data_DYH
# 
_chem_comp.id                                    DYH 
_chem_comp.name                                  "(2R,3aR,6S,7R,7aR)-2-[(2S)-2-amino-2-carboxyethyl]-6-hydroxy-7-(methylamino)hexahydro-2H-furo[3,2-b]pyran-2-carboxylic acid" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C12 H20 N2 O7" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2008-05-08 
_chem_comp.pdbx_modified_date                    2009-03-13 
_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                        304.296 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     DYH 
_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        2ZNT 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  PDBJ 
# 
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 
DYH CAA  CAA  C 0 1 N N N 20.124 0.832  14.299 3.514  3.184  -0.128 CAA  DYH 1  
DYH NH   NH   N 0 1 N N N 21.403 1.466  13.961 2.324  2.324  -0.086 NH   DYH 2  
DYH CAH  CAH  C 0 1 N N R 22.579 1.012  14.771 2.642  1.015  0.500  CAH  DYH 3  
DYH CAG  CAG  C 0 1 N N S 23.810 1.849  14.352 3.191  0.093  -0.592 CAG  DYH 4  
DYH OAC  OAC  O 0 1 N N N 23.927 1.897  12.914 2.239  -0.021 -1.651 OAC  DYH 5  
DYH CAP  CAP  C 0 1 N N N 25.121 1.281  14.945 3.443  -1.287 0.028  CAP  DYH 6  
DYH OAQ  OAQ  O 0 1 N N N 25.284 -0.071 14.418 2.206  -1.798 0.519  OAQ  DYH 7  
DYH CAR  CAR  C 0 1 N N R 24.268 -1.002 14.891 1.594  -1.037 1.561  CAR  DYH 8  
DYH CAS  CAS  C 0 1 N N N 24.333 -2.285 14.034 0.111  -1.510 1.647  CAS  DYH 9  
DYH CAI  CAI  C 0 1 N N R 22.847 -0.509 14.597 1.388  0.424  1.114  CAI  DYH 10 
DYH OAJ  OAJ  O 0 1 N N N 22.608 -0.835 13.188 0.290  0.402  0.200  OAJ  DYH 11 
DYH CAK  CAK  C 0 1 N N R 23.534 -1.887 12.780 -0.544 -0.731 0.485  CAK  DYH 12 
DYH CAE  CAE  C 0 1 N N N 24.502 -1.414 11.676 -0.642 -1.613 -0.733 CAE  DYH 13 
DYH OAB  OAB  O 0 1 N N N 24.549 -0.182 11.424 -0.692 -1.065 -1.957 OAB  DYH 14 
DYH OAF  OAF  O 0 1 N N N 25.160 -2.301 11.094 -0.674 -2.815 -0.607 OAF  DYH 15 
DYH CB   CB   C 0 1 N N N 22.662 -3.066 12.317 -1.939 -0.257 0.899  CB   DYH 16 
DYH CA   CA   C 0 1 N N S 21.945 -2.842 10.985 -2.629 0.403  -0.297 CA   DYH 17 
DYH C    C    C 0 1 N N N 21.512 -4.231 10.448 -4.046 0.759  0.074  C    DYH 18 
DYH OXT  OXT  O 0 1 N N N 20.306 -4.409 10.178 -4.322 1.894  0.384  OXT  DYH 19 
DYH O    O    O 0 1 N N N 22.409 -5.095 10.256 -5.000 -0.185 0.060  O    DYH 20 
DYH N    N    N 0 1 N N N 20.747 -2.003 11.183 -1.900 1.623  -0.670 N    DYH 21 
DYH HAA  HAA  H 0 1 N N N 20.069 0.673  15.386 3.251  4.147  -0.566 HAA  DYH 22 
DYH HAAA HAAA H 0 0 N N N 19.297 1.484  13.981 3.889  3.336  0.884  HAAA DYH 23 
DYH HAAB HAAB H 0 0 N N N 20.047 -0.136 13.783 4.285  2.708  -0.734 HAAB DYH 24 
DYH HNH  HNH  H 0 1 N N N 21.599 1.258  13.003 1.572  2.771  0.416  HNH  DYH 25 
DYH HAH  HAH  H 0 1 N N N 22.367 1.167  15.839 3.396  1.142  1.276  HAH  DYH 26 
DYH HAG  HAG  H 0 1 N N N 23.656 2.864  14.748 4.126  0.498  -0.980 HAG  DYH 27 
DYH HOAC HOAC H 0 0 N N N 23.060 1.908  12.525 2.525  -0.592 -2.377 HOAC DYH 28 
DYH HAP  HAP  H 0 1 N N N 25.975 1.909  14.651 3.843  -1.961 -0.729 HAP  DYH 29 
DYH HAPA HAPA H 0 0 N N N 25.077 1.268  16.044 4.153  -1.194 0.850  HAPA DYH 30 
DYH HAR  HAR  H 0 1 N N N 24.457 -1.132 15.967 2.124  -1.127 2.510  HAR  DYH 31 
DYH HAS  HAS  H 0 1 N N N 25.369 -2.563 13.789 0.035  -2.585 1.485  HAS  DYH 32 
DYH HASA HASA H 0 0 N N N 23.930 -3.172 14.545 -0.333 -1.230 2.602  HASA DYH 33 
DYH HAI  HAI  H 0 1 N N N 22.187 -0.994 15.331 1.099  1.022  1.978  HAI  DYH 34 
