data_HTM
# 
_chem_comp.id                                    HTM 
_chem_comp.name                                  "6-(3-HYDROXYPROPOXY)-5-ACETAMIDO-5,6-DIHYDRO-4-HYDROXY-4H-PYRAN-2-CARBOXYLIC ACID" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C11 H17 N O7" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         "3-HYDROXYPROPYL ETHER MIMETIC" 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2005-11-28 
_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                        275.255 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     HTM 
_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        2F12 
_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 
HTM O1A  O1A  O 0 1 N N N 8.873  14.552 24.009 0.509  -3.982 -0.535 O1A  HTM 1  
HTM C1   C1   C 0 1 N N N 9.591  13.593 24.664 -0.656 -3.470 -0.092 C1   HTM 2  
HTM C2   C2   C 0 1 N N N 10.005 13.777 26.009 -0.829 -2.010 0.007  C2   HTM 3  
HTM C3   C3   C 0 1 N N N 10.821 12.701 26.737 -1.995 -1.578 0.447  C3   HTM 4  
HTM C4   C4   C 0 1 N N S 11.208 13.142 28.193 -2.300 -0.111 0.616  C4   HTM 5  
HTM C5   C5   C 0 1 N N R 10.174 14.101 28.798 -1.189 0.690  -0.079 C5   HTM 6  
HTM C6   C6   C 0 1 N N R 10.067 15.345 27.872 0.148  0.023  0.272  C6   HTM 7  
HTM C7   C7   C 0 1 N N N 8.875  17.617 27.465 2.433  0.225  0.273  C7   HTM 8  
HTM C8   C8   C 0 1 N N N 7.796  18.595 27.965 3.634  1.057  -0.182 C8   HTM 9  
HTM C9   C9   C 0 1 N N N 6.469  18.318 27.596 4.926  0.397  0.306  C9   HTM 10 
HTM C10  C10  C 0 1 N N N 10.045 14.240 31.324 -2.005 2.984  -0.176 C10  HTM 11 
HTM C11  C11  C 0 1 N N N 10.746 14.701 32.580 -2.013 4.407  0.320  C11  HTM 12 
HTM N5   N5   N 0 1 N N N 10.648 14.454 30.153 -1.197 2.073  0.403  N5   HTM 13 
HTM O1B  O1B  O 0 1 N N N 9.892  12.518 24.022 -1.565 -4.212 0.225  O1B  HTM 14 
HTM O4   O4   O 0 1 N N N 11.341 11.936 28.995 -3.561 0.193  0.016  O4   HTM 15 
HTM O6   O6   O 0 1 N N N 9.628  14.919 26.548 0.217  -1.250 -0.360 O6   HTM 16 
HTM O7   O7   O 0 1 N N N 9.022  16.365 28.362 1.227  0.841  -0.183 O7   HTM 17 
HTM O9   O9   O 0 1 N N N 5.433  19.122 27.986 6.047  1.173  -0.120 O9   HTM 18 
HTM O10  O10  O 0 1 N N N 8.817  13.622 31.455 -2.725 2.658  -1.096 O10  HTM 19 
HTM H1A  H1A  H 0 1 N N N 8.693  14.263 23.122 0.623  -4.940 -0.600 H1A  HTM 20 
HTM H3   H3   H 0 1 N N N 11.096 11.753 26.300 -2.758 -2.301 0.697  H3   HTM 21 
HTM H4   H4   H 0 1 N N N 12.157 13.698 28.172 -2.326 0.140  1.676  H4   HTM 22 
HTM H5   H5   H 0 1 N N N 9.173  13.653 28.877 -1.339 0.673  -1.158 H5   HTM 23 
HTM H6   H6   H 0 1 N N N 11.062 15.815 27.865 0.217  -0.104 1.353  H6   HTM 24 
HTM H71  1H7  H 0 1 N N N 8.571  17.273 26.465 2.423  0.168  1.362  H71  HTM 25 
HTM H72  2H7  H 0 1 N N N 9.839  18.146 27.450 2.508  -0.779 -0.142 H72  HTM 26 
HTM H81  1H8  H 0 1 N N N 8.035  19.559 27.493 3.645  1.114  -1.271 H81  HTM 27 
HTM H82  2H8  H 0 1 N N N 7.835  18.585 29.064 3.560  2.061  0.234  H82  HTM 28 
HTM H91  1H9  H 0 1 N N N 6.260  17.378 28.128 4.915  0.340  1.395  H91  HTM 29 
HTM H92  2H9  H 0 1 N N N 6.458  18.334 26.496 5.000  -0.608 -0.110 H92  HTM 30 
