data_4PP
# 
_chem_comp.id                                    4PP 
_chem_comp.name                                  
;(2S)-(3'-AMIDINO-3-BIPHENYL)-5-(4-PYRIDYLAMINO)PENTANOIC ACID
;
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C23 H24 N4 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                        388.462 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     4PP 
_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        1XKA 
_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 
4PP C1C  C1C  C 0 1 N N N 0.520  16.439 19.171 -2.808 -0.097 -1.111 C1C  4PP 1  
4PP O2   O2   O 0 1 N N N 0.048  15.301 19.301 -3.566 0.579  -0.459 O2   4PP 2  
4PP O3   O3   O 0 1 N N N 1.696  16.772 19.787 -3.231 -0.675 -2.246 O3   4PP 3  
4PP N1P  N1P  N 0 1 Y N N -1.637 26.005 17.839 2.359  0.205  -8.675 N1P  4PP 4  
4PP C2P  C2P  C 0 1 Y N N -2.508 25.304 16.982 1.450  -0.747 -8.761 C2P  4PP 5  
4PP C3P  C3P  C 0 1 Y N N -2.583 23.898 17.062 0.674  -1.085 -7.673 C3P  4PP 6  
4PP C4P  C4P  C 0 1 Y N N -1.790 23.196 17.993 0.861  -0.404 -6.470 C4P  4PP 7  
4PP C5P  C5P  C 0 1 Y N N -0.913 23.909 18.858 1.827  0.599  -6.422 C5P  4PP 8  
4PP C6P  C6P  C 0 1 Y N N -0.842 25.307 18.776 2.566  0.872  -7.554 C6P  4PP 9  
4PP N1   N1   N 0 1 N N N -1.902 21.714 18.039 0.098  -0.715 -5.348 N1   4PP 10 
4PP C1   C1   C 0 1 N N S -0.230 17.466 18.299 -1.386 -0.293 -0.651 C1   4PP 11 
4PP C2   C2   C 0 1 N N N 0.096  18.897 18.734 -0.427 0.238  -1.718 C2   4PP 12 
4PP C3   C3   C 0 1 N N N -1.227 19.594 19.036 -0.648 -0.520 -3.027 C3   4PP 13 
4PP C4   C4   C 0 1 N N N -1.018 21.104 19.056 0.310  0.011  -4.094 C4   4PP 14 
4PP N1A  N1A  N 0 1 N N N 4.933  20.312 10.341 2.656  1.346  6.870  N1A  4PP 15 
4PP N2A  N2A  N 0 1 N N N 3.174  18.887 10.025 2.501  -0.500 8.267  N2A  4PP 16 
4PP C1A  C1A  C 0 1 N N N 4.081  19.423 10.817 2.130  0.184  7.131  C1A  4PP 17 
4PP C1D  C1D  C 0 1 Y N N 0.718  16.784 14.071 -0.772 1.843  3.004  C1D  4PP 18 
4PP C2D  C2D  C 0 1 Y N N -0.485 16.274 14.632 -1.150 2.517  1.861  C2D  4PP 19 
4PP C3D  C3D  C 0 1 Y N N -0.780 16.503 16.001 -1.348 1.824  0.680  C3D  4PP 20 
4PP C4D  C4D  C 0 1 Y N N 0.124  17.241 16.820 -1.168 0.454  0.638  C4D  4PP 21 
4PP C5D  C5D  C 0 1 Y N N 1.339  17.756 16.261 -0.784 -0.229 1.774  C5D  4PP 22 
4PP C6D  C6D  C 0 1 Y N N 1.639  17.529 14.883 -0.589 0.462  2.967  C6D  4PP 23 
4PP C1B  C1B  C 0 1 Y N N 5.330  18.733 14.436 -0.362 -2.193 5.623  C1B  4PP 24 
4PP C2B  C2B  C 0 1 Y N N 4.147  18.212 15.037 -0.739 -1.512 4.482  C2B  4PP 25 
4PP C3B  C3B  C 0 1 Y N N 2.949  18.089 14.263 -0.182 -0.267 4.194  C3B  4PP 26 
4PP C4B  C4B  C 0 1 Y N N 2.952  18.489 12.901 0.751  0.291  5.060  C4B  4PP 27 
4PP C5B  C5B  C 0 1 Y N N 4.126  19.005 12.299 1.132  -0.401 6.206  C5B  4PP 28 
