data_MDA
# 
_chem_comp.id                                    MDA 
_chem_comp.name                                  "2,6-DIDEOXY-3 C-METHYL-D-RIBOPYRANOSIDE" 
_chem_comp.type                                  D-SACCHARIDE 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C7 H14 O4" 
_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                         DDB 
_chem_comp.formula_weight                        162.184 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     MDA 
_chem_comp.pdbx_model_coordinates_details        ? 
_chem_comp.pdbx_model_coordinates_missing_flag   N 
_chem_comp.pdbx_ideal_coordinates_details        ? 
_chem_comp.pdbx_ideal_coordinates_missing_flag   N 
_chem_comp.pdbx_model_coordinates_db_code        146D 
_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 
MDA C1     C1     C 0 1 N N R 6.275 6.378 16.542 -0.263 -0.237 1.663  C1     MDA 1  
MDA C2     C2     C 0 1 N N N 6.252 7.703 15.769 -1.316 0.420  0.767  C2     MDA 2  
MDA C3     C3     C 0 1 N N S 6.493 7.499 14.255 -1.034 0.045  -0.691 C3     MDA 3  
MDA C4     C4     C 0 1 N N R 7.845 6.775 14.102 0.418  0.407  -1.018 C4     MDA 4  
MDA C5     C5     C 0 1 N N R 7.804 5.456 14.900 1.339  -0.250 0.011  C5     MDA 5  
MDA C6     C6     C 0 1 N N N 9.188 4.736 14.785 2.795  0.076  -0.326 C6     MDA 6  
MDA "C3'"  "C3'"  C 0 1 N N N 6.520 8.838 13.483 -1.977 0.823  -1.612 "C3'"  MDA 7  
MDA O1     O1     O 0 1 N Y N 6.078 6.631 17.942 -0.537 0.082  3.029  O1     MDA 8  
MDA O5     O5     O 0 1 N N N 7.526 5.720 16.284 1.033  0.241  1.315  O5     MDA 9  
MDA O3     O3     O 0 1 N N N 5.488 6.661 13.712 -1.236 -1.357 -0.873 O3     MDA 10 
MDA O4     O4     O 0 1 N N N 8.088 6.485 12.738 0.747  -0.066 -2.325 O4     MDA 11 
MDA H1     H1     H 0 1 N N N 5.445 5.739 16.208 -0.299 -1.318 1.530  H1     MDA 12 
MDA H21    1H2    H 0 1 N N N 7.046 8.351 16.165 -2.307 0.066  1.050  H21    MDA 13 
MDA H22    2H2    H 0 1 N N N 5.261 8.147 15.936 -1.267 1.502  0.882  H22    MDA 14 
MDA H4     H4     H 0 1 N N N 8.662 7.415 14.462 0.541  1.489  -0.981 H4     MDA 15 
MDA H5     H5     H 0 1 N N N 6.951 4.870 14.528 1.196  -1.330 -0.011 H5     MDA 16 
MDA H61    1H6    H 0 1 N N N 9.230 3.797 15.355 3.452  -0.393 0.405  H61    MDA 17 
MDA H62    2H6    H 0 1 N N N 9.469 4.523 13.744 3.031  -0.301 -1.321 H62    MDA 18 
MDA H63    3H6    H 0 1 N N N 9.975 5.385 15.194 2.940  1.156  -0.303 H63    MDA 19 
MDA "H3'1" "1H3'" H 0 0 N N N 6.742 8.661 12.421 -3.010 0.576  -1.367 "H3'1" MDA 20 
MDA "H3'2" "2H3'" H 0 0 N N N 5.555 9.362 13.528 -1.817 1.892  -1.476 "H3'2" MDA 21 
MDA "H3'3" "3H3'" H 0 0 N N N 7.304 9.493 13.890 -1.775 0.554  -2.649 "H3'3" MDA 22 
MDA HO1    HO1    H 0 1 N N N 6.092 5.810 18.420 0.143  -0.353 3.559  HO1    MDA 23 
MDA HO3    HO3    H 0 1 N N N 4.646 7.104 13.610 -2.158 -1.539 -0.645 HO3    MDA 24 
MDA HO4    HO4    H 0 1 N N N 8.093 7.300 12.231 1.667  0.181  -2.489 HO4    MDA 25 
# 
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 
MDA C1    C2     SING N N 1  
MDA C1    O1     SING N N 2  
MDA C1    O5     SING N N 3  
MDA C1    H1     SING N N 4  
MDA C2    C3     SING N N 5  
MDA C2    H21    SING N N 6  
MDA C2    H22    SING N N 7  
MDA C3    C4     SING N N 8  
MDA C3    "C3'"  SING N N 9  
MDA C3    O3     SING N N 10 
MDA C4    C5     SING N N 11 
MDA C4    O4     SING N N 12 
MDA C4    H4     SING N N 13 
MDA C5    C6     SING N N 14 
MDA C5    O5     SING N N 15 
MDA C5    H5     SING N N 16 
MDA C6    H61    SING N N 17 
MDA C6    H62    SING N N 18 
MDA C6    H63    SING N N 19 
MDA "C3'" "H3'1" SING N N 20 
MDA "C3'" "H3'2" SING N N 21 
MDA "C3'" "H3'3" SING N N 22 
MDA O1    HO1    SING N N 23 
MDA O3    HO3    SING N N 24 
MDA O4    HO4    SING N N 25 
# 
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 
MDA SMILES           ACDLabs              10.04 OC1(C)C(O)C(OC(O)C1)C                                                              
MDA InChI            InChI                1.02b InChI=1/C7H14O4/c1-4-6(9)7(2,10)3-5(8)11-4/h4-6,8-10H,3H2,1-2H3/t4-,5-,6-,7+/m1/s1 
MDA InChIKey         InChI                1.02b YQLFLCVNXSPEKQ-GBNDHIKLBG                                                          
MDA SMILES_CANONICAL CACTVS               3.341 C[C@H]1O[C@@H](O)C[C@](C)(O)[C@@H]1O                                               
MDA SMILES           CACTVS               3.341 C[CH]1O[CH](O)C[C](C)(O)[CH]1O                                                     
MDA SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 C[C@@H]1[C@H]([C@@](C[C@@H](O1)O)(C)O)O                                            
MDA SMILES           "OpenEye OEToolkits" 1.5.0 CC1C(C(CC(O1)O)(C)O)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 
MDA "SYSTEMATIC NAME" ACDLabs              10.04 2,6-dideoxy-3-C-methyl-beta-D-ribo-hexopyranose 
MDA "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 (2R,4S,5R,6R)-4,6-dimethyloxane-2,4,5-triol     
# 
