data_AOL
# 
_chem_comp.id                                    AOL 
_chem_comp.name                                  (1R,2R,3S,4S,5R)-5-AMINOCYCLOPENTANE-1,2,3,4-TETROL 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C5 H11 N O4" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2006-01-24 
_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                        149.145 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     AOL 
_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        2F7Q 
_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 
AOL O4   O4   O 0 1 N N N 33.342 65.197 9.489  1.937  -1.246 0.279  O4   AOL 1  
AOL C4   C4   C 0 1 N N R 32.707 66.384 9.044  1.029  -0.765 -0.714 C4   AOL 2  
AOL C3   C3   C 0 1 N N R 32.959 66.863 7.605  -0.410 -1.199 -0.369 C3   AOL 3  
AOL O3   O3   O 0 1 N N N 33.691 65.868 6.913  -0.537 -1.442 1.033  O3   AOL 4  
AOL C2   C2   C 0 1 N N S 31.597 67.294 7.060  -1.283 0.008  -0.794 C2   AOL 5  
AOL O2   O2   O 0 1 N N N 31.554 67.470 5.664  -2.519 0.017  -0.078 O2   AOL 6  
AOL C1   C1   C 0 1 N N S 30.680 66.218 7.645  -0.405 1.222  -0.397 C1   AOL 7  
AOL O1   O1   O 0 1 N N N 30.606 65.035 6.868  -0.533 1.497  0.999  O1   AOL 8  
AOL C5   C5   C 0 1 N N R 31.202 66.107 9.079  1.033  0.773  -0.732 C5   AOL 9  
AOL N5   N5   N 0 1 N N N 30.756 64.761 9.468  1.967  1.286  0.279  N5   AOL 10 
AOL HO4  HO4  H 0 1 N N N 33.484 64.617 8.750  1.899  -2.211 0.250  HO4  AOL 11 
AOL H4   H4   H 0 1 N N N 33.116 67.163 9.704  1.311  -1.150 -1.695 H4   AOL 12 
AOL H3   H3   H 0 1 N N N 33.607 67.745 7.496  -0.687 -2.088 -0.936 H3   AOL 13 
AOL HO3  HO3  H 0 1 N N N 33.855 66.156 6.023  -1.453 -1.709 1.189  HO3  AOL 14 
AOL H2   H2   H 0 1 N N N 31.290 68.307 7.358  -1.461 -0.003 -1.869 H2   AOL 15 
AOL HO2  HO2  H 0 1 N N N 31.544 68.398 5.462  -2.981 -0.802 -0.307 HO2  AOL 16 
AOL H1   H1   H 0 1 N N N 29.608 66.464 7.637  -0.679 2.099  -0.984 H1   AOL 17 
AOL HO1  HO1  H 0 1 N N N 30.589 65.262 5.946  -1.463 1.713  1.157  HO1  AOL 18 
AOL H5   H5   H 0 1 N N N 30.836 66.822 9.830  1.316  1.135  -1.720 H5   AOL 19 
AOL HN51 1HN5 H 0 0 N N N 31.433 64.349 10.078 1.921  2.293  0.232  HN51 AOL 20 
AOL HN52 2HN5 H 0 0 N N N 30.655 64.194 8.651  1.596  1.020  1.179  HN52 AOL 21 
# 
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 
AOL O4 C4   SING N N 1  
AOL O4 HO4  SING N N 2  
AOL C4 C3   SING N N 3  
AOL C4 C5   SING N N 4  
AOL C4 H4   SING N N 5  
AOL C3 O3   SING N N 6  
AOL C3 C2   SING N N 7  
AOL C3 H3   SING N N 8  
AOL O3 HO3  SING N N 9  
AOL C2 O2   SING N N 10 
AOL C2 C1   SING N N 11 
AOL C2 H2   SING N N 12 
AOL O2 HO2  SING N N 13 
AOL C1 O1   SING N N 14 
AOL C1 C5   SING N N 15 
AOL C1 H1   SING N N 16 
AOL O1 HO1  SING N N 17 
AOL C5 N5   SING N N 18 
AOL C5 H5   SING N N 19 
AOL N5 HN51 SING N N 20 
AOL N5 HN52 SING N N 21 
# 
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 
AOL SMILES           ACDLabs              10.04 OC1C(N)C(O)C(O)C1O                                                      
AOL InChI            InChI                1.02b InChI=1/C5H11NO4/c6-1-2(7)4(9)5(10)3(1)8/h1-5,7-10H,6H2/t1-,2+,3-,4+,5- 
AOL InChIKey         InChI                1.02b LZCRRHQKPAEPKL-CTPMEXECBN                                               
AOL SMILES_CANONICAL CACTVS               3.341 N[C@H]1[C@@H](O)[C@@H](O)[C@@H](O)[C@H]1O                               
AOL SMILES           CACTVS               3.341 N[CH]1[CH](O)[CH](O)[CH](O)[CH]1O                                       
AOL SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 C1([C@H]([C@H]([C@H]([C@H]1O)O)O)O)N                                    
AOL SMILES           "OpenEye OEToolkits" 1.5.0 C1(C(C(C(C1O)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 
AOL "SYSTEMATIC NAME" ACDLabs              10.04 (1R,2R,3S,4S,5r)-5-aminocyclopentane-1,2,3,4-tetrol 
AOL "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 (1R,2R,3S,4S)-5-aminocyclopentane-1,2,3,4-tetrol    
# 
