data_MAT
#

_chem_comp.id                                   MAT
_chem_comp.name                                 "2,4-dideoxy-3-O-methyl-4-(propan-2-ylamino)-alpha-L-threo-pentopyranose"
_chem_comp.type                                 "L-saccharide, alpha linking"
_chem_comp.pdbx_type                            ATOMS
_chem_comp.formula                              "C9 H19 N O3"
_chem_comp.mon_nstd_parent_comp_id              ?
_chem_comp.pdbx_synonyms                        
;2,4-DIDEOXY-4-[2-(PROPYL)AMINO]-3-O-METHYL ALPHA-L-THREO-PENTOPYRANOSIDE;
2,4-dideoxy-3-O-methyl-4-(propan-2-ylamino)-alpha-L-threo-pentose;
2,4-dideoxy-3-O-methyl-4-(propan-2-ylamino)-L-threo-pentose; 2,4-dideoxy-3-O-methyl-4-(propan-2-ylamino)-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                       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  N
_chem_comp.pdbx_ideal_coordinates_details       Corina
_chem_comp.pdbx_ideal_coordinates_missing_flag  N
_chem_comp.pdbx_model_coordinates_db_code       1PIK
_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  MAT  "2,4-DIDEOXY-4-[2-(PROPYL)AMINO]-3-O-METHYL ALPHA-L-THREO-PENTOPYRANOSIDE"  PDB  ?  
2  MAT  "2,4-dideoxy-3-O-methyl-4-(propan-2-ylamino)-alpha-L-threo-pentose"         PDB  ?  
3  MAT  "2,4-dideoxy-3-O-methyl-4-(propan-2-ylamino)-L-threo-pentose"               PDB  ?  
4  MAT  "2,4-dideoxy-3-O-methyl-4-(propan-2-ylamino)-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
MAT  C1   C1   C  0  1  N  N  R  -4.256   9.416  4.913  -2.546   0.864   0.365  C1   MAT   1  
MAT  C2   C2   C  0  1  N  N  N  -3.562  10.089  6.073  -2.046  -0.545   0.696  C2   MAT   2  
MAT  C3   C3   C  0  1  N  N  S  -2.185  10.587  5.682  -0.762  -0.820  -0.092  C3   MAT   3  
MAT  C4   C4   C  0  1  N  N  S  -2.324  11.477  4.447   0.273   0.258   0.245  C4   MAT   4  
MAT  C5   C5   C  0  1  N  N  N  -3.040  10.684  3.344  -0.317   1.636  -0.068  C5   MAT   5  
MAT  C6   C6   C  0  1  N  N  N  -0.875  13.089  3.033   2.662   0.624   0.099  C6   MAT   6  
MAT  C7   C7   C  0  1  N  N  N  -2.126  13.586  2.282   3.231  -0.385   1.099  C7   MAT   7  
MAT  C8   C8   C  0  1  N  N  N   0.135  12.570  2.001   3.723   0.955  -0.952  C8   MAT   8  
MAT  C9   C9   C  0  1  N  N  N  -0.966  10.707  7.737  -0.741  -3.174  -0.543  C9   MAT   9  
MAT  O1   O1   O  0  1  N  Y  N  -3.672   8.217  4.502  -2.865   0.942  -1.026  O1   MAT  10  
MAT  O3   O3   O  0  1  N  N  N  -1.685  11.392  6.721  -0.247  -2.105   0.266  O3   MAT  11  
MAT  N4   N4   N  0  1  N  N  N  -1.010  12.032  4.065   1.483   0.047  -0.561  N4   MAT  12  
MAT  O5   O5   O  0  1  N  N  N  -4.305  10.302  3.821  -1.525   1.815   0.673  O5   MAT  13  
MAT  H1   H1   H  0  1  N  N  N  -5.263   9.158  5.274  -3.436   1.082   0.955  H1   MAT  14  
MAT  H2   H21  H  0  1  N  N  N  -4.169  10.946  6.401  -1.840  -0.617   1.764  H2   MAT  15  
MAT  H22  H22  H  0  1  N  N  N  -3.457   9.363  6.893  -2.806  -1.275   0.420  H22  MAT  16  
MAT  H3   H3   H  0  1  N  N  N  -1.519   9.733  5.487  -0.977  -0.797  -1.161  H3   MAT  17  
MAT  H4   H4   H  0  1  N  N  N  -2.951  12.357  4.653   0.525   0.202   1.304  H4   MAT  18  
