data_LY0
# 
_chem_comp.id                                    LY0 
_chem_comp.name                                  "(2R)-3-[(R)-[(1R)-1-aminoethyl](hydroxy)phosphoryl]-2-methylpropanoic acid" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C6 H14 N O4 P" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2010-02-26 
_chem_comp.pdbx_modified_date                    2011-06-04 
_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                        195.153 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     LY0 
_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        3LY0 
_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 
LY0 P    P    P 0 1 N N N 65.302 30.523 30.114 -1.097 -0.323 -0.237 P    LY0 1  
LY0 C1   C1   C 0 1 N N N 67.531 29.985 28.522 -2.577 1.559  1.102  C1   LY0 2  
LY0 N1   N1   N 0 1 N N N 65.369 30.515 27.433 -3.745 0.113  -0.493 N1   LY0 3  
LY0 C2   C2   C 0 1 N N R 66.022 29.878 28.564 -2.496 0.846  -0.250 C2   LY0 4  
LY0 C4   C4   C 0 1 N N N 65.809 29.475 31.535 0.453  0.588  0.064  C4   LY0 5  
LY0 C5   C5   C 0 1 N N R 66.326 30.219 32.733 1.639  -0.373 -0.049 C5   LY0 6  
LY0 C6   C6   C 0 1 N N N 65.462 31.386 33.123 2.916  0.418  -0.169 C6   LY0 7  
LY0 C7   C7   C 0 1 N N N 66.747 29.341 33.884 1.701  -1.255 1.199  C7   LY0 8  
LY0 O31  O31  O 0 1 N N N 63.807 30.507 29.901 -1.018 -1.012 -1.544 O31  LY0 9  
LY0 O32  O32  O 0 1 N N N 65.761 32.007 30.307 -1.317 -1.409 0.930  O32  LY0 10 
LY0 O61  O61  O 0 1 N N N 65.951 32.307 33.990 4.092  -0.219 -0.280 O61  LY0 11 
LY0 O62  O62  O 0 1 N N N 64.319 31.537 32.656 2.882  1.626  -0.164 O62  LY0 12 
LY0 H1   H1   H 0 1 N N N 67.901 29.582 27.568 -2.726 0.823  1.892  H1   LY0 13 
LY0 H1A  H1A  H 0 1 N N N 67.826 31.041 28.613 -1.650 2.103  1.282  H1A  LY0 14 
LY0 H1B  H1B  H 0 1 N N N 67.962 29.410 29.355 -3.413 2.258  1.094  H1B  LY0 15 
LY0 HN1  HN1  H 0 1 N N N 65.760 30.165 26.582 -3.873 -0.619 0.190  HN1  LY0 16 
LY0 HN1A HN1A H 0 0 N N N 64.390 30.314 27.457 -4.536 0.739  -0.504 HN1A LY0 17 
LY0 H2   H2   H 0 1 N N N 65.829 28.796 28.511 -2.347 1.582  -1.040 H2   LY0 18 
LY0 H4   H4   H 0 1 N N N 64.926 28.902 31.856 0.558  1.382  -0.675 H4   LY0 19 
LY0 H4A  H4A  H 0 1 N N N 66.612 28.810 31.186 0.431  1.022  1.064  H4A  LY0 20 
LY0 H5   H5   H 0 1 N N N 67.274 30.666 32.399 1.516  -1.000 -0.932 H5   LY0 21 
LY0 H7   H7   H 0 1 N N N 67.109 29.969 34.711 2.546  -1.939 1.119  H7   LY0 22 
LY0 H7A  H7A  H 0 1 N N N 65.887 28.746 34.225 1.824  -0.628 2.082  H7A  LY0 23 
LY0 H7B  H7B  H 0 1 N N N 67.552 28.667 33.556 0.777  -1.827 1.286  H7B  LY0 24 
LY0 HO32 HO32 H 0 0 N N N 65.007 32.582 30.250 -1.378 -1.028 1.817  HO32 LY0 25 
LY0 HO61 HO61 H 0 0 N N N 65.303 32.988 34.128 4.884  0.330  -0.354 HO61 LY0 26 
# 
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 
LY0 C2  P    SING N N 1  
LY0 O31 P    DOUB N N 2  
LY0 P   O32  SING N N 3  
LY0 P   C4   SING N N 4  
LY0 C1  C2   SING N N 5  
LY0 C1  H1   SING N N 6  
LY0 C1  H1A  SING N N 7  
LY0 C1  H1B  SING N N 8  
LY0 N1  C2   SING N N 9  
LY0 N1  HN1  SING N N 10 
LY0 N1  HN1A SING N N 11 
LY0 C2  H2   SING N N 12 
LY0 C4  C5   SING N N 13 
LY0 C4  H4   SING N N 14 
LY0 C4  H4A  SING N N 15 
LY0 C5  C6   SING N N 16 
LY0 C5  C7   SING N N 17 
LY0 C5  H5   SING N N 18 
LY0 O62 C6   DOUB N N 19 
LY0 C6  O61  SING N N 20 
LY0 C7  H7   SING N N 21 
LY0 C7  H7A  SING N N 22 
LY0 C7  H7B  SING N N 23 
LY0 O32 HO32 SING N N 24 
LY0 O61 HO61 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 
LY0 SMILES_CANONICAL CACTVS               3.352 "C[C@H](N)[P](O)(=O)C[C@H](C)C(O)=O"                                                             
LY0 SMILES           CACTVS               3.352 "C[CH](N)[P](O)(=O)C[CH](C)C(O)=O"                                                               
LY0 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.0 "C[C@@H](C[P@](=O)([C@H](C)N)O)C(=O)O"                                                           
LY0 SMILES           "OpenEye OEToolkits" 1.7.0 "CC(CP(=O)(C(C)N)O)C(=O)O"                                                                       
LY0 InChI            InChI                1.03  "InChI=1S/C6H14NO4P/c1-4(6(8)9)3-12(10,11)5(2)7/h4-5H,3,7H2,1-2H3,(H,8,9)(H,10,11)/t4-,5+/m0/s1" 
LY0 InChIKey         InChI                1.03  XXVGIEKADYFHOF-CRCLSJGQSA-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 
LY0 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.6.1 "(2R)-3-[[(1R)-1-azanylethyl]-hydroxy-phosphoryl]-2-methyl-propanoic acid" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
LY0 "Create component"  2010-02-26 RCSB 
LY0 "Modify descriptor" 2011-06-04 RCSB 
# 
