data_291
# 
_chem_comp.id                                    291 
_chem_comp.name                                  "prop-2-en-1-yl 7-O-carbamoyl-L-glycero-alpha-D-manno-heptopyranoside" 
_chem_comp.type                                  D-saccharide 
_chem_comp.pdbx_type                             ATOMS 
_chem_comp.formula                               "C11 H19 N O8" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2007-11-09 
_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                        293.270 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     291 
_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        2RID 
_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 
291 C1   C1   C 0 1 N N S 27.968 -13.386 8.457  1.773  -0.760 -1.105 C1   291 1  
291 C2   C2   C 0 1 N N S 27.319 -14.222 9.630  2.958  0.179  -0.867 C2   291 2  
291 C3   C3   C 0 1 N N S 27.481 -13.404 10.956 2.847  0.783  0.536  C3   291 3  
291 C4   C4   C 0 1 N N S 28.995 -13.152 11.254 1.500  1.502  0.665  C4   291 4  
291 C5   C5   C 0 1 N N R 29.581 -12.305 10.058 0.371  0.512  0.368  C5   291 5  
291 C6   C6   C 0 1 N N S 31.100 -12.031 10.269 -0.974 1.237  0.436  C6   291 6  
291 C7   C7   C 0 1 N N N 31.574 -11.216 9.049  -2.092 0.279  0.018  C7   291 7  
291 O1   O1   O 0 1 N Y N 27.278 -12.136 8.212  1.820  -1.835 -0.165 O1   291 8  
291 O2   O2   O 0 1 N Y N 28.044 -15.461 9.800  2.941  1.225  -1.840 O2   291 9  
291 O3   O3   O 0 1 N Y N 26.892 -14.175 11.998 3.909  1.717  0.740  O3   291 10 
291 O4   O4   O 0 1 N Y N 29.148 -12.399 12.495 1.355  2.008  1.994  O4   291 11 
291 O5   O5   O 0 1 N N N 29.399 -13.063 8.773  0.552  -0.036 -0.940 O5   291 12 
291 O6   O6   O 0 1 N N N 31.794 -13.157 10.291 -0.955 2.361  -0.447 O6   291 13 
291 O7   O7   O 0 1 N N N 32.974 -10.904 9.114  -3.378 0.929  0.195  O7   291 14 
291 C8   C8   C 0 1 N N N 33.986 -11.316 8.243  -4.473 0.216  -0.130 C8   291 15 
291 N1   N1   N 0 1 N N N 35.275 -10.945 8.420  -5.698 0.760  0.011  N1   291 16 
291 O8   O8   O 0 1 N N N 33.690 -12.037 7.288  -4.357 -0.918 -0.550 O8   291 17 
291 C9   C9   C 0 1 N N N 27.205 -11.746 6.848  0.893  -2.888 -0.438 C9   291 18 
291 C10  C10  C 0 1 N N N 26.470 -10.436 6.741  1.029  -3.962 0.610  C10  291 19 
291 C11  C11  C 0 1 N N N 26.937 -9.488  5.958  -0.041 -4.484 1.156  C11  291 20 
291 H1   H1   H 0 1 N N N 27.892 -14.015 7.558  1.823  -1.160 -2.118 H1   291 21 
291 H2   H2   H 0 1 N N N 26.263 -14.424 9.399  3.889  -0.381 -0.951 H2   291 22 
291 H3   H3   H 0 1 N N N 26.990 -12.423 10.873 2.909  -0.010 1.281  H3   291 23 
291 H4   H4   H 0 1 N N N 29.524 -14.110 11.360 1.459  2.328  -0.045 H4   291 24 
291 H5   H5   H 0 1 N N N 29.045 -11.345 10.016 0.389  -0.291 1.104  H5   291 25 
291 H6   H6   H 0 1 N N N 31.250 -11.508 11.225 -1.152 1.579  1.456  H6   291 26 
291 H7   H7   H 0 1 N N N 31.389 -11.807 8.140  -1.963 0.007  -1.030 H7   291 27 
291 H7A  H7A  H 0 1 N N N 31.016 -10.268 9.038  -2.050 -0.619 0.634  H7A  291 28 
291 HO2  HO2  H 0 1 N N N 28.203 -15.855 8.950  3.003  0.914  -2.754 HO2  291 29 
291 HO3  HO3  H 0 1 N N N 26.761 -15.067 11.697 4.792  1.331  0.665  HO3  291 30 
291 HO4  HO4  H 0 1 N N N 29.181 -13.001 13.229 2.040  2.639  2.252  HO4  291 31 
291 HO6  HO6  H 0 1 N N N 31.960 -13.444 9.401  -0.802 2.131  -1.373 HO6  291 32 
