data_RT1
# 
_chem_comp.id                                    RT1 
_chem_comp.name                                  "(2S)-3-[(S)-[(1R)-1-amino-2-phenylethyl](hydroxy)phosphoryl]-2-methylpropanoic acid" 
_chem_comp.type                                  PEPTIDE-LIKE 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C12 H18 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                     2010-03-14 
_chem_comp.pdbx_modified_date                    2012-01-13 
_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                        271.249 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     RT1 
_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        2X97 
_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 
RT1 C1  C1  C 0 1 Y N N 28.171 3.265  44.732 -3.608 -0.064 1.158  C1  RT1 1  
RT1 C2  C2  C 0 1 Y N N 28.042 4.642  44.615 -4.153 -1.333 1.202  C2  RT1 2  
RT1 C3  C3  C 0 1 Y N N 27.323 5.065  43.474 -3.947 -2.211 0.154  C3  RT1 3  
RT1 C4  C4  C 0 1 Y N N 26.773 4.178  42.519 -3.196 -1.818 -0.938 C4  RT1 4  
RT1 C5  C5  C 0 1 Y N N 26.937 2.791  42.668 -2.652 -0.548 -0.983 C5  RT1 5  
RT1 C6  C6  C 0 1 Y N N 27.660 2.352  43.775 -2.858 0.329  0.066  C6  RT1 6  
RT1 C7  C7  C 0 1 N N N 27.850 0.849  44.103 -2.264 1.713  0.017  C7  RT1 7  
RT1 C8  C8  C 0 1 N N R 26.507 0.389  44.788 -0.869 1.693  0.646  C8  RT1 8  
RT1 P1  P1  P 0 1 N N N 26.519 -1.353 45.266 0.198  0.542  -0.281 P1  RT1 9  
RT1 O1  O1  O 0 1 N N N 25.172 -1.763 45.836 0.306  1.026  -1.813 O1  RT1 10 
RT1 O2  O2  O 0 1 N N N 27.435 -1.658 46.430 -0.385 -0.818 -0.234 O2  RT1 11 
RT1 N   N   N 0 1 N N N 26.273 1.128  46.025 -0.291 3.042  0.598  N   RT1 12 
RT1 C9  C9  C 0 1 N N N 26.906 -2.300 43.801 1.860  0.517  0.468  C9  RT1 13 
RT1 CA  CA  C 0 1 N N S 27.355 -3.750 44.011 2.718  -0.539 -0.231 CA  RT1 14 
RT1 C11 C11 C 0 1 N N N 27.055 -4.699 42.746 3.146  -0.022 -1.605 C11 RT1 15 
RT1 C   C   C 0 1 N N N 28.930 -3.715 44.087 3.942  -0.823 0.602  C   RT1 16 
RT1 O   O   O 0 1 N N N 29.562 -2.793 43.548 4.110  -0.240 1.647  O   RT1 17 
RT1 H1  H1  H 0 1 N N N 28.686 2.869  45.595 -3.773 0.624  1.975  H1  RT1 18 
RT1 H9  H9  H 0 1 N N N 28.456 5.332  45.335 -4.739 -1.640 2.056  H9  RT1 19 
RT1 H3  H3  H 0 1 N N N 27.186 6.125  43.323 -4.372 -3.203 0.189  H3  RT1 20 
RT1 H4  H4  H 0 1 N N N 26.226 4.568  41.674 -3.035 -2.504 -1.757 H4  RT1 21 
RT1 H5  H5  H 0 1 N N N 26.521 2.095  41.955 -2.066 -0.242 -1.836 H5  RT1 22 
RT1 H6  H6  H 0 1 N N N 28.038 0.271  43.186 -2.191 2.041  -1.020 H6  RT1 23 
RT1 H7  H7  H 0 1 N N N 28.703 0.703  44.781 -2.902 2.402  0.571  H7  RT1 24 
RT1 H8  H8  H 0 1 N N N 25.729 0.574  44.033 -0.943 1.365  1.683  H8  RT1 25 
RT1 HN2 HN2 H 0 1 N N N 25.417 0.820  46.441 0.603  3.069  1.065  HN2 RT1 26 
RT1 H10 H10 H 0 1 N N N 25.287 -2.080 46.724 0.681  1.911  -1.920 H10 RT1 27 
RT1 H11 H11 H 0 1 N N N 25.994 -2.330 43.186 2.324  1.497  0.353  H11 RT1 28 
RT1 H12 H12 H 0 1 N N N 27.727 -1.779 43.287 1.777  0.276  1.528  H12 RT1 29 
RT1 H13 H13 H 0 1 N N N 26.829 -4.134 44.897 2.140  -1.456 -0.351 H13 RT1 30 
