data_606
# 
_chem_comp.id                                    606 
_chem_comp.name                                  "(2S)-2-(3-{[AMINO(IMINO)METHYL]AMINO}PHENYL)-3-[(S)-HYDROXY(3-PHENYLPROPYL)PHOSPHORYL]PROPANOIC ACID" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C19 H24 N3 O4 P" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2007-04-20 
_chem_comp.pdbx_modified_date                    2008-10-14 
_chem_comp.pdbx_ambiguous_flag                   ? 
_chem_comp.pdbx_release_status                   REL 
_chem_comp.pdbx_replaced_by                      ? 
_chem_comp.pdbx_replaces                         ? 
_chem_comp.formula_weight                        389.385 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     606 
_chem_comp.pdbx_model_coordinates_details        ? 
_chem_comp.pdbx_model_coordinates_missing_flag   N 
_chem_comp.pdbx_ideal_coordinates_details        "OpenEye OEToolkits" 
_chem_comp.pdbx_ideal_coordinates_missing_flag   N 
_chem_comp.pdbx_model_coordinates_db_code        ? 
_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 
606 C29  C29  C 0 1 Y N N 35.598 18.535 63.369 7.078  0.351  0.476  C29  606 1  
606 C30  C30  C 0 1 Y N N 36.365 19.450 64.134 8.287  0.237  -0.184 C30  606 2  
606 C31  C31  C 0 1 Y N N 37.316 20.289 63.491 8.658  -0.972 -0.743 C31  606 3  
606 C32  C32  C 0 1 Y N N 37.497 20.213 62.086 7.820  -2.067 -0.640 C32  606 4  
606 C33  C33  C 0 1 Y N N 36.729 19.298 61.321 6.611  -1.953 0.021  C33  606 5  
606 C28  C28  C 0 1 Y N N 35.780 18.459 61.960 6.240  -0.744 0.578  C28  606 6  
606 C27  C27  C 0 1 N N N 34.943 17.483 61.121 4.922  -0.620 1.299  C27  606 7  
606 C26  C26  C 0 1 N N N 35.451 16.048 61.268 3.835  -0.203 0.306  C26  606 8  
606 C25  C25  C 0 1 N N N 34.678 15.087 60.359 2.497  -0.076 1.038  C25  606 9  
606 P24  P24  P 0 1 N N S 35.199 13.366 60.611 1.202  0.421  -0.146 P24  606 10 
606 O34  O34  O 0 1 N N N 34.464 12.538 59.632 1.170  -0.537 -1.273 O34  606 11 
606 O35  O35  O 0 1 N N N 35.035 13.066 62.044 1.523  1.896  -0.704 O35  606 12 
606 C23  C23  C 0 1 N N N 36.947 13.374 60.123 -0.416 0.427  0.693  C23  606 13 
606 C1   C1   C 0 1 N N S 37.599 12.010 60.458 -1.518 0.722  -0.327 C1   606 14 
606 C2   C2   C 0 1 N N N 37.909 11.886 61.977 -1.494 2.187  -0.683 C2   606 15 
606 O14  O14  O 0 1 N N N 37.735 10.769 62.490 -0.680 2.919  -0.172 O14  606 16 
606 O13  O13  O 0 1 N N N 38.336 12.909 62.583 -2.378 2.677  -1.566 O13  606 17 
606 C3   C3   C 0 1 Y N N 38.920 11.805 59.684 -2.858 0.370  0.265  C3   606 18 
606 C8   C8   C 0 1 Y N N 39.211 10.512 59.175 -3.653 -0.581 -0.344 C8   606 19 
606 C4   C4   C 0 1 Y N N 39.895 12.843 59.575 -3.289 0.997  1.420  C4   606 20 
606 C5   C5   C 0 1 Y N N 41.148 12.573 58.969 -4.518 0.677  1.966  C5   606 21 
606 C6   C6   C 0 1 Y N N 41.436 11.276 58.471 -5.320 -0.270 1.360  C6   606 22 
