data_AE1
# 
_chem_comp.id                                    AE1 
_chem_comp.name                                  "2-{[[(1S)-1-AMINO-2-CARBOXYETHYL](DIHYDROXY)PHOSPHORANYL]METHYL}-4-METHYLPENTANOIC ACID" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C10 H20 N O6 P" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2003-06-19 
_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                        281.243 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     AE1 
_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        1POJ 
_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 
AE1 O1   O1   O 0 1 N N N 112.982 34.126 114.216 -5.807 -0.823 0.180  O1   AE1 1  
AE1 C3   C3   C 0 1 N N N 112.209 33.061 114.417 -4.728 -0.034 0.065  C3   AE1 2  
AE1 O2   O2   O 0 1 N N N 112.227 32.083 113.700 -4.861 1.136  -0.207 O2   AE1 3  
AE1 C2   C2   C 0 1 N N N 111.305 33.121 115.608 -3.350 -0.606 0.274  C2   AE1 4  
AE1 C1   C1   C 0 1 N N R 111.884 32.381 116.851 -2.300 0.443  -0.099 C1   AE1 5  
AE1 N    N    N 0 1 N N N 112.024 30.945 116.551 -2.379 0.725  -1.538 N    AE1 6  
AE1 P    P    P 0 1 N N S 110.736 32.438 118.308 -0.639 -0.190 0.305  P    AE1 7  
AE1 O1P  O1P  O 0 1 N N N 109.382 32.550 117.728 -0.414 -1.610 -0.421 O1P  AE1 8  
AE1 O2P  O2P  O 0 1 N N N 110.994 33.735 119.183 -0.519 -0.361 1.771  O2P  AE1 9  
AE1 C8   C8   C 0 1 N N N 110.689 30.908 119.343 0.620  0.994  -0.273 C8   AE1 10 
AE1 C6   C6   C 0 1 N N S 111.399 30.871 120.735 2.005  0.529  0.181  C6   AE1 11 
AE1 C7   C7   C 0 1 N N N 112.717 31.625 120.691 2.990  1.660  0.030  C7   AE1 12 
AE1 O4   O4   O 0 1 N N N 113.080 32.209 121.860 3.533  1.850  -1.033 O4   AE1 13 
AE1 O3   O3   O 0 1 N N N 113.404 31.698 119.658 3.263  2.457  1.075  O3   AE1 14 
AE1 C5   C5   C 0 1 N N N 111.715 29.396 121.175 2.453  -0.655 -0.677 C5   AE1 15 
AE1 C16  C16  C 0 1 N N N 111.857 29.083 122.720 3.780  -1.199 -0.144 C16  AE1 16 
AE1 C17  C17  C 0 1 N N N 112.205 27.553 122.873 3.569  -1.773 1.259  C17  AE1 17 
AE1 C18  C18  C 0 1 N N N 110.561 29.346 123.543 4.290  -2.301 -1.074 C18  AE1 18 
AE1 HO1  HO1  H 0 1 N N N 112.967 34.892 114.777 -6.692 -0.456 0.046  HO1  AE1 19 
AE1 H21  1H2  H 0 1 N N N 111.046 34.176 115.858 -3.223 -1.487 -0.356 H21  AE1 20 
AE1 H22  2H2  H 0 1 N N N 110.288 32.738 115.355 -3.227 -0.887 1.320  H22  AE1 21 
AE1 H1   H1   H 0 1 N N N 112.849 32.886 117.084 -2.486 1.358  0.462  H1   AE1 22 
AE1 HN1  1HN  H 0 1 N N N 112.403 30.460 117.364 -2.201 -0.146 -2.015 HN1  AE1 23 
AE1 HN2  2HN  H 0 1 N N N 112.579 30.779 115.711 -3.338 0.971  -1.733 HN2  AE1 24 
AE1 H1P  H1P  H 0 1 N N N 108.794 32.579 118.473 -0.500 -1.454 -1.371 H1P  AE1 25 
AE1 H81  1H8  H 0 1 N N N 109.622 30.615 119.486 0.412  1.979  0.145  H81  AE1 26 
AE1 H82  2H8  H 0 1 N N N 111.075 30.059 118.730 0.595  1.049  -1.362 H82  AE1 27 
AE1 H6   H6   H 0 1 N N N 110.700 31.347 121.462 1.961  0.224  1.227  H6   AE1 28 
AE1 HO3  HO3  H 0 1 N N N 114.228 32.169 119.630 3.895  3.183  0.977  HO3  AE1 29 
AE1 H51  1H5  H 0 1 N N N 110.948 28.715 120.736 2.583  -0.328 -1.709 H51  AE1 30 
AE1 H52  2H5  H 0 1 N N N 112.635 29.050 120.649 1.697  -1.439 -0.638 H52  AE1 31 
