data_4PH
# 
_chem_comp.id                                    4PH 
_chem_comp.name                                  4-methyl-L-phenylalanine 
_chem_comp.type                                  "L-peptide linking" 
_chem_comp.pdbx_type                             ATOMP 
_chem_comp.formula                               "C10 H13 N O2" 
_chem_comp.mon_nstd_parent_comp_id               PHE 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2008-01-18 
_chem_comp.pdbx_modified_date                    2009-01-07 
_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                        179.216 
_chem_comp.one_letter_code                       F 
_chem_comp.three_letter_code                     4PH 
_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        3BV9 
_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 
4PH C1   C1   C 0 1 N N S 13.432 15.275 19.365 -1.687 -0.056 0.414  C1   4PH 1  
4PH C3   C3   C 0 1 N N N 13.052 16.384 18.505 -0.862 0.261  -0.835 C3   4PH 2  
4PH C4   C4   C 0 1 Y N N 12.092 17.296 19.171 0.605  0.184  -0.500 C4   4PH 3  
4PH C5   C5   C 0 1 Y N N 10.544 17.254 18.929 1.272  1.309  -0.050 C5   4PH 4  
4PH C6   C6   C 0 1 Y N N 12.625 18.347 20.142 1.284  -1.012 -0.638 C6   4PH 5  
4PH C7   C7   C 0 1 Y N N 9.595  18.181 19.589 2.618  1.238  0.256  C7   4PH 6  
4PH C8   C8   C 0 1 Y N N 11.652 19.336 20.852 2.630  -1.083 -0.331 C8   4PH 7  
4PH C9   C9   C 0 1 Y N N 10.134 19.229 20.549 3.297  0.043  0.113  C9   4PH 8  
4PH C32  C32  C 0 1 N N N 12.332 14.292 19.762 -3.150 0.141  0.113  C32  4PH 9  
4PH C33  C33  C 0 1 N N N 9.164  20.212 21.225 4.765  -0.034 0.447  C33  4PH 10 
4PH O5   O5   O 0 1 N N N 11.760 13.491 18.969 -3.849 -0.813 -0.134 O5   4PH 11 
4PH N3   N3   N 0 1 N N N 14.325 14.492 18.544 -1.452 -1.449 0.816  N3   4PH 12 
4PH OXT  OXT  O 0 1 N Y N 11.876 14.286 21.067 -3.677 1.375  0.120  OXT  4PH 13 
4PH H1   H1   H 0 1 N N N 13.809 15.714 20.300 -1.390 0.610  1.225  H1   4PH 14 
4PH H3   H3   H 0 1 N N N 13.956 16.954 18.245 -1.095 -0.461 -1.617 H3   4PH 15 
4PH H3A  H3A  H 0 1 N N N 12.566 15.971 17.609 -1.103 1.265  -1.184 H3A  4PH 16 
4PH H5   H5   H 0 1 N N N 10.150 16.514 18.248 0.741  2.243  0.061  H5   4PH 17 
4PH H6   H6   H 0 1 N N N 13.685 18.406 20.338 0.762  -1.892 -0.985 H6   4PH 18 
4PH H7   H7   H 0 1 N N N 8.536  18.113 19.391 3.139  2.117  0.607  H7   4PH 19 
4PH H8   H8   H 0 1 N N N 12.026 20.080 21.540 3.160  -2.018 -0.439 H8   4PH 20 
4PH H33  H33  H 0 1 N N N 8.932  19.859 22.241 4.885  -0.301 1.497  H33  4PH 21 
4PH H33A H33A H 0 0 N N N 9.630  21.207 21.280 5.240  -0.791 -0.177 H33A 4PH 22 
4PH H33B H33B H 0 0 N N N 8.236  20.273 20.638 5.231  0.934  0.263  H33B 4PH 23 
4PH HN3  HN3  H 0 1 N N N 13.893 14.311 17.660 -1.936 -1.664 1.675  HN3  4PH 24 
4PH HN3A HN3A H 0 0 N Y N 15.176 14.997 18.402 -1.720 -2.087 0.081  HN3A 4PH 25 
4PH HOXT HOXT H 0 0 N Y N 11.175 13.651 21.155 -4.620 1.452  -0.080 HOXT 4PH 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 
4PH C3  C1   SING N N 1  
4PH N3  C1   SING N N 2  
4PH C1  C32  SING N N 3  
4PH C1  H1   SING N N 4  
4PH C3  C4   SING N N 5  
4PH C3  H3   SING N N 6  
4PH C3  H3A  SING Y N 7  
4PH C5  C4   DOUB Y N 8  
4PH C4  C6   SING Y N 9  
4PH C5  C7   SING N N 10 
4PH C5  H5   SING Y N 11 
4PH C6  C8   DOUB N N 12 
4PH C6  H6   SING Y N 13 
4PH C7  C9   DOUB N N 14 
4PH C7  H7   SING N N 15 
4PH C9  C8   SING Y N 16 
4PH C8  H8   SING N N 17 
4PH C9  C33  SING N N 18 
4PH O5  C32  DOUB N N 19 
4PH C32 OXT  SING N N 20 
4PH C33 H33  SING N N 21 
4PH C33 H33A SING N N 22 
4PH C33 H33B SING N N 23 
4PH N3  HN3  SING N N 24 
4PH N3  HN3A SING N N 25 
4PH OXT HOXT SING N N 26 
# 
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 
4PH SMILES           ACDLabs              10.04 "O=C(O)C(N)Cc1ccc(cc1)C"                                                                           
4PH InChI            InChI                1.02b "InChI=1/C10H13NO2/c1-7-2-4-8(5-3-7)6-9(11)10(12)13/h2-5,9H,6,11H2,1H3,(H,12,13)/t9-/m0/s1/f/h12H" 
4PH InChIKey         InChI                1.02b DQLHSFUMICQIMB-MTKRLYFKDP                                                                          
4PH SMILES_CANONICAL CACTVS               3.341 "Cc1ccc(C[C@H](N)C(O)=O)cc1"                                                                       
4PH SMILES           CACTVS               3.341 "Cc1ccc(C[CH](N)C(O)=O)cc1"                                                                        
4PH SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "Cc1ccc(cc1)C[C@@H](C(=O)O)N"                                                                      
4PH SMILES           "OpenEye OEToolkits" 1.5.0 "Cc1ccc(cc1)CC(C(=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 
4PH "SYSTEMATIC NAME" ACDLabs              10.04 4-methyl-L-phenylalanine                        
4PH "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "(2S)-2-amino-3-(4-methylphenyl)propanoic acid" 
# 