606 C7   C7   C 0 1 Y N N 40.468 10.245 58.578 -4.888 -0.905 0.203  C7   606 23 
606 N9   N9   N 0 1 N N N 40.778 8.993  58.199 -5.695 -1.868 -0.411 N9   606 24 
606 C10  C10  C 0 1 N N N 40.485 8.488  56.987 -7.059 -1.691 -0.463 C10  606 25 
606 N12  N12  N 0 1 N N N 39.892 9.231  56.048 -7.617 -0.514 -0.022 N12  606 26 
606 N11  N11  N 0 1 N N N 40.821 7.229  56.720 -7.822 -2.638 -0.932 N11  606 27 
606 H29  H29  H 0 1 N N N 34.876 17.896 63.856 6.790  1.294  0.916  H29  606 28 
606 H30  H30  H 0 1 N N N 36.227 19.510 65.203 8.941  1.092  -0.265 H30  606 29 
606 H31  H31  H 0 1 N N N 37.901 20.985 64.073 9.602  -1.061 -1.260 H31  606 30 
606 H32  H32  H 0 1 N N N 38.219 20.851 61.599 8.110  -3.011 -1.077 H32  606 31 
606 H33  H33  H 0 1 N N N 36.867 19.240 60.251 5.957  -2.809 0.101  H33  606 32 
606 H271 1H27 H 0 0 N N N 33.898 17.527 61.461 4.659  -1.579 1.743  H271 606 33 
606 H272 2H27 H 0 0 N N N 35.024 17.775 60.063 5.006  0.133  2.083  H272 606 34 
606 H261 1H26 H 0 0 N N N 36.516 16.018 60.993 4.098  0.757  -0.139 H261 606 35 
606 H262 2H26 H 0 0 N N N 35.305 15.733 62.312 3.751  -0.955 -0.478 H262 606 36 
606 H251 1H25 H 0 0 N N N 33.605 15.169 60.587 2.234  -1.036 1.482  H251 606 37 
606 H252 2H25 H 0 0 N N N 34.883 15.360 59.313 2.582  0.676  1.821  H252 606 38 
606 HO35 HO35 H 0 0 N N N 35.000 12.125 62.169 1.560  2.577  -0.018 HO35 606 39 
606 H231 1H23 H 0 0 N N N 37.021 13.555 59.041 -0.594 -0.548 1.147  H231 606 40 
606 H232 2H23 H 0 0 N N N 37.471 14.169 60.674 -0.422 1.195  1.466  H232 606 41 
606 H1   H1   H 0 1 N N N 36.871 11.241 60.160 -1.350 0.128  -1.225 H1   606 42 
606 HO13 HO13 H 0 0 N N N 38.504 12.692 63.493 -2.323 3.623  -1.762 HO13 606 43 
606 H8   H8   H 0 1 N N N 38.471 9.728  59.243 -3.314 -1.073 -1.243 H8   606 44 
606 H4   H4   H 0 1 N N N 39.678 13.831 59.953 -2.664 1.738  1.896  H4   606 45 
606 H5   H5   H 0 1 N N N 41.886 13.357 58.886 -4.852 1.169  2.868  H5   606 46 
606 H6   H6   H 0 1 N N N 42.392 11.074 58.011 -6.280 -0.520 1.787  H6   606 47 
606 HN9  HN9  H 0 1 N N N 41.252 8.405  58.854 -5.294 -2.661 -0.800 HN9  606 48 
606 H121 1H12 H 0 0 N N N 39.750 8.698  55.214 -7.050 0.248  0.173  H121 606 49 
606 H122 2H12 H 0 0 N N N 39.626 10.188 56.163 -8.578 -0.447 0.095  H122 606 50 
606 HN11 HN11 H 0 0 N N N 41.263 6.807  57.512 -7.429 -3.468 -1.243 HN11 606 51 
# 
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 
606 C29 C28  SING Y N 1  
606 C29 C30  DOUB Y N 2  
606 C29 H29  SING N N 3  
606 C30 C31  SING Y N 4  
606 C30 H30  SING N N 5  
606 C31 C32  DOUB Y N 6  
606 C31 H31  SING N N 7  
606 C32 C33  SING Y N 8  
606 C32 H32  SING N N 9  
606 C33 C28  DOUB Y N 10 
606 C33 H33  SING N N 11 
606 C28 C27  SING N N 12 
606 C27 C26  SING N N 13 
606 C27 H271 SING N N 14 
606 C27 H272 SING N N 15 
606 C26 C25  SING N N 16 
606 C26 H261 SING N N 17 
606 C26 H262 SING N N 18 
606 C25 P24  SING N N 19 