DYH HOAB HOAB H 0 0 N N N 25.166 -0.026 10.718 -0.754 -1.672 -2.707 HOAB DYH 35 
DYH HB   HB   H 0 1 N N N 23.315 -3.944 12.204 -2.529 -1.112 1.231  HB   DYH 36 
DYH HBA  HBA  H 0 1 N N N 21.879 -3.197 13.078 -1.853 0.463  1.712  HBA  DYH 37 
DYH HA   HA   H 0 1 N N N 22.614 -2.332 10.276 -2.636 -0.287 -1.140 HA   DYH 38 
DYH HO   HO   H 0 1 N N N 22.021 -5.878 9.883  -5.894 0.091  0.305  HO   DYH 39 
DYH HN   HN   H 0 1 N N N 20.630 -1.813 12.158 -2.297 2.043  -1.496 HN   DYH 40 
DYH HNA  HNA  H 0 1 N N N 20.858 -1.142 10.687 -1.878 2.280  0.096  HNA  DYH 41 
# 
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 
DYH CAA NH   SING N N 1  
DYH NH  CAH  SING N N 2  
DYH CAH CAG  SING N N 3  
DYH CAH CAI  SING N N 4  
DYH CAG OAC  SING N N 5  
DYH CAG CAP  SING N N 6  
DYH CAP OAQ  SING N N 7  
DYH OAQ CAR  SING N N 8  
DYH CAR CAS  SING N N 9  
DYH CAR CAI  SING N N 10 
DYH CAS CAK  SING N N 11 
DYH CAI OAJ  SING N N 12 
DYH OAJ CAK  SING N N 13 
DYH CAK CAE  SING N N 14 
DYH CAK CB   SING N N 15 
DYH CAE OAB  SING N N 16 
DYH CAE OAF  DOUB N N 17 
DYH CB  CA   SING N N 18 
DYH CA  C    SING N N 19 
DYH CA  N    SING N N 20 
DYH C   OXT  DOUB N N 21 
DYH C   O    SING N N 22 
DYH CAA HAA  SING N N 23 
DYH CAA HAAA SING N N 24 
DYH CAA HAAB SING N N 25 
DYH NH  HNH  SING N N 26 
DYH CAH HAH  SING N N 27 
DYH CAG HAG  SING N N 28 
DYH OAC HOAC SING N N 29 
DYH CAP HAP  SING N N 30 
DYH CAP HAPA SING N N 31 
DYH CAR HAR  SING N N 32 
DYH CAS HAS  SING N N 33 
DYH CAS HASA SING N N 34 
DYH CAI HAI  SING N N 35 
DYH OAB HOAB SING N N 36 
DYH CB  HB   SING N N 37 
DYH CB  HBA  SING N N 38 
DYH CA  HA   SING N N 39 
DYH O   HO   SING N N 40 
DYH N   HN   SING N N 41 
DYH N   HNA  SING N N 42 
# 
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 
DYH SMILES           ACDLabs              10.04 O=C(O)C(N)CC2(OC1C(OCC(O)C1NC)C2)C(=O)O                                                                                                                       
DYH InChI            InChI                1.02b InChI=1/C12H20N2O7/c1-14-8-6(15)4-20-7-3-12(11(18)19,21-9(7)8)2-5(13)10(16)17/h5-9,14-15H,2-4,13H2,1H3,(H,16,17)(H,18,19)/t5-,6+,7+,8+,9-,12+/m0/s1/f/h16,18H 
DYH InChIKey         InChI                1.02b YUSZFKPLFIQTGF-UNTCTMCBDP                                                                                                                                     
DYH SMILES_CANONICAL CACTVS               3.341 CN[C@@H]1[C@H](O)CO[C@@H]2C[C@@](C[C@H](N)C(O)=O)(O[C@H]12)C(O)=O                                                                                             
DYH SMILES           CACTVS               3.341 CN[CH]1[CH](O)CO[CH]2C[C](C[CH](N)C(O)=O)(O[CH]12)C(O)=O                                                                                                      
DYH SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 CN[C@@H]1[C@@H](CO[C@H]2[C@@H]1O[C@@](C2)(C[C@@H](C(=O)O)N)C(=O)O)O                                                                                           
DYH SMILES           "OpenEye OEToolkits" 1.5.0 CNC1C(COC2C1OC(C2)(CC(C(=O)O)N)C(=O)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 
DYH "SYSTEMATIC NAME" ACDLabs              10.04 "(2R,3aR,6S,7R,7aR)-2-[(2S)-2-amino-2-carboxyethyl]-6-hydroxy-7-(methylamino)hexahydro-2H-furo[3,2-b]pyran-2-carboxylic acid (non-preferred name)" 
DYH "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "(2R,3aR,6S,7R,7aR)-2-[(2S)-2-amino-3-hydroxy-3-oxo-propyl]-6-hydroxy-7-methylamino-3,3a,5,6,7,7a-hexahydrofuro[4,5-b]pyran-2-carboxylic acid"     
# 