HTM H111 1H11 H 0 0 N N N 10.597 13.957 33.377 -2.723 4.991  -0.266 H111 HTM 31 
HTM H112 2H11 H 0 0 N N N 10.330 15.668 32.898 -2.306 4.424  1.369  H112 HTM 32 
HTM H113 3H11 H 0 0 N N N 11.822 14.813 32.380 -1.016 4.834  0.213  H113 HTM 33 
HTM HN5  HN5  H 0 1 N N N 11.536 14.913 30.198 -0.621 2.334  1.138  HN5  HTM 34 
HTM HO4  HO4  H 0 1 N N N 11.370 11.177 28.424 -4.226 -0.332 0.483  HO4  HTM 35 
HTM HO9  HO9  H 0 1 N N N 5.508  19.308 28.914 6.839  0.724  0.208  HO9  HTM 36 
# 
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 
HTM O1A C1   SING N N 1  
HTM O1A H1A  SING N N 2  
HTM C1  C2   SING N N 3  
HTM C1  O1B  DOUB N N 4  
HTM C2  C3   DOUB N N 5  
HTM C2  O6   SING N N 6  
HTM C3  C4   SING N N 7  
HTM C3  H3   SING N N 8  
HTM C4  C5   SING N N 9  
HTM C4  O4   SING N N 10 
HTM C4  H4   SING N N 11 
HTM C5  C6   SING N N 12 
HTM C5  N5   SING N N 13 
HTM C5  H5   SING N N 14 
HTM C6  O6   SING N N 15 
HTM C6  O7   SING N N 16 
HTM C6  H6   SING N N 17 
HTM C7  C8   SING N N 18 
HTM C7  O7   SING N N 19 
HTM C7  H71  SING N N 20 
HTM C7  H72  SING N N 21 
HTM C8  C9   SING N N 22 
HTM C8  H81  SING N N 23 
HTM C8  H82  SING N N 24 
HTM C9  O9   SING N N 25 
HTM C9  H91  SING N N 26 
HTM C9  H92  SING N N 27 
HTM C10 C11  SING N N 28 
HTM C10 N5   SING N N 29 
HTM C10 O10  DOUB N N 30 
HTM C11 H111 SING N N 31 
HTM C11 H112 SING N N 32 
HTM C11 H113 SING N N 33 
HTM N5  HN5  SING N N 34 
HTM O4  HO4  SING N N 35 
HTM O9  HO9  SING N N 36 
# 
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 
HTM SMILES           ACDLabs              10.04 O=C(O)C=1OC(OCCCO)C(NC(=O)C)C(O)C=1                                                                                                           
HTM InChI            InChI                1.02b InChI=1/C11H17NO7/c1-6(14)12-9-7(15)5-8(10(16)17)19-11(9)18-4-2-3-13/h5,7,9,11,13,15H,2-4H2,1H3,(H,12,14)(H,16,17)/t7-,9+,11+/m0/s1/f/h12,16H 
HTM InChIKey         InChI                1.02b MLEYNFMNPJIWGP-DNDFGSCIDZ                                                                                                                     
HTM SMILES_CANONICAL CACTVS               3.341 CC(=O)N[C@@H]1[C@@H](O)C=C(O[C@H]1OCCCO)C(O)=O                                                                                                
HTM SMILES           CACTVS               3.341 CC(=O)N[CH]1[CH](O)C=C(O[CH]1OCCCO)C(O)=O                                                                                                     
HTM SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 CC(=O)N[C@@H]1[C@H](C=C(O[C@H]1OCCCO)C(=O)O)O                                                                                                 
HTM SMILES           "OpenEye OEToolkits" 1.5.0 CC(=O)NC1C(C=C(OC1OCCCO)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 
HTM "SYSTEMATIC NAME" ACDLabs              10.04 "3-hydroxypropyl 2-(acetylamino)-2,4-dideoxy-alpha-L-threo-hex-4-enopyranosiduronic acid"      
HTM "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "(4S,5R,6R)-5-acetamido-4-hydroxy-6-(3-hydroxypropoxy)-5,6-dihydro-4H-pyran-2-carboxylic acid" 
# 
