data_PPX
# 
_chem_comp.id                                    PPX 
_chem_comp.name                                  [PHENYLALANINYL-PROLINYL]-[2-(PYRIDIN-4-YLAMINO)-ETHYL]-AMINE 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C21 H27 N5 O2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     1999-07-08 
_chem_comp.pdbx_modified_date                    2008-10-14 
_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                        381.471 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     PPX 
_chem_comp.pdbx_model_coordinates_details        ? 
_chem_comp.pdbx_model_coordinates_missing_flag   N 
_chem_comp.pdbx_ideal_coordinates_details        ? 
_chem_comp.pdbx_ideal_coordinates_missing_flag   N 
_chem_comp.pdbx_model_coordinates_db_code        1QBV 
_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 
PPX N1   N1   N 0 1 N N N 16.575 -16.957 23.518 1.949  0.341  3.796  N1   PPX 1  
PPX C2   C2   C 0 1 N N R 17.851 -16.186 23.667 0.506  0.124  3.629  C2   PPX 2  
PPX C3   C3   C 0 1 N N N 18.137 -15.971 25.161 0.025  -0.909 4.649  C3   PPX 3  
PPX C4   C4   C 0 1 Y N N 22.257 -14.810 25.497 0.299  -0.405 6.042  C4   PPX 4  
PPX C5   C5   C 0 1 Y N N 19.934 -14.391 25.984 -0.651 0.349  6.704  C5   PPX 5  
PPX C6   C6   C 0 1 Y N N 20.586 -16.450 24.993 1.499  -0.702 6.661  C6   PPX 6  
PPX C7   C7   C 0 1 Y N N 21.260 -13.989 26.022 -0.399 0.812  7.982  C7   PPX 7  
PPX C8   C8   C 0 1 Y N N 21.924 -16.056 25.027 1.752  -0.236 7.938  C8   PPX 8  
PPX C9   C9   C 0 1 Y N N 22.251 -14.802 25.541 0.802  0.519  8.599  C9   PPX 9  
PPX C10  C10  C 0 1 N N N 17.604 -14.837 22.963 0.232  -0.380 2.235  C10  PPX 10 
PPX O11  O11  O 0 1 N N N 16.570 -14.215 23.190 1.066  -1.042 1.655  O11  PPX 11 
PPX N12  N12  N 0 1 N N N 18.520 -14.427 22.064 -0.939 -0.095 1.634  N12  PPX 12 
PPX C13  C13  C 0 1 N N N 19.598 -15.261 21.476 -2.036 0.696  2.221  C13  PPX 13 
PPX C14  C14  C 0 1 N N S 18.379 -13.143 21.349 -1.333 -0.516 0.282  C14  PPX 14 
PPX C15  C15  C 0 1 N N N 19.582 -13.155 20.372 -2.761 0.014  0.034  C15  PPX 15 
PPX C16  C16  C 0 1 N N N 20.510 -14.234 20.912 -3.308 0.228  1.471  C16  PPX 16 
PPX C17  C17  C 0 1 N N N 17.060 -13.064 20.596 -0.388 0.060  -0.740 C17  PPX 17 
PPX O18  O18  O 0 1 N N N 16.720 -13.966 19.834 0.540  0.753  -0.385 O18  PPX 18 
PPX N19  N19  N 0 1 N N N 16.302 -11.996 20.811 -0.576 -0.195 -2.050 N19  PPX 19 
PPX C20  C20  C 0 1 N N N 14.996 -11.785 20.177 0.342  0.364  -3.045 C20  PPX 20 
PPX C30  C30  C 0 1 N N N 14.053 -11.040 21.076 -0.091 -0.074 -4.445 C30  PPX 21 
PPX N27  N27  N 0 1 N N N 13.172 -11.983 21.665 0.827  0.485  -5.439 N27  PPX 22 
PPX C21  C21  C 0 1 Y N N 12.372 -11.656 22.674 0.633  0.221  -6.792 C21  PPX 23 
PPX C22  C22  C 0 1 Y N N 11.452 -12.613 23.063 1.497  0.745  -7.753 C22  PPX 24 
PPX C23  C23  C 0 1 Y N N 10.603 -12.362 24.144 1.270  0.460  -9.083 C23  PPX 25 
PPX N24  N24  N 0 1 Y N N 10.682 -11.213 24.814 0.253  -0.297 -9.449 N24  PPX 26 
