data_1E1
# 
_chem_comp.id                                    1E1 
_chem_comp.name                                  "(2R,3S)-3-amino-4-cyclopropyl-2-hydroxybutanamide" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C7 H14 N2 O2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2012-12-18 
_chem_comp.pdbx_modified_date                    2012-12-21 
_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                        158.198 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     1E1 
_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        2OBO 
_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 
1E1 N26 N26 N 0 1 N N N 196.607 -6.349 51.302 0.015  0.158  1.406  N26 1E1 1  
1E1 C27 C27 C 0 1 N N S 197.545 -5.291 50.925 0.040  0.371  -0.048 C27 1E1 2  
1E1 C28 C28 C 0 1 N N N 196.821 -4.131 50.234 1.330  -0.211 -0.627 C28 1E1 3  
1E1 C29 C29 C 0 1 N N N 196.040 -4.658 49.049 2.530  0.568  -0.084 C29 1E1 4  
1E1 C30 C30 C 0 1 N N N 196.669 -4.655 47.695 3.912  0.212  -0.635 C30 1E1 5  
1E1 C31 C31 C 0 1 N N N 195.529 -3.714 48.021 3.529  -0.193 0.790  C31 1E1 6  
1E1 O32 O32 O 0 1 N N N 198.739 -5.896 52.996 -1.108 -1.725 -0.408 O32 1E1 7  
1E1 C33 C33 C 0 1 N N R 198.297 -4.773 52.170 -1.165 -0.324 -0.685 C33 1E1 8  
1E1 O34 O34 O 0 1 N N N 199.318 -2.854 51.206 -3.172 -0.450 0.549  O34 1E1 9  
1E1 N35 N35 N 0 1 N N N 200.677 -4.546 51.823 -2.755 1.539  -0.342 N35 1E1 10 
1E1 C36 C36 C 0 1 N N N 199.485 -3.977 51.693 -2.436 0.249  -0.115 C36 1E1 11 
1E1 H32 H32 H 0 1 N N N 197.104 -7.092 51.750 0.055  -0.825 1.628  H32 1E1 12 
1E1 H33 H33 H 0 1 N N N 198.287 -5.700 50.224 -0.004 1.440  -0.259 H33 1E1 13 
1E1 H34 H34 H 0 1 N N N 197.559 -3.392 49.888 1.417  -1.259 -0.340 H34 1E1 14 
1E1 H35 H35 H 0 1 N N N 196.131 -3.654 50.945 1.309  -0.133 -1.714 H35 1E1 15 
1E1 H36 H36 H 0 1 N N N 195.391 -5.519 49.266 2.340  1.612  0.162  H36 1E1 16 
1E1 H37 H37 H 0 1 N N N 196.508 -5.500 47.010 3.967  -0.577 -1.385 H37 1E1 17 
1E1 H38 H38 H 0 1 N N N 197.688 -4.262 47.560 4.631  1.022  -0.752 H38 1E1 18 
1E1 H39 H39 H 0 1 N N N 195.717 -2.635 48.122 3.997  0.351  1.611  H39 1E1 19 
1E1 H40 H40 H 0 1 N N N 194.538 -3.873 47.571 3.332  -1.249 0.978  H40 1E1 20 
1E1 H41 H41 H 0 1 N N N 199.200 -5.567 53.759 -1.120 -1.940 0.534  H41 1E1 21 
1E1 H42 H42 H 0 1 N N N 197.626 -4.120 52.748 -1.147 -0.166 -1.764 H42 1E1 22 
1E1 H43 H43 H 0 1 N N N 201.498 -4.062 51.519 -3.574 1.908  0.025  H43 1E1 23 
1E1 H44 H44 H 0 1 N N N 200.754 -5.458 52.225 -2.167 2.098  -0.873 H44 1E1 24 
1E1 H2  H2  H 0 1 N Y N 195.923 -5.979 51.931 0.764  0.661  1.857  H2  1E1 25 
# 
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 
1E1 C30 C31 SING N N 1  
1E1 C30 C29 SING N N 2  
1E1 C31 C29 SING N N 3  
1E1 C29 C28 SING N N 4  
1E1 C28 C27 SING N N 5  
1E1 C27 N26 SING N N 6  
1E1 C27 C33 SING N N 7  
1E1 O34 C36 DOUB N N 8  
1E1 C36 N35 SING N N 9  
1E1 C36 C33 SING N N 10 
1E1 C33 O32 SING N N 11 
1E1 N26 H32 SING N N 12 
1E1 C27 H33 SING N N 13 
1E1 C28 H34 SING N N 14 
1E1 C28 H35 SING N N 15 
1E1 C29 H36 SING N N 16 
1E1 C30 H37 SING N N 17 
1E1 C30 H38 SING N N 18 
1E1 C31 H39 SING N N 19 
1E1 C31 H40 SING N N 20 
1E1 O32 H41 SING N N 21 
1E1 C33 H42 SING N N 22 
1E1 N35 H43 SING N N 23 
1E1 N35 H44 SING N N 24 
1E1 N26 H2  SING N N 25 
# 
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 
1E1 SMILES           ACDLabs              12.01 "O=C(N)C(O)C(N)CC1CC1"                                                                  
1E1 InChI            InChI                1.03  "InChI=1S/C7H14N2O2/c8-5(3-4-1-2-4)6(10)7(9)11/h4-6,10H,1-3,8H2,(H2,9,11)/t5-,6+/m0/s1" 
1E1 InChIKey         InChI                1.03  NONOXCXVTONWED-NTSWFWBYSA-N                                                             
1E1 SMILES_CANONICAL CACTVS               3.370 "N[C@@H](CC1CC1)[C@@H](O)C(N)=O"                                                        
1E1 SMILES           CACTVS               3.370 "N[CH](CC1CC1)[CH](O)C(N)=O"                                                            
1E1 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "C1CC1C[C@@H]([C@H](C(=O)N)O)N"                                                         
1E1 SMILES           "OpenEye OEToolkits" 1.7.6 "C1CC1CC(C(C(=O)N)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 
1E1 "SYSTEMATIC NAME" ACDLabs              12.01 "(2R,3S)-3-amino-4-cyclopropyl-2-hydroxybutanamide"    
1E1 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "(2R,3S)-3-azanyl-4-cyclopropyl-2-oxidanyl-butanamide" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
1E1 "Create component" 2012-12-18 RCSB 
1E1 "Initial release"  2012-12-21 RCSB 
# 
