data_55P
# 
_chem_comp.id                                    55P 
_chem_comp.name                                  "(2R,4R)-4-amino-2-methyl-5-phenylpentanoic acid" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C12 H17 N O2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2015-07-30 
_chem_comp.pdbx_modified_date                    2016-07-22 
_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                        207.269 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     55P 
_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        4ZOL 
_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 
55P NBI N5  N 0 1 N N N -4.735 22.841 12.970 -0.050 1.003  1.158  NBI 55P 1  
55P CBJ C27 C 0 1 N N R -4.742 21.367 13.029 0.120  0.109  0.004  CBJ 55P 2  
55P CBL C28 C 0 1 N N N -3.612 20.756 12.149 1.525  0.285  -0.575 CBL 55P 3  
55P CBT C29 C 0 1 N N R -2.401 20.100 12.905 2.561  -0.178 0.451  CBT 55P 4  
55P CBX C30 C 0 1 N N N -1.007 20.420 12.255 2.406  -1.682 0.689  CBX 55P 5  
55P CBU C31 C 0 1 N N N -2.350 20.209 14.501 3.946  0.108  -0.068 CBU 55P 6  
55P O   O6  O 0 1 N N N -1.560 21.019 15.097 5.020  -0.215 0.669  O   55P 7  
55P OXT O7  O 0 1 N N N -3.027 19.322 15.083 4.090  0.630  -1.149 OXT 55P 8  
55P CBM C32 C 0 1 N N N -6.153 20.918 12.607 -0.919 0.454  -1.065 CBM 55P 9  
55P CBN C33 C 0 1 Y N N -7.128 21.706 13.298 -2.300 0.164  -0.536 CBN 55P 10 
55P CBO C34 C 0 1 Y N N -7.837 22.759 12.667 -2.861 -1.086 -0.717 CBO 55P 11 
55P CBP C35 C 0 1 Y N N -8.795 23.586 13.308 -4.127 -1.352 -0.231 CBP 55P 12 
55P CBQ C36 C 0 1 Y N N -9.090 23.335 14.664 -4.833 -0.368 0.435  CBQ 55P 13 
55P CBR C37 C 0 1 Y N N -8.415 22.273 15.296 -4.272 0.882  0.617  CBR 55P 14 
55P CBS C38 C 0 1 Y N N -7.455 21.467 14.640 -3.003 1.147  0.135  CBS 55P 15 
55P H43 H43 H 0 1 N N N -5.470 23.202 13.544 0.071  1.968  0.889  H43 55P 16 
55P H44 H44 H 0 1 N N N -4.575 21.048 14.068 -0.016 -0.924 0.322  H44 55P 17 
55P H45 H45 H 0 1 N N N -3.212 21.561 11.515 1.621  -0.310 -1.482 H45 55P 18 
55P H46 H46 H 0 1 N N N -4.067 19.981 11.514 1.692  1.336  -0.811 H46 55P 19 
55P H47 H47 H 0 1 N N N -2.533 19.023 12.725 2.407  0.356  1.389  H47 55P 20 
55P H48 H48 H 0 1 N N N -0.211 19.930 12.835 2.560  -2.215 -0.249 H48 55P 21 
55P H49 H49 H 0 1 N N N -0.990 20.046 11.221 3.144  -2.012 1.420  H49 55P 22 
55P H50 H50 H 0 1 N N N -0.844 21.508 12.254 1.404  -1.889 1.065  H50 55P 23 
55P H51 H51 H 0 1 N N N -1.570 20.843 16.030 5.888  -0.012 0.294  H51 55P 24 
55P H52 H52 H 0 1 N N N -6.273 21.054 11.522 -0.842 1.512  -1.319 H52 55P 25 
55P H53 H53 H 0 1 N N N -6.292 19.857 12.861 -0.737 -0.147 -1.956 H53 55P 26 
55P H54 H54 H 0 1 N N N -7.633 22.945 11.623 -2.309 -1.855 -1.237 H54 55P 27 
55P H55 H55 H 0 1 N N N -9.285 24.386 12.772 -4.566 -2.329 -0.373 H55 55P 28 
55P H56 H56 H 0 1 N N N -9.809 23.937 15.200 -5.823 -0.576 0.814  H56 55P 29 
55P H57 H57 H 0 1 N N N -8.641 22.064 16.331 -4.823 1.651  1.137  H57 55P 30 
55P H58 H58 H 0 1 N N N -6.972 20.664 15.176 -2.563 2.123  0.280  H58 55P 31 
55P H2  H2  H 0 1 N Y N -3.856 23.184 13.301 -0.947 0.859  1.597  H2  55P 32 
# 
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 
55P CBL CBT SING N N 1  
55P CBL CBJ SING N N 2  
55P CBX CBT SING N N 3  
55P CBM CBJ SING N N 4  
55P CBM CBN SING N N 5  
55P CBO CBN DOUB Y N 6  
55P CBO CBP SING Y N 7  
55P CBT CBU SING N N 8  
55P NBI CBJ SING N N 9  
55P CBN CBS SING Y N 10 
55P CBP CBQ DOUB Y N 11 
55P CBU OXT DOUB N N 12 
55P CBU O   SING N N 13 
55P CBS CBR DOUB Y N 14 
55P CBQ CBR SING Y N 15 
55P NBI H43 SING N N 16 
55P CBJ H44 SING N N 17 
55P CBL H45 SING N N 18 
55P CBL H46 SING N N 19 
55P CBT H47 SING N N 20 
55P CBX H48 SING N N 21 
55P CBX H49 SING N N 22 
55P CBX H50 SING N N 23 
55P O   H51 SING N N 24 
55P CBM H52 SING N N 25 
55P CBM H53 SING N N 26 
55P CBO H54 SING N N 27 
55P CBP H55 SING N N 28 
55P CBQ H56 SING N N 29 
55P CBR H57 SING N N 30 
55P CBS H58 SING N N 31 
55P NBI H2  SING N N 32 
# 
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 
55P SMILES           ACDLabs              12.01 "NC(CC(C(=O)O)C)Cc1ccccc1"                                                                                   
55P InChI            InChI                1.03  "InChI=1S/C12H17NO2/c1-9(12(14)15)7-11(13)8-10-5-3-2-4-6-10/h2-6,9,11H,7-8,13H2,1H3,(H,14,15)/t9-,11-/m1/s1" 
55P InChIKey         InChI                1.03  TVHNWAKCVXFPNB-MWLCHTKSSA-N                                                                                  
55P SMILES_CANONICAL CACTVS               3.385 "C[C@H](C[C@@H](N)Cc1ccccc1)C(O)=O"                                                                          
55P SMILES           CACTVS               3.385 "C[CH](C[CH](N)Cc1ccccc1)C(O)=O"                                                                             
55P SMILES_CANONICAL "OpenEye OEToolkits" 1.9.2 "C[C@H](C[C@H](Cc1ccccc1)N)C(=O)O"                                                                           
55P SMILES           "OpenEye OEToolkits" 1.9.2 "CC(CC(Cc1ccccc1)N)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 
55P "SYSTEMATIC NAME" ACDLabs              12.01 "(2R,4R)-4-amino-2-methyl-5-phenylpentanoic acid"   
55P "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.9.2 "(2R,4R)-4-azanyl-2-methyl-5-phenyl-pentanoic 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 
55P "Create component" 2015-07-30 RCSB 
55P "Initial release"  2016-07-27 RCSB 
# 