PPX C25  C25  C 0 1 Y N N 11.567 -10.259 24.456 -0.585 -0.811 -8.570 C25  PPX 27 
PPX C26  C26  C 0 1 Y N N 12.438 -10.457 23.384 -0.425 -0.578 -7.220 C26  PPX 28 
PPX HN11 1HN1 H 0 0 N N N 16.385 -17.099 22.526 2.241  0.945  3.042  HN11 PPX 29 
PPX HN12 2HN1 H 0 0 N N N 15.794 -16.512 24.002 2.396  -0.550 3.642  HN12 PPX 30 
PPX H2   H2   H 0 1 N N N 18.726 -16.716 23.225 -0.022 1.063  3.786  H2   PPX 31 
PPX H31  1H3  H 0 1 N N N 17.437 -15.247 25.641 -1.045 -1.070 4.525  H31  PPX 32 
PPX H32  2H3  H 0 1 N N N 17.878 -16.856 25.788 0.554  -1.849 4.492  H32  PPX 33 
PPX H5   H5   H 0 1 N N N 18.839 -14.385 26.118 -1.590 0.578  6.222  H5   PPX 34 
PPX H6   H6   H 0 1 N N N 19.682 -17.061 24.831 2.241  -1.292 6.145  H6   PPX 35 
PPX H7   H7   H 0 1 N N N 21.531 -13.005 26.442 -1.142 1.402  8.498  H7   PPX 36 
PPX H8   H8   H 0 1 N N N 22.714 -16.728 24.651 2.691  -0.464 8.420  H8   PPX 37 
PPX H9   H9   H 0 1 N N N 23.296 -14.452 25.567 0.998  0.881  9.597  H9   PPX 38 
PPX H131 1H13 H 0 0 N N N 20.075 -15.980 22.180 -2.126 0.487  3.287  H131 PPX 39 
PPX H132 2H13 H 0 0 N N N 19.253 -16.035 20.751 -1.867 1.760  2.055  H132 PPX 40 
PPX H14  H14  H 0 1 N N N 18.374 -12.262 22.033 -1.326 -1.604 0.221  H14  PPX 41 
PPX H151 1H15 H 0 0 N N N 19.296 -13.296 19.303 -3.361 -0.721 -0.500 H151 PPX 42 
PPX H152 2H15 H 0 0 N N N 20.070 -12.161 20.242 -2.729 0.957  -0.510 H152 PPX 43 
PPX H161 1H16 H 0 0 N N N 21.273 -13.858 21.632 -3.687 -0.704 1.888  H161 PPX 44 
PPX H162 2H16 H 0 0 N N N 21.232 -14.630 20.160 -4.076 1.001  1.485  H162 PPX 45 
PPX H19  H19  H 0 1 N N N 16.723 -11.336 21.464 -1.319 -0.750 -2.335 H19  PPX 46 
PPX H201 1H20 H 0 0 N N N 15.101 -11.277 19.189 0.324  1.452  -2.984 H201 PPX 47 
PPX H202 2H20 H 0 0 N N N 14.552 -12.747 19.832 1.353  0.006  -2.848 H202 PPX 48 
PPX H301 1H30 H 0 0 N N N 14.581 -10.413 21.831 -0.073 -1.163 -4.506 H301 PPX 49 
PPX H302 2H30 H 0 0 N N N 13.515 -10.217 20.549 -1.102 0.283  -4.641 H302 PPX 50 
PPX H27  H27  H 0 1 N N N 13.725 -12.789 21.953 1.570  1.040  -5.154 H27  PPX 51 
PPX H22  H22  H 0 1 N N N 11.395 -13.568 22.515 2.331  1.365  -7.461 H22  PPX 52 
PPX H23  H23  H 0 1 N N N 9.847  -13.092 24.478 1.933  0.861  -9.835 H23  PPX 53 
PPX H25  H25  H 0 1 N N N 11.578 -9.321  25.037 -1.405 -1.425 -8.911 H25  PPX 54 
PPX H26  H26  H 0 1 N N N 13.166 -9.678  23.102 -1.115 -1.002 -6.506 H26  PPX 55 
# 
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 
PPX N1  C2   SING N N 1  
PPX N1  HN11 SING N N 2  
PPX N1  HN12 SING N N 3  
PPX C2  C3   SING N N 4  
PPX C2  C10  SING N N 5  
PPX C2  H2   SING N N 6  
PPX C3  C4   SING N N 7  
PPX C3  H31  SING N N 8  
PPX C3  H32  SING N N 9  
PPX C4  C5   DOUB Y N 10 
PPX C4  C6   SING Y N 11 
PPX C5  C7   SING Y N 12 
PPX C5  H5   SING N N 13 
PPX C6  C8   DOUB Y N 14 
PPX C6  H6   SING N N 15 
PPX C7  C9   DOUB Y N 16 
PPX C7  H7   SING N N 17 
PPX C8  C9   SING Y N 18 