MAT  H51  H51  H  0  1  N  N  N  -3.153  11.311  2.447   0.399   2.409   0.210  H51  MAT  19  
MAT  H52  H52  H  0  1  N  N  N  -2.453   9.790  3.087  -0.531   1.705  -1.135  H52  MAT  20  
MAT  H6   H6   H  0  1  N  N  N  -0.576  13.982  3.602   2.375   1.534   0.625  H6   MAT  21  
MAT  H71  H71  H  0  1  N  N  N  -2.863  13.963  3.006   3.518  -1.296   0.573  H71  MAT  22  
MAT  H72  H72  H  0  1  N  N  N  -1.842  14.395  1.593   4.106   0.043   1.588  H72  MAT  23  
MAT  H73  H73  H  0  1  N  N  N  -2.565  12.755  1.711   2.475  -0.621   1.847  H73  MAT  24  
MAT  H81  H81  H  0  1  N  N  N   1.037  12.210  2.518   4.010   0.044  -1.478  H81  MAT  25  
MAT  H82  H82  H  0  1  N  N  N  -0.315  11.744  1.431   3.318   1.673  -1.664  H82  MAT  26  
MAT  H83  H83  H  0  1  N  N  N   0.407  13.384  1.313   4.598   1.383  -0.463  H83  MAT  27  
MAT  H91  H91  H  0  1  N  N  N  -0.623  11.428  8.494  -0.304  -4.115  -0.208  H91  MAT  28  
MAT  H92  H92  H  0  1  N  N  N  -1.622   9.962  8.211  -1.826  -3.226  -0.454  H92  MAT  29  
MAT  H93  H93  H  0  1  N  N  N  -0.097  10.200  7.293  -0.470  -2.998  -1.584  H93  MAT  30  
MAT  HO1  HO1  H  0  1  N  Y  N  -4.164   7.858  3.773  -3.190   1.808  -1.307  HO1  MAT  31  
MAT  HN4  HN4  H  0  1  N  N  N  -0.632  12.426  4.903   1.621  -0.933  -0.756  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  H2   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               11.02  "O(C)C1C(NC(C)C)COC(O)C1"  
MAT  SMILES_CANONICAL  CACTVS                3.352  "CO[C@H]1C[C@H](O)OC[C@@H]1NC(C)C"  
MAT  SMILES            CACTVS                3.352  "CO[CH]1C[CH](O)OC[CH]1NC(C)C"  
MAT  SMILES_CANONICAL  "OpenEye OEToolkits"  1.7.0  "CC(C)N[C@H]1CO[C@H](C[C@@H]1OC)O"  
MAT  SMILES            "OpenEye OEToolkits"  1.7.0  "CC(C)NC1COC(CC1OC)O"  
MAT  InChI             InChI                 1.03   "InChI=1S/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                 1.03   GSIBYRWDWAKORN-XHNCKOQMSA-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
MAT  "SYSTEMATIC NAME"  ACDLabs               11.02  "2,4-dideoxy-3-O-methyl-4-(propan-2-ylamino)-alpha-L-threo-pentopyranose"  
MAT  "SYSTEMATIC NAME"  "OpenEye OEToolkits"  1.6.1  "(2R,4S,5S)-4-methoxy-5-(propan-2-ylamino)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
MAT  "CARBOHYDRATE ISOMER"                  L         PDB  ?  
MAT  "CARBOHYDRATE RING"                    pyranose  PDB  ?  
MAT  "CARBOHYDRATE ANOMER"                  alpha     PDB  ?  
MAT  "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
MAT  "Create component"          1999-07-08  RCSB  
MAT  "Modify descriptor"         2011-06-04  RCSB  
MAT  "Other modification"        2020-07-03  RCSB  
MAT  "Modify name"               2020-07-17  RCSB  
MAT  "Modify synonyms"           2020-07-17  RCSB  
MAT  "Modify internal type"      2020-07-17  RCSB  
MAT  "Modify linking type"       2020-07-17  RCSB  
MAT  "Modify atom id"            2020-07-17  RCSB  
MAT  "Modify component atom id"  2020-07-17  RCSB  
MAT  "Modify leaving atom flag"  2020-07-17  RCSB  
##
