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 2011-06-04 _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 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" NPH InChI InChI 1.03 "InChI=1S/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" NPH InChIKey InChI 1.03 ZFGIPRHDRFOMFO-LBPRGKRZSA-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" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site NPH "Create component" 1999-07-08 RCSB NPH "Modify descriptor" 2011-06-04 RCSB #