PPX C8  H8   SING N N 19 
PPX C9  H9   SING N N 20 
PPX C10 O11  DOUB N N 21 
PPX C10 N12  SING N N 22 
PPX N12 C13  SING N N 23 
PPX N12 C14  SING N N 24 
PPX C13 C16  SING N N 25 
PPX C13 H131 SING N N 26 
PPX C13 H132 SING N N 27 
PPX C14 C15  SING N N 28 
PPX C14 C17  SING N N 29 
PPX C14 H14  SING N N 30 
PPX C15 C16  SING N N 31 
PPX C15 H151 SING N N 32 
PPX C15 H152 SING N N 33 
PPX C16 H161 SING N N 34 
PPX C16 H162 SING N N 35 
PPX C17 O18  DOUB N N 36 
PPX C17 N19  SING N N 37 
PPX N19 C20  SING N N 38 
PPX N19 H19  SING N N 39 
PPX C20 C30  SING N N 40 
PPX C20 H201 SING N N 41 
PPX C20 H202 SING N N 42 
PPX C30 N27  SING N N 43 
PPX C30 H301 SING N N 44 
PPX C30 H302 SING N N 45 
PPX N27 C21  SING N N 46 
PPX N27 H27  SING N N 47 
PPX C21 C22  DOUB Y N 48 
PPX C21 C26  SING Y N 49 
PPX C22 C23  SING Y N 50 
PPX C22 H22  SING N N 51 
PPX C23 N24  DOUB Y N 52 
PPX C23 H23  SING N N 53 
PPX N24 C25  SING Y N 54 
PPX C25 C26  DOUB Y N 55 
PPX C25 H25  SING N N 56 
PPX C26 H26  SING N N 57 
# 
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 
PPX SMILES           ACDLabs              10.04 O=C(NCCNc1ccncc1)C3N(C(=O)C(N)Cc2ccccc2)CCC3                                                                                                                                            
PPX InChI            InChI                1.02b InChI=1/C21H27N5O2/c22-18(15-16-5-2-1-3-6-16)21(28)26-14-4-7-19(26)20(27)25-13-12-24-17-8-10-23-11-9-17/h1-3,5-6,8-11,18-19H,4,7,12-15,22H2,(H,23,24)(H,25,27)/t18-,19+/m1/s1/f/h24-25H 
PPX InChIKey         InChI                1.02b GEIDRYBJURDUSW-VCQOMLRUDX                                                                                                                                                               
PPX SMILES_CANONICAL CACTVS               3.341 N[C@H](Cc1ccccc1)C(=O)N2CCC[C@H]2C(=O)NCCNc3ccncc3                                                                                                                                      
PPX SMILES           CACTVS               3.341 N[CH](Cc1ccccc1)C(=O)N2CCC[CH]2C(=O)NCCNc3ccncc3                                                                                                                                        
PPX SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 c1ccc(cc1)C[C@H](C(=O)N2CCC[C@H]2C(=O)NCCNc3ccncc3)N                                                                                                                                    
PPX SMILES           "OpenEye OEToolkits" 1.5.0 c1ccc(cc1)CC(C(=O)N2CCCC2C(=O)NCCNc3ccncc3)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 
PPX "SYSTEMATIC NAME" ACDLabs              10.04 D-phenylalanyl-N-[2-(pyridin-4-ylamino)ethyl]-L-prolinamide                                      
PPX "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 (2S)-1-[(2R)-2-amino-3-phenyl-propanoyl]-N-[2-(pyridin-4-ylamino)ethyl]pyrrolidine-2-carboxamide 
# 
