data_NPH
# 
_chem_comp.id                                    NPH 
_chem_comp.name                                  CYSTEINE-METHYLENE-CARBAMOYL-1,10-PHENANTHROLINE 
_chem_comp.type                                  "L-PEPTIDE LINKING" 
_chem_comp.pdbx_type                             ATOMP 
_chem_comp.formula                               "C17 H16 N4 O3 S" 
_chem_comp.mon_nstd_parent_comp_id               CYS 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     1999-07-08 
_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                        356.399 
_chem_comp.one_letter_code                       C 
_chem_comp.three_letter_code                     NPH 
_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        1A18 
_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 
NPH N   N   N 0 1 N N N 23.870 15.268 -50.490 -1.820 0.056  5.835  N   NPH 1  
NPH CA  CA  C 0 1 N N R 23.515 14.664 -49.210 -0.437 -0.437 5.886  CA  NPH 2  
NPH CB  CB  C 0 1 N N N 23.658 15.702 -48.113 0.348  0.126  4.701  CB  NPH 3  
NPH SG  SG  S 0 1 N N N 25.281 16.410 -47.839 -0.427 -0.408 3.151  SG  NPH 4  
NPH CD  CD  C 0 1 N N N 25.498 16.310 -46.059 0.682  0.382  1.954  CD  NPH 5  
NPH CE  CE  C 0 1 N N N 26.971 16.492 -45.820 0.219  0.067  0.555  CE  NPH 6  
NPH OZ  OZ  O 0 1 N N N 27.815 15.348 -45.806 -0.762 -0.623 0.383  OZ  NPH 7  
NPH NZ  NZ  N 0 1 N N N 27.411 17.709 -45.649 0.896  0.552  -0.504 NZ  NPH 8  
NPH C6  C6  C 0 1 Y N N 28.830 18.015 -45.436 0.401  0.362  -1.795 C6  NPH 9  
NPH C5  C5  C 0 1 Y N N 29.800 17.009 -45.411 -0.938 0.363  -2.010 C5  NPH 10 
NPH C6A C6A C 0 1 Y N N 29.195 19.344 -45.262 1.328  0.170  -2.907 C6A NPH 11 
NPH C4A C4A C 0 1 Y N N 31.137 17.332 -45.219 -1.474 0.175  -3.302 C4A NPH 12 
NPH C10 C10 C 0 1 Y N N 30.543 19.684 -45.064 0.826  -0.026 -4.212 C10 NPH 13 
NPH C7  C7  C 0 1 Y N N 28.201 20.331 -45.288 2.716  0.160  -2.704 C7  NPH 14 
NPH C4  C4  C 0 1 Y N N 32.087 16.314 -45.202 -2.866 0.179  -3.505 C4  NPH 15 
NPH C1A C1A C 0 1 Y N N 31.522 18.669 -45.046 -0.627 -0.021 -4.414 C1A NPH 16 
NPH N10 N10 N 0 1 Y N N 30.892 21.027 -44.889 1.664  -0.209 -5.228 N10 NPH 17 
NPH C8  C8  C 0 1 Y N N 28.549 21.670 -45.111 3.527  -0.032 -3.790 C8  NPH 18 
NPH C3  C3  C 0 1 Y N N 33.439 16.599 -45.020 -3.338 -0.007 -4.775 C3  NPH 19 
NPH N1  N1  N 0 1 Y N N 32.879 18.963 -44.861 -1.146 -0.197 -5.627 N1  NPH 20 
NPH C9  C9  C 0 1 Y N N 29.889 22.011 -44.911 2.966  -0.215 -5.048 C9  NPH 21 
NPH C2  C2  C 0 1 Y N N 33.832 17.924 -44.852 -2.444 -0.194 -5.824 C2  NPH 22 
NPH C   C   C 0 1 N N N 22.061 14.206 -49.245 0.206  0.007  7.174  C   NPH 23 
NPH O   O   O 0 1 N N N 21.158 15.023 -49.423 -0.137 1.040  7.697  O   NPH 24 
NPH OXT OXT O 0 1 N Y N 21.831 12.913 -49.037 1.163  -0.745 7.740  OXT NPH 25 
NPH H   1HN H 0 1 N N N 23.773 14.570 -51.227 -2.176 -0.173 4.919  H   NPH 26 
NPH H2  2HN H 0 1 N Y N 24.798 15.690 -50.474 -1.771 1.062  5.883  H2  NPH 27 
NPH HA  HA  H 0 1 N N N 24.186 13.794 -49.017 -0.438 -1.526 5.837  HA  NPH 28 
NPH HB2 1HB H 0 1 N N N 22.924 16.523 -48.287 0.349  1.215  4.750  HB2 NPH 29 
NPH HB3 2HB H 0 1 N N N 23.276 15.278 -47.155 1.374  -0.239 4.739  HB3 NPH 30 
NPH HD2 1HD H 0 1 N N N 24.860 17.026 -45.489 0.670  1.462  2.106  HD2 NPH 31 
NPH HD3 2HD H 0 1 N N N 25.083 15.377 -45.609 1.696  0.007  2.095  HD3 NPH 32 
NPH HZ  HNZ H 0 1 N N N 26.664 18.403 -45.681 1.727  1.034  -0.369 HZ  NPH 33 
