data_3DD
# 
_chem_comp.id                                    3DD 
_chem_comp.name                                  "(2R,3R)-4-(4-AMINO-1H-IMIDAZO[4,5-C]PYRIDIN-1-YL)-2,3-DIHYDROXYBUTANOIC ACID" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C10 H12 N4 O4" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2006-06-05 
_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                        252.227 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     3DD 
_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        ? 
_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 
3DD N9     N9     N 0 1 Y N N 20.180 13.055 53.606 0.650  -0.710 0.795  N9     3DD 1  
3DD C8     C8     C 0 1 Y N N 19.557 11.882 53.316 1.226  -1.937 0.656  C8     3DD 2  
3DD N7     N7     N 0 1 Y N N 19.983 11.369 52.232 2.433  -1.812 0.187  N7     3DD 3  
3DD C5     C5     C 0 1 Y N N 20.918 12.150 51.715 2.710  -0.500 -0.011 C5     3DD 4  
3DD C6     C6     C 0 1 Y N N 21.747 12.088 50.532 3.827  0.211  -0.477 C6     3DD 5  
3DD N6     N6     N 0 1 N N N 21.645 11.029 49.649 4.971  -0.472 -0.868 N6     3DD 6  
3DD N1     N1     N 0 1 Y N N 22.630 13.116 50.325 3.787  1.531  -0.549 N1     3DD 7  
3DD C2     C2     C 0 1 Y N N 22.741 14.183 51.198 2.721  2.226  -0.188 C2     3DD 8  
3DD C3     C3     C 0 1 Y N N 21.970 14.272 52.332 1.594  1.613  0.282  C3     3DD 9  
3DD C4     C4     C 0 1 Y N N 21.070 13.296 52.614 1.571  0.223  0.383  C4     3DD 10 
3DD "C1'"  "C1'"  C 0 1 N N N 19.849 13.811 54.817 -0.701 -0.436 1.292  "C1'"  3DD 11 
3DD "C2'"  "C2'"  C 0 1 N N R 19.007 15.044 54.589 -1.663 -0.306 0.110  "C2'"  3DD 12 
3DD "O2'"  "O2'"  O 0 1 N N N 17.943 14.730 53.694 -1.756 -1.560 -0.568 "O2'"  3DD 13 
3DD "C3'"  "C3'"  C 0 1 N N R 18.415 15.574 55.938 -3.046 0.103  0.620  "C3'"  3DD 14 
3DD "O3'"  "O3'"  O 0 1 N N N 19.330 15.812 57.042 -2.952 1.358  1.298  "O3'"  3DD 15 
3DD "C4'"  "C4'"  C 0 1 N N N 17.667 16.809 55.665 -3.993 0.231  -0.545 "C4'"  3DD 16 
3DD O4A    O4A    O 0 1 N N N 17.181 17.401 56.582 -4.316 -0.851 -1.270 O4A    3DD 17 
3DD O4B    O4B    O 0 1 N N N 17.529 17.267 54.392 -4.463 1.308  -0.826 O4B    3DD 18 
3DD H8     H8     H 0 1 N N N 18.790 11.438 53.933 0.750  -2.875 0.900  H8     3DD 19 
3DD HN61   1HN6   H 0 0 N N N 21.024 10.251 49.740 5.741  0.019  -1.194 HN61   3DD 20 
3DD HN62   2HN6   H 0 0 N N N 22.296 11.171 48.904 5.001  -1.440 -0.812 HN62   3DD 21 
3DD H2     H2     H 0 1 N N N 23.452 14.967 50.983 2.741  3.303  -0.267 H2     3DD 22 
3DD H3     H3     H 0 1 N N N 22.080 15.116 52.997 0.733  2.197  0.573  H3     3DD 23 
3DD "H1'1" "1H1'" H 0 0 N N N 20.804 14.160 55.236 -1.024 -1.254 1.935  "H1'1" 3DD 24 
3DD "H1'2" "2H1'" H 0 0 N N N 19.287 13.142 55.485 -0.697 0.494  1.861  "H1'2" 3DD 25 
3DD "H2'"  "H2'"  H 0 1 N N N 19.645 15.829 54.156 -1.291 0.453  -0.579 "H2'"  3DD 26 
