data_HMN
# 
_chem_comp.id                                    HMN 
_chem_comp.name                                  "2,4,6,7,8,9-HEXAHYDROXY-5-METHYLCARBOXAMIDO NONANOIC ACID" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C11 H21 N O9" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2000-07-12 
_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                        311.286 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     HMN 
_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        1F73 
_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 
HMN C1   C1   C 0 1 N N N -9.560  42.546 21.074 0.266  -0.351 4.838  C1   HMN 1  
HMN O1A  O1A  O 0 1 N N N -10.334 43.474 20.756 0.265  0.546  5.647  O1A  HMN 2  
HMN O1B  O1B  O 0 1 N N N -9.699  41.805 22.059 -0.439 -1.468 5.075  O1B  HMN 3  
HMN C2   C2   C 0 1 N N R -8.342  42.303 20.223 1.058  -0.216 3.564  C2   HMN 4  
HMN O2   O2   O 0 1 N N N -7.773  40.992 20.411 1.717  1.051  3.544  O2   HMN 5  
HMN C3   C3   C 0 1 N N N -7.302  43.351 20.604 0.115  -0.320 2.363  C3   HMN 6  
HMN C4   C4   C 0 1 N N S -6.282  43.316 19.436 0.920  -0.183 1.069  C4   HMN 7  
HMN O4   O4   O 0 1 N N N -5.493  42.141 19.691 1.579  1.084  1.049  O4   HMN 8  
HMN C5   C5   C 0 1 N N R -5.458  44.593 19.519 -0.022 -0.287 -0.130 C5   HMN 9  
HMN N2   N2   N 0 1 N N N -4.810  44.586 20.839 -1.041 0.761  -0.042 N2   HMN 10 
HMN C10  C10  C 0 1 N N N -4.844  45.671 21.603 -2.315 0.440  0.260  C10  HMN 11 
HMN O10  O10  O 0 1 N N N -5.264  46.777 21.250 -2.614 -0.715 0.472  O10  HMN 12 
HMN C11  C11  C 0 1 N N N -4.298  45.532 23.017 -3.366 1.517  0.335  C11  HMN 13 
HMN C6   C6   C 0 1 N N R -4.362  44.687 18.416 0.776  -0.114 -1.423 C6   HMN 14 
HMN O6   O6   O 0 1 N N N -5.055  44.619 17.149 1.770  -1.137 -1.509 O6   HMN 15 
HMN C7   C7   C 0 1 N N S -3.732  46.089 18.517 -0.166 -0.217 -2.624 C7   HMN 16 
HMN O7   O7   O 0 1 N N N -4.757  47.065 18.471 -0.800 -1.498 -2.623 O7   HMN 17 
HMN C8   C8   C 0 1 N N R -2.819  46.305 17.308 0.632  -0.045 -3.917 C8   HMN 18 
HMN O8   O8   O 0 1 N N N -1.976  45.180 17.226 1.266  1.235  -3.918 O8   HMN 19 
HMN C9   C9   C 0 1 N N N -2.018  47.574 17.529 -0.310 -0.148 -5.117 C9   HMN 20 
HMN O9   O9   O 0 1 N N N -1.146  47.444 18.644 0.436  0.012  -6.325 O9   HMN 21 
HMN HO1B HO1B H 0 0 N N N -9.110  41.099 22.300 -0.947 -1.555 5.893  HO1B HMN 22 
HMN HC2  HC2  H 0 1 N N N -8.645  42.371 19.152 1.801  -1.012 3.512  HC2  HMN 23 
HMN HO2  HO2  H 0 1 N N N -7.004  40.838 19.874 1.026  1.725  3.591  HO2  HMN 24 
HMN HC31 1HC3 H 0 0 N N N -7.725  44.361 20.811 -0.627 0.475  2.415  HC31 HMN 25 
HMN HC32 2HC3 H 0 0 N N N -6.848  43.200 21.611 -0.386 -1.287 2.378  HC32 HMN 26 
HMN HC4  HC4  H 0 1 N N N -6.729  43.269 18.415 1.663  -0.979 1.017  HC4  HMN 27 
HMN HO4  HO4  H 0 1 N N N -4.868  42.119 18.975 0.893  1.757  1.162  HO4  HMN 28 
HMN HC5  HC5  H 0 1 N N N -6.131  45.468 19.368 -0.506 -1.264 -0.129 HC5  HMN 29 
HMN HN2  HN2  H 0 1 N N N -4.314  43.791 21.243 -0.800 1.687  -0.203 HN2  HMN 30 
HMN H111 1H11 H 0 0 N N N -4.326  46.443 23.658 -4.327 1.070  0.591  H111 HMN 31 
HMN H112 2H11 H 0 0 N N N -4.817  44.693 23.536 -3.088 2.243  1.100  H112 HMN 32 
HMN H113 3H11 H 0 0 N N N -3.256  45.135 22.977 -3.443 2.018  -0.629 H113 HMN 33 
HMN HC6  HC6  H 0 1 N N N -3.591  43.887 18.518 1.259  0.862  -1.424 HC6  HMN 34 
HMN HO6  HO6  H 0 1 N N N -4.386  44.676 16.476 1.302  -1.983 -1.505 HO6  HMN 35 