NPH H5  H5  H 0 1 N N N 29.508 15.953 -45.543 -1.608 0.511  -1.176 H5  NPH 34 
NPH H7  H7  H 0 1 N N N 27.145 20.054 -45.447 3.133  0.303  -1.718 H7  NPH 35 
NPH H4  H4  H 0 1 N N N 31.764 15.267 -45.334 -3.546 0.325  -2.678 H4  NPH 36 
NPH H8  H8  H 0 1 N N N 27.771 22.452 -45.129 4.600  -0.042 -3.669 H8  NPH 37 
NPH H3  H3  H 0 1 N N N 34.186 15.788 -45.009 -4.401 -0.010 -4.963 H3  NPH 38 
NPH H9  H9  H 0 1 N N N 30.158 23.071 -44.768 3.615  -0.366 -5.898 H9  NPH 39 
NPH HC2 H2  H 0 1 N N N 34.902 18.151 -44.711 -2.827 -0.341 -6.823 HC2 NPH 40 
NPH HXT HXT H 0 1 N Y N 20.925 12.627 -49.058 1.577  -0.460 8.566  HXT NPH 41 
# 
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 
NPH N   CA  SING N N 1  
NPH N   H   SING N N 2  
NPH N   H2  SING N N 3  
NPH CA  CB  SING N N 4  
NPH CA  C   SING N N 5  
NPH CA  HA  SING N N 6  
NPH CB  SG  SING N N 7  
NPH CB  HB2 SING N N 8  
NPH CB  HB3 SING N N 9  
NPH SG  CD  SING N N 10 
NPH CD  CE  SING N N 11 
NPH CD  HD2 SING N N 12 
NPH CD  HD3 SING N N 13 
NPH CE  OZ  DOUB N N 14 
NPH CE  NZ  SING N N 15 
NPH NZ  C6  SING N N 16 
NPH NZ  HZ  SING N N 17 
NPH C6  C5  DOUB Y N 18 
NPH C6  C6A SING Y N 19 
NPH C5  C4A SING Y N 20 
NPH C5  H5  SING N N 21 
NPH C6A C10 SING Y N 22 
NPH C6A C7  DOUB Y N 23 
NPH C4A C4  DOUB Y N 24 
NPH C4A C1A SING Y N 25 
NPH C10 C1A SING Y N 26 
NPH C10 N10 DOUB Y N 27 
NPH C7  C8  SING Y N 28 
NPH C7  H7  SING N N 29 
NPH C4  C3  SING Y N 30 
NPH C4  H4  SING N N 31 
NPH C1A N1  DOUB Y N 32 
NPH N10 C9  SING Y N 33 
NPH C8  C9  DOUB Y N 34 
NPH C8  H8  SING N N 35 
NPH C3  C2  DOUB Y N 36 
NPH C3  H3  SING N N 37 
NPH N1  C2  SING Y N 38 
NPH C9  H9  SING N N 39 
NPH C2  HC2 SING N N 40 
NPH C   O   DOUB N N 41 
NPH C   OXT SING N N 42 
NPH OXT HXT SING N N 43 
# 
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 
NPH SMILES           ACDLabs              10.04 "O=C(O)C(N)CSCC(=O)Nc2cc1cccnc1c3ncccc23"                                                                                                                   
NPH InChI            InChI                1.02b "InChI=1/C17H16N4O3S/c18-12(17(23)24)8-25-9-14(22)21-13-7-10-3-1-5-19-15(10)16-11(13)4-2-6-20-16/h1-7,12H,8-9,18H2,(H,21,22)(H,23,24)/t12-/m0/s1/f/h21,23H" 
NPH InChIKey         InChI                1.02b ZFGIPRHDRFOMFO-CZPOYWFZDX                                                                                                                                   
NPH SMILES_CANONICAL CACTVS               3.341 "N[C@@H](CSCC(=O)Nc1cc2cccnc2c3ncccc13)C(O)=O"                                                                                                              
NPH SMILES           CACTVS               3.341 "N[CH](CSCC(=O)Nc1cc2cccnc2c3ncccc13)C(O)=O"                                                                                                                
NPH SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "c1cc2cc(c3cccnc3c2nc1)NC(=O)CSC[C@@H](C(=O)O)N"                                                                                                            
NPH SMILES           "OpenEye OEToolkits" 1.5.0 "c1cc2cc(c3cccnc3c2nc1)NC(=O)CSCC(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 
NPH "SYSTEMATIC NAME" ACDLabs              10.04 "S-[2-oxo-2-(1,10-phenanthrolin-5-ylamino)ethyl]-L-cysteine"                          
NPH "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "(2R)-2-amino-3-[2-oxo-2-(1,10-phenanthrolin-5-ylamino)ethyl]sulfanyl-propanoic acid" 
# 