4PP C6B  C6B  C 0 1 Y N N 5.319  19.130 13.065 0.567  -1.647 6.484  C6B  4PP 29 
4PP HO3  HO3  H 0 1 N N N 2.058  17.644 19.687 -4.144 -0.550 -2.541 HO3  4PP 30 
4PP H2P  H2P  H 0 1 N N N -3.127 25.852 16.252 1.312  -1.269 -9.697 H2P  4PP 31 
4PP H3P  H3P  H 0 1 N N N -3.264 23.345 16.393 -0.067 -1.866 -7.751 H3P  4PP 32 
4PP H5P  H5P  H 0 1 N N N -0.286 23.376 19.593 2.001  1.149  -5.509 H5P  4PP 33 
4PP H6P  H6P  H 0 1 N N N -0.161 25.857 19.447 3.320  1.645  -7.525 H6P  4PP 34 
4PP H1N  H1N  H 0 1 N N N -1.736 21.306 17.118 -0.573 -1.413 -5.396 H1N  4PP 35 
4PP H1   H1   H 0 1 N N N -1.327 17.321 18.431 -1.199 -1.355 -0.492 H1   4PP 36 
4PP H21  1H2  H 0 1 N N N 0.815  18.940 19.584 -0.614 1.300  -1.877 H21  4PP 37 
4PP H22  2H2  H 0 1 N N N 0.718  19.447 17.990 0.601  0.096  -1.385 H22  4PP 38 
4PP H31  1H3  H 0 1 N N N -2.033 19.290 18.327 -0.461 -1.582 -2.868 H31  4PP 39 
4PP H32  2H3  H 0 1 N N N -1.692 19.221 19.978 -1.676 -0.379 -3.360 H32  4PP 40 
4PP H41  1H4  H 0 1 N N N 0.051  21.389 18.920 0.123  1.073  -4.254 H41  4PP 41 
4PP H42  2H4  H 0 1 N N N -1.166 21.543 20.070 1.338  -0.130 -3.761 H42  4PP 42 
4PP HN1  HN1  H 0 1 N N N 5.857  20.085 10.708 2.394  1.828  6.070  HN1  4PP 43 
4PP HN21 1HN2 H 0 0 N N N 2.515  18.200 10.392 3.154  -0.116 8.873  HN21 4PP 44 
4PP HN22 2HN2 H 0 0 N N N 3.649  18.478 9.220  2.106  -1.364 8.464  HN22 4PP 45 
4PP H1D  H1D  H 0 1 N N N 0.936  16.601 13.005 -0.618 2.385  3.926  H1D  4PP 46 
4PP H2D  H2D  H 0 1 N N N -1.189 15.701 14.005 -1.293 3.587  1.888  H2D  4PP 47 
4PP H3D  H3D  H 0 1 N N N -1.715 16.105 16.430 -1.644 2.356  -0.212 H3D  4PP 48 
4PP H5D  H5D  H 0 1 N N N 2.042  18.326 16.890 -0.644 -1.299 1.740  H5D  4PP 49 
4PP H1B  H1B  H 0 1 N N N 6.253  18.828 15.031 -0.796 -3.158 5.842  H1B  4PP 50 
4PP H2B  H2B  H 0 1 N N N 4.158  17.905 16.096 -1.467 -1.945 3.812  H2B  4PP 51 
4PP H4B  H4B  H 0 1 N N N 2.030  18.397 12.302 1.185  1.256  4.841  H4B  4PP 52 
4PP H6B  H6B  H 0 1 N N N 6.232  19.533 12.597 0.858  -2.184 7.375  H6B  4PP 53 
# 
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 
4PP C1C O2   DOUB N N 1  
4PP C1C O3   SING N N 2  
4PP C1C C1   SING N N 3  
4PP O3  HO3  SING N N 4  
4PP N1P C2P  DOUB Y N 5  
4PP N1P C6P  SING Y N 6  
4PP C2P C3P  SING Y N 7  
4PP C2P H2P  SING N N 8  
4PP C3P C4P  DOUB Y N 9  
4PP C3P H3P  SING N N 10 
4PP C4P C5P  SING Y N 11 
4PP C4P N1   SING N N 12 
4PP C5P C6P  DOUB Y N 13 
4PP C5P H5P  SING N N 14 
4PP C6P H6P  SING N N 15 
4PP N1  C4   SING N N 16 
4PP N1  H1N  SING N N 17 
4PP C1  C2   SING N N 18 
4PP C1  C4D  SING N N 19 
4PP C1  H1   SING N N 20 
4PP C2  C3   SING N N 21 
4PP C2  H21  SING N N 22 
4PP C2  H22  SING N N 23 
4PP C3  C4   SING N N 24 
4PP C3  H31  SING N N 25 
4PP C3  H32  SING N N 26 