291 HN1  HN1  H 0 1 N N N 35.372 -10.364 9.228  -5.790 1.666  0.347  HN1  291 33 
291 HN1A HN1A H 0 0 N N N 36.030 -11.216 7.823  -6.486 0.247  -0.223 HN1A 291 34 
291 H9   H9   H 0 1 N N N 28.222 -11.631 6.444  -0.123 -2.491 -0.422 H9   291 35 
291 H9A  H9A  H 0 1 N N N 26.669 -12.516 6.274  1.102  -3.310 -1.421 H9A  291 36 
291 H10  H10  H 0 1 N N N 25.563 -10.276 7.305  2.009  -4.301 0.911  H10  291 37 
291 H11  H11  H 0 1 N N N 26.276 -8.636  6.018  -1.022 -4.144 0.855  H11  291 38 
291 H11A H11A H 0 0 N N N 27.832 -9.551  5.356  0.056  -5.253 1.907  H11A 291 39 
# 
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 
291 O1  C1   SING N N 1  
291 C1  O5   SING N N 2  
291 C1  C2   SING N N 3  
291 C1  H1   SING N N 4  
291 C2  O2   SING N N 5  
291 C2  C3   SING N N 6  
291 C2  H2   SING N N 7  
291 C3  C4   SING N N 8  
291 C3  O3   SING N N 9  
291 C3  H3   SING N N 10 
291 C5  C4   SING N N 11 
291 C4  O4   SING N N 12 
291 C4  H4   SING N N 13 
291 O5  C5   SING N N 14 
291 C5  C6   SING N N 15 
291 C5  H5   SING N N 16 
291 C7  C6   SING N N 17 
291 C6  O6   SING N N 18 
291 C6  H6   SING N N 19 
291 C7  O7   SING N N 20 
291 C7  H7   SING N N 21 
291 C7  H7A  SING N N 22 
291 C9  O1   SING N N 23 
291 O2  HO2  SING N N 24 
291 O3  HO3  SING N N 25 
291 O4  HO4  SING N N 26 
291 O6  HO6  SING N N 27 
291 C8  O7   SING N N 28 
291 O8  C8   DOUB N N 29 
291 C8  N1   SING N N 30 
291 N1  HN1  SING N N 31 
291 N1  HN1A SING N N 32 
291 C10 C9   SING N N 33 
291 C9  H9   SING N N 34 
291 C9  H9A  SING N N 35 
291 C11 C10  DOUB N N 36 
291 C10 H10  SING N N 37 
291 C11 H11  SING N N 38 
291 C11 H11A SING N N 39 
# 
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 
291 SMILES           ACDLabs              10.04 O=C(OCC(O)C1OC(OC/C=C)C(O)C(O)C1O)N                                                                                                          
291 InChI            InChI                1.02b InChI=1/C11H19NO8/c1-2-3-18-10-8(16)6(14)7(15)9(20-10)5(13)4-19-11(12)17/h2,5-10,13-16H,1,3-4H2,(H2,12,17)/t5-,6-,7-,8-,9+,10-/m0/s1/f/h12H2 
291 InChIKey         InChI                1.02b JSAVYXHOFSIYSH-RUYXBRGMDU                                                                                                                    
291 SMILES_CANONICAL CACTVS               3.341 NC(=O)OC[C@H](O)[C@H]1O[C@H](OCC=C)[C@@H](O)[C@@H](O)[C@@H]1O                                                                                
291 SMILES           CACTVS               3.341 NC(=O)OC[CH](O)[CH]1O[CH](OCC=C)[CH](O)[CH](O)[CH]1O                                                                                         
291 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 C=CCO[C@@H]1[C@H]([C@H]([C@@H]([C@H](O1)[C@H](COC(=O)N)O)O)O)O                                                                               
291 SMILES           "OpenEye OEToolkits" 1.5.0 C=CCOC1C(C(C(C(O1)C(COC(=O)N)O)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 
291 "SYSTEMATIC NAME" ACDLabs              10.04 "prop-2-en-1-yl 7-O-carbamoyl-L-glycero-alpha-D-manno-heptopyranoside"                           
291 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "[(2S)-2-hydroxy-2-[(2R,3S,4S,5S,6S)-3,4,5-trihydroxy-6-prop-2-enoxy-oxan-2-yl]ethyl] carbamate" 
# 