HMN HC7  HC7  H 0 1 N N N -3.157  46.174 19.468 -0.924 0.562  -2.558 HC7  HMN 36 
HMN HO7  HO7  H 0 1 N N N -4.368  47.929 18.533 -0.095 -2.158 -2.681 HO7  HMN 37 
HMN HC8  HC8  H 0 1 N N N -3.392  46.416 16.358 1.391  -0.825 -3.982 HC8  HMN 38 
HMN HO8  HO8  H 0 1 N N N -1.409  45.314 16.475 0.562  1.895  -3.859 HO8  HMN 39 
HMN HC91 1HC9 H 0 0 N N N -1.464  47.875 16.608 -0.793 -1.125 -5.116 HC91 HMN 40 
HMN HC92 2HC9 H 0 0 N N N -2.680  48.465 17.628 -1.068 0.631  -5.052 HC92 HMN 41 
HMN HO9  HO9  H 0 1 N N N -0.644  48.238 18.782 -0.193 -0.059 -7.055 HO9  HMN 42 
# 
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 
HMN C1  O1A  DOUB N N 1  
HMN C1  O1B  SING N N 2  
HMN C1  C2   SING N N 3  
HMN O1B HO1B SING N N 4  
HMN C2  O2   SING N N 5  
HMN C2  C3   SING N N 6  
HMN C2  HC2  SING N N 7  
HMN O2  HO2  SING N N 8  
HMN C3  C4   SING N N 9  
HMN C3  HC31 SING N N 10 
HMN C3  HC32 SING N N 11 
HMN C4  O4   SING N N 12 
HMN C4  C5   SING N N 13 
HMN C4  HC4  SING N N 14 
HMN O4  HO4  SING N N 15 
HMN C5  N2   SING N N 16 
HMN C5  C6   SING N N 17 
HMN C5  HC5  SING N N 18 
HMN N2  C10  SING N N 19 
HMN N2  HN2  SING N N 20 
HMN C10 O10  DOUB N N 21 
HMN C10 C11  SING N N 22 
HMN C11 H111 SING N N 23 
HMN C11 H112 SING N N 24 
HMN C11 H113 SING N N 25 
HMN C6  O6   SING N N 26 
HMN C6  C7   SING N N 27 
HMN C6  HC6  SING N N 28 
HMN O6  HO6  SING N N 29 
HMN C7  O7   SING N N 30 
HMN C7  C8   SING N N 31 
HMN C7  HC7  SING N N 32 
HMN O7  HO7  SING N N 33 
HMN C8  O8   SING N N 34 
HMN C8  C9   SING N N 35 
HMN C8  HC8  SING N N 36 
HMN O8  HO8  SING N N 37 
HMN C9  O9   SING N N 38 
HMN C9  HC91 SING N N 39 
HMN C9  HC92 SING N N 40 
HMN O9  HO9  SING N N 41 
# 
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 
HMN SMILES           ACDLabs              10.04 O=C(O)C(O)CC(O)C(NC(=O)C)C(O)C(O)C(O)CO                                                                                                                   
HMN InChI            InChI                1.02b InChI=1/C11H21NO9/c1-4(14)12-8(5(15)2-6(16)11(20)21)10(19)9(18)7(17)3-13/h5-10,13,15-19H,2-3H2,1H3,(H,12,14)(H,20,21)/t5-,6+,7+,8+,9+,10+/m0/s1/f/h12,20H 
HMN InChIKey         InChI                1.02b REORMAHRVILHOU-IEYVFEIHDU                                                                                                                                 
HMN SMILES_CANONICAL CACTVS               3.341 CC(=O)N[C@H]([C@@H](O)C[C@@H](O)C(O)=O)[C@@H](O)[C@H](O)[C@H](O)CO                                                                                        
HMN SMILES           CACTVS               3.341 CC(=O)N[CH]([CH](O)C[CH](O)C(O)=O)[CH](O)[CH](O)[CH](O)CO                                                                                                 
HMN SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 CC(=O)N[C@H]([C@H](C[C@H](C(=O)O)O)O)[C@H]([C@@H]([C@@H](CO)O)O)O                                                                                         
HMN SMILES           "OpenEye OEToolkits" 1.5.0 CC(=O)NC(C(CC(C(=O)O)O)O)C(C(C(CO)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 
HMN "SYSTEMATIC NAME" ACDLabs              10.04 "5-(acetylamino)-3,5-dideoxy-D-erythro-L-manno-nononic acid"            
HMN "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "(2R,4S,5R,6R,7S,8R)-5-acetamido-2,4,6,7,8,9-hexahydroxy-nonanoic acid" 
# 