4PP C4  H41  SING N N 27 
4PP C4  H42  SING N N 28 
4PP N1A C1A  DOUB N N 29 
4PP N1A HN1  SING N N 30 
4PP N2A C1A  SING N N 31 
4PP N2A HN21 SING N N 32 
4PP N2A HN22 SING N N 33 
4PP C1A C5B  SING N N 34 
4PP C1D C2D  DOUB Y N 35 
4PP C1D C6D  SING Y N 36 
4PP C1D H1D  SING N N 37 
4PP C2D C3D  SING Y N 38 
4PP C2D H2D  SING N N 39 
4PP C3D C4D  DOUB Y N 40 
4PP C3D H3D  SING N N 41 
4PP C4D C5D  SING Y N 42 
4PP C5D C6D  DOUB Y N 43 
4PP C5D H5D  SING N N 44 
4PP C6D C3B  SING N N 45 
4PP C1B C2B  DOUB Y N 46 
4PP C1B C6B  SING Y N 47 
4PP C1B H1B  SING N N 48 
4PP C2B C3B  SING Y N 49 
4PP C2B H2B  SING N N 50 
4PP C3B C4B  DOUB Y N 51 
4PP C4B C5B  SING Y N 52 
4PP C4B H4B  SING N N 53 
4PP C5B C6B  DOUB Y N 54 
4PP C6B H6B  SING N N 55 
# 
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 
4PP SMILES           ACDLabs              10.04 O=C(O)C(c2cccc(c1cc(C(=[N@H])N)ccc1)c2)CCCNc3ccncc3                                                                                                                                                           
4PP InChI            InChI                1.02b InChI=1/C23H24N4O2/c24-22(25)19-7-2-5-17(15-19)16-4-1-6-18(14-16)21(23(28)29)8-3-11-27-20-9-12-26-13-10-20/h1-2,4-7,9-10,12-15,21H,3,8,11H2,(H3,24,25)(H,26,27)(H,28,29)/t21-/m0/s1/f/h24,27-28H,25H2/b24-22+ 
4PP InChIKey         InChI                1.02b FJEAIYBDDQAFGU-KGADKKGTDY                                                                                                                                                                                     
4PP SMILES_CANONICAL CACTVS               3.341 NC(=N)c1cccc(c1)c2cccc(c2)[C@H](CCCNc3ccncc3)C(O)=O                                                                                                                                                           
4PP SMILES           CACTVS               3.341 NC(=N)c1cccc(c1)c2cccc(c2)[CH](CCCNc3ccncc3)C(O)=O                                                                                                                                                            
4PP SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 c1cc(cc(c1)[C@H](CCCNc2ccncc2)C(=O)O)c3cccc(c3)C(=N)N                                                                                                                                                         
4PP SMILES           "OpenEye OEToolkits" 1.5.0 c1cc(cc(c1)C(CCCNc2ccncc2)C(=O)O)c3cccc(c3)C(=N)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 
4PP "SYSTEMATIC NAME" ACDLabs              10.04 
;(2S)-2-(3'-carbamimidoylbiphenyl-3-yl)-5-(pyridin-4-ylamino)pentanoic acid
;
4PP "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "(2S)-2-[3-(3-carbamimidoylphenyl)phenyl]-5-(pyridin-4-ylamino)pentanoic acid" 
# 