RT1 H14 H14 H 0 1 N N N 27.401 -5.720 42.963 3.757  -0.774 -2.103 H14 RT1 31 
RT1 H15 H15 H 0 1 N N N 25.973 -4.713 42.546 2.261  0.183  -2.208 H15 RT1 32 
RT1 H16 H16 H 0 1 N N N 27.586 -4.312 41.864 3.724  0.895  -1.485 H16 RT1 33 
RT1 H2  H2  H 0 1 N Y N 27.029 0.965  46.659 -0.213 3.369  -0.353 H2  RT1 34 
RT1 OXT OXT O 0 1 N Y N 29.871 -4.600 44.701 4.845  -1.723 0.183  OXT RT1 35 
RT1 HXT HXT H 0 1 N Y N 30.752 -4.278 44.554 5.613  -1.871 0.751  HXT RT1 36 
# 
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 
RT1 C1  C2  SING Y N 1  
RT1 C1  C6  DOUB Y N 2  
RT1 C1  H1  SING N N 3  
RT1 C2  C3  DOUB Y N 4  
RT1 C2  H9  SING N N 5  
RT1 C3  C4  SING Y N 6  
RT1 C3  H3  SING N N 7  
RT1 C4  C5  DOUB Y N 8  
RT1 C4  H4  SING N N 9  
RT1 C5  C6  SING Y N 10 
RT1 C5  H5  SING N N 11 
RT1 C6  C7  SING N N 12 
RT1 C7  C8  SING N N 13 
RT1 C7  H6  SING N N 14 
RT1 C7  H7  SING N N 15 
RT1 C8  N   SING N N 16 
RT1 C8  P1  SING N N 17 
RT1 C8  H8  SING N N 18 
RT1 P1  O1  SING N N 19 
RT1 P1  O2  DOUB N N 20 
RT1 P1  C9  SING N N 21 
RT1 O1  H10 SING N N 22 
RT1 N   HN2 SING N N 23 
RT1 C9  CA  SING N N 24 
RT1 C9  H11 SING N N 25 
RT1 C9  H12 SING N N 26 
RT1 CA  C11 SING N N 27 
RT1 CA  C   SING N N 28 
RT1 CA  H13 SING N N 29 
RT1 C11 H14 SING N N 30 
RT1 C11 H15 SING N N 31 
RT1 C11 H16 SING N N 32 
RT1 C   O   DOUB N N 33 
RT1 N   H2  SING N N 34 
RT1 C   OXT SING N N 35 
RT1 OXT HXT SING N N 36 
# 
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 
RT1 SMILES           ACDLabs              12.01 "O=C(O)C(C)CP(=O)(O)C(N)Cc1ccccc1"                                                                                              
RT1 SMILES_CANONICAL CACTVS               3.370 "C[C@H](C[P](O)(=O)[C@@H](N)Cc1ccccc1)C(O)=O"                                                                                   
RT1 SMILES           CACTVS               3.370 "C[CH](C[P](O)(=O)[CH](N)Cc1ccccc1)C(O)=O"                                                                                      
RT1 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.0 "C[C@H](C[P@@](=O)([C@H](Cc1ccccc1)N)O)C(=O)O"                                                                                  
RT1 SMILES           "OpenEye OEToolkits" 1.7.0 "CC(CP(=O)(C(Cc1ccccc1)N)O)C(=O)O"                                                                                              
RT1 InChI            InChI                1.03  "InChI=1S/C12H18NO4P/c1-9(12(14)15)8-18(16,17)11(13)7-10-5-3-2-4-6-10/h2-6,9,11H,7-8,13H2,1H3,(H,14,15)(H,16,17)/t9-,11-/m1/s1" 
RT1 InChIKey         InChI                1.03  SMNGNHRXUGKQDP-MWLCHTKSSA-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 
RT1 "SYSTEMATIC NAME" ACDLabs              12.01 "(2S)-3-[(S)-[(1R)-1-amino-2-phenylethyl](hydroxy)phosphoryl]-2-methylpropanoic acid" 
RT1 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.0 "(2S)-3-[[(1R)-1-azanyl-2-phenyl-ethyl]-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 
RT1 "Create component"  2010-03-14 RCSB 
RT1 "Modify descriptor" 2011-06-04 RCSB 
# 