3DD "HO2'" "HO2'" H 0 0 N N N 17.130 14.660 54.180 -2.088 -2.201 0.075  "HO2'" 3DD 27 
3DD "H3'"  "H3'"  H 0 1 N N N 17.792 14.742 56.298 -3.417 -0.655 1.309  "H3'"  3DD 28 
3DD "HO3'" "HO3'" H 0 0 N N N 20.219 15.864 56.711 -2.620 1.999  0.655  "HO3'" 3DD 29 
3DD HO4A   HO4A   H 0 0 N N N 16.730 18.172 56.258 -4.924 -0.769 -2.017 HO4A   3DD 30 
# 
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 
3DD N9    C8     SING Y N 1  
3DD N9    C4     SING Y N 2  
3DD N9    "C1'"  SING N N 3  
3DD C8    N7     DOUB Y N 4  
3DD C8    H8     SING N N 5  
3DD N7    C5     SING Y N 6  
3DD C5    C6     SING Y N 7  
3DD C5    C4     DOUB Y N 8  
3DD C6    N6     SING N N 9  
3DD C6    N1     DOUB Y N 10 
3DD N6    HN61   SING N N 11 
3DD N6    HN62   SING N N 12 
3DD N1    C2     SING Y N 13 
3DD C2    C3     DOUB Y N 14 
3DD C2    H2     SING N N 15 
3DD C3    C4     SING Y N 16 
3DD C3    H3     SING N N 17 
3DD "C1'" "C2'"  SING N N 18 
3DD "C1'" "H1'1" SING N N 19 
3DD "C1'" "H1'2" SING N N 20 
3DD "C2'" "O2'"  SING N N 21 
3DD "C2'" "C3'"  SING N N 22 
3DD "C2'" "H2'"  SING N N 23 
3DD "O2'" "HO2'" SING N N 24 
3DD "C3'" "O3'"  SING N N 25 
3DD "C3'" "C4'"  SING N N 26 
3DD "C3'" "H3'"  SING N N 27 
3DD "O3'" "HO3'" SING N N 28 
3DD "C4'" O4A    SING N N 29 
3DD "C4'" O4B    DOUB N N 30 
3DD O4A   HO4A   SING N N 31 
# 
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 
3DD SMILES           ACDLabs              10.04 O=C(O)C(O)C(O)Cn1c2ccnc(c2nc1)N                                                                                                         
3DD InChI            InChI                1.02b InChI=1/C10H12N4O4/c11-9-7-5(1-2-12-9)14(4-13-7)3-6(15)8(16)10(17)18/h1-2,4,6,8,15-16H,3H2,(H2,11,12)(H,17,18)/t6-,8-/m1/s1/f/h17H,11H2 
3DD InChIKey         InChI                1.02b PBWCZGPIALILAS-MEPMWUSUDB                                                                                                               
3DD SMILES_CANONICAL CACTVS               3.341 Nc1nccc2n(C[C@@H](O)[C@@H](O)C(O)=O)cnc12                                                                                               
3DD SMILES           CACTVS               3.341 Nc1nccc2n(C[CH](O)[CH](O)C(O)=O)cnc12                                                                                                   
3DD SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 c1cnc(c2c1n(cn2)C[C@H]([C@H](C(=O)O)O)O)N                                                                                               
3DD SMILES           "OpenEye OEToolkits" 1.5.0 c1cnc(c2c1n(cn2)CC(C(C(=O)O)O)O)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 
3DD "SYSTEMATIC NAME" ACDLabs              10.04 "(2R,3R)-4-(4-amino-1H-imidazo[4,5-c]pyridin-1-yl)-2,3-dihydroxybutanoic acid" 
3DD "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "(2R,3R)-4-(4-aminoimidazo[4,5-c]pyridin-1-yl)-2,3-dihydroxy-butanoic acid"    
# 