AE1 H16  H16  H 0 1 N N N 112.646 29.763 123.115 4.512  -0.393 -0.100 H16  AE1 32 
AE1 H171 1H17 H 0 0 N N N 112.305 27.332 123.961 4.514  -2.160 1.639  H171 AE1 33 
AE1 H172 2H17 H 0 0 N N N 111.468 26.889 122.363 3.205  -0.987 1.922  H172 AE1 34 
AE1 H173 3H17 H 0 0 N N N 113.104 27.253 122.286 2.837  -2.579 1.215  H173 AE1 35 
AE1 H183 3H18 H 0 0 N N N 109.701 28.785 123.107 5.236  -2.689 -0.694 H183 AE1 36 
AE1 H181 1H18 H 0 0 N N N 110.661 29.125 124.631 3.558  -3.108 -1.118 H181 AE1 37 
AE1 H182 2H18 H 0 0 N N N 110.203 30.390 123.386 4.441  -1.893 -2.073 H182 AE1 38 
# 
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 
AE1 O1  C3   SING N N 1  
AE1 O1  HO1  SING N N 2  
AE1 C3  O2   DOUB N N 3  
AE1 C3  C2   SING N N 4  
AE1 C2  C1   SING N N 5  
AE1 C2  H21  SING N N 6  
AE1 C2  H22  SING N N 7  
AE1 C1  N    SING N N 8  
AE1 C1  P    SING N N 9  
AE1 C1  H1   SING N N 10 
AE1 N   HN1  SING N N 11 
AE1 N   HN2  SING N N 12 
AE1 P   O1P  SING N N 13 
AE1 P   O2P  DOUB N N 14 
AE1 P   C8   SING N N 15 
AE1 O1P H1P  SING N N 16 
AE1 C8  C6   SING N N 17 
AE1 C8  H81  SING N N 18 
AE1 C8  H82  SING N N 19 
AE1 C6  C7   SING N N 20 
AE1 C6  C5   SING N N 21 
AE1 C6  H6   SING N N 22 
AE1 C7  O4   DOUB N N 23 
AE1 C7  O3   SING N N 24 
AE1 O3  HO3  SING N N 25 
AE1 C5  C16  SING N N 26 
AE1 C5  H51  SING N N 27 
AE1 C5  H52  SING N N 28 
AE1 C16 C17  SING N N 29 
AE1 C16 C18  SING N N 30 
AE1 C16 H16  SING N N 31 
AE1 C17 H171 SING N N 32 
AE1 C17 H172 SING N N 33 
AE1 C17 H173 SING N N 34 
AE1 C18 H183 SING N N 35 
AE1 C18 H181 SING N N 36 
AE1 C18 H182 SING N N 37 
# 
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 
AE1 SMILES           ACDLabs              10.04 O=P(O)(CC(C(=O)O)CC(C)C)C(N)CC(=O)O                                                                                                         
AE1 InChI            InChI                1.02b InChI=1/C10H20NO6P/c1-6(2)3-7(10(14)15)5-18(16,17)8(11)4-9(12)13/h6-8H,3-5,11H2,1-2H3,(H,12,13)(H,14,15)(H,16,17)/t7-,8-/m1/s1/f/h12,14,16H 
AE1 InChIKey         InChI                1.02b UCHSLOWIDRXYFJ-UQCZBTEODG                                                                                                                   
AE1 SMILES_CANONICAL CACTVS               3.341 CC(C)C[C@H](C[P@@](O)(=O)[C@@H](N)CC(O)=O)C(O)=O                                                                                            
AE1 SMILES           CACTVS               3.341 CC(C)C[CH](C[P](O)(=O)[CH](N)CC(O)=O)C(O)=O                                                                                                 
AE1 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 CC(C)C[C@H](C[P@@](=O)([C@H](CC(=O)O)N)O)C(=O)O                                                                                             
AE1 SMILES           "OpenEye OEToolkits" 1.5.0 CC(C)CC(CP(=O)(C(CC(=O)O)N)O)C(=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 
AE1 "SYSTEMATIC NAME" ACDLabs              10.04 "(2S)-2-{[(S)-[(1R)-1-amino-2-carboxyethyl](hydroxy)phosphoryl]methyl}-4-methylpentanoic acid"      
AE1 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "(2S)-2-[[[(1R)-1-amino-3-hydroxy-3-oxo-propyl]-hydroxy-phosphoryl]methyl]-4-methyl-pentanoic acid" 
# 
