 
MAT H91 1H9 H 0 1 N N N -0.569 11.345 8.560  -3.259 2.875  -1.157 H91 MAT 28 
MAT H92 2H9 H 0 1 N N N -1.591 9.885  8.158  -1.980 3.385  -2.303 H92 MAT 29 
MAT H93 3H9 H 0 1 N N N -0.138 10.112 7.283  -1.808 3.720  -0.560 H93 MAT 30 
MAT HO1 HO1 H 0 1 N N N -0.436 -0.423 -0.729 1.901  -1.277 -1.253 HO1 MAT 31 
MAT HN4 HN4 H 0 1 N N N -0.410 11.253 3.793  2.396  2.348  -1.794 HN4 MAT 32 
# 
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 
MAT C1 C2  SING N N 1  
MAT C1 O1  SING N N 2  
MAT C1 O5  SING N N 3  
MAT C1 H1  SING N N 4  
MAT C2 C3  SING N N 5  
MAT C2 H21 SING N N 6  
MAT C2 H22 SING N N 7  
MAT C3 C4  SING N N 8  
MAT C3 O3  SING N N 9  
MAT C3 H3  SING N N 10 
MAT C4 C5  SING N N 11 
MAT C4 N4  SING N N 12 
MAT C4 H4  SING N N 13 
MAT C5 O5  SING N N 14 
MAT C5 H51 SING N N 15 
MAT C5 H52 SING N N 16 
MAT C6 C7  SING N N 17 
MAT C6 C8  SING N N 18 
MAT C6 N4  SING N N 19 
MAT C6 H6  SING N N 20 
MAT C7 H71 SING N N 21 
MAT C7 H72 SING N N 22 
MAT C7 H73 SING N N 23 
MAT C8 H81 SING N N 24 
MAT C8 H82 SING N N 25 
MAT C8 H83 SING N N 26 
MAT C9 O3  SING N N 27 
MAT C9 H91 SING N N 28 
MAT C9 H92 SING N N 29 
MAT C9 H93 SING N N 30 
MAT O1 HO1 SING N N 31 
MAT N4 HN4 SING N N 32 
# 
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 
MAT SMILES           ACDLabs              10.04 O(C)C1C(NC(C)C)COC(O)C1                                                              
MAT InChI            InChI                1.02b InChI=1/C9H19NO3/c1-6(2)10-7-5-13-9(11)4-8(7)12-3/h6-11H,4-5H2,1-3H3/t7-,8-,9+/m0/s1 
MAT InChIKey         InChI                1.02b GSIBYRWDWAKORN-XHNCKOQMBE                                                            
MAT SMILES_CANONICAL CACTVS               3.341 CO[C@H]1C[C@H](O)OC[C@@H]1NC(C)C                                                     
MAT SMILES           CACTVS               3.341 CO[CH]1C[CH](O)OC[CH]1NC(C)C                                                         
MAT SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 CC(C)N[C@H]1CO[C@H](C[C@@H]1OC)O                                                     
MAT SMILES           "OpenEye OEToolkits" 1.5.0 CC(C)NC1COC(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 
MAT "SYSTEMATIC NAME" ACDLabs              10.04 2,4-dideoxy-3-O-methyl-4-[(1-methylethyl)amino]-alpha-L-threo-pentopyranose 
MAT "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 (2R,4S,5S)-4-methoxy-5-(propan-2-ylamino)oxan-2-ol                          
# 