606 C25 H251 SING N N 20 
606 C25 H252 SING N N 21 
606 P24 O34  DOUB N N 22 
606 P24 C23  SING N N 23 
606 P24 O35  SING N N 24 
606 O35 HO35 SING N N 25 
606 C23 C1   SING N N 26 
606 C23 H231 SING N N 27 
606 C23 H232 SING N N 28 
606 C1  C3   SING N N 29 
606 C1  C2   SING N N 30 
606 C1  H1   SING N N 31 
606 C2  O14  DOUB N N 32 
606 C2  O13  SING N N 33 
606 O13 HO13 SING N N 34 
606 C3  C8   DOUB Y N 35 
606 C3  C4   SING Y N 36 
606 C8  C7   SING Y N 37 
606 C8  H8   SING N N 38 
606 C4  C5   DOUB Y N 39 
606 C4  H4   SING N N 40 
606 C5  C6   SING Y N 41 
606 C5  H5   SING N N 42 
606 C6  C7   DOUB Y N 43 
606 C6  H6   SING N N 44 
606 C7  N9   SING N N 45 
606 N9  C10  SING N N 46 
606 N9  HN9  SING N N 47 
606 C10 N12  SING N N 48 
606 C10 N11  DOUB N N 49 
606 N12 H121 SING N N 50 
606 N12 H122 SING N N 51 
606 N11 HN11 SING N N 52 
# 
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 
606 SMILES           ACDLabs              10.04 O=C(O)C(c1cc(NC(=[N@H])N)ccc1)CP(=O)(O)CCCc2ccccc2                                                                                                                                                          
606 InChI            InChI                1.02b InChI=1/C19H24N3O4P/c20-19(21)22-16-10-4-9-15(12-16)17(18(23)24)13-27(25,26)11-5-8-14-6-2-1-3-7-14/h1-4,6-7,9-10,12,17H,5,8,11,13H2,(H,23,24)(H,25,26)(H4,20,21,22)/t17-/m0/s1/f/h20,22-23,25H,21H2/b20-19- 
606 InChIKey         InChI                1.02b HFRHWTYCVGKGIE-ODDCSYPWDT                                                                                                                                                                                   
606 SMILES_CANONICAL CACTVS               3.341 NC(=N)Nc1cccc(c1)[C@H](C[P@](O)(=O)CCCc2ccccc2)C(O)=O                                                                                                                                                       
606 SMILES           CACTVS               3.341 NC(=N)Nc1cccc(c1)[CH](C[P](O)(=O)CCCc2ccccc2)C(O)=O                                                                                                                                                         
606 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 [H]/N=C(/N)\Nc1cccc(c1)[C@H](C[P@](=O)(CCCc2ccccc2)O)C(=O)O                                                                                                                                                 
606 SMILES           "OpenEye OEToolkits" 1.5.0 [H]N=C(N)Nc1cccc(c1)C(CP(=O)(CCCc2ccccc2)O)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 
606 "SYSTEMATIC NAME" ACDLabs              10.04 "(2S)-2-(3-carbamimidamidophenyl)-3-[(S)-hydroxy(3-phenylpropyl)phosphoryl]propanoic acid" 
606 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "(2S)-2-(3-carbamimidamidophenyl)-3-(hydroxy-(3-phenylpropyl)phosphoryl)propanoic acid"    
# 
