data_PN2
# 
_chem_comp.id                                    PN2 
_chem_comp.name                                  
;4'-(3-AMINOPROPIONIC) PHOSPHOPANTETHEINE
;
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C14 H26 N3 O8 P S" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         "2-AMINO-3-(HYDROXY-(3-HYDROXY-3-[2-(MERCAPTO-ETHYLCARBAMOYL]-2,2-DIMETHYL-PROPOXY-PHOSPHORYLOXY)-PROPIONIC ACID" 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2000-07-13 
_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                        427.410 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     PN2 
_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        ? 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  EBI 
# 
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 
PN2 CA   CA   C 0 1 N N N 16.881 41.633 19.348 -3.126 0.255  -5.832 CA   PN2 1  
PN2 N    N    N 0 1 N N N 18.155 41.468 20.040 -4.079 1.070  -6.408 N    PN2 2  
PN2 C    C    C 0 1 N N N 15.701 41.047 20.146 -3.081 -1.014 -6.136 C    PN2 3  
PN2 O    O    O 0 1 N N N 14.671 41.690 20.271 -3.039 -2.188 -6.417 O    PN2 4  
PN2 CB   CB   C 0 1 N N N 16.936 41.139 17.903 -2.136 0.831  -4.852 CB   PN2 5  
PN2 O5   O5   O 0 1 N N N 15.660 41.350 17.271 -1.259 -0.201 -4.398 O5   PN2 6  
PN2 P6   P6   P 0 1 N N S 15.594 42.315 15.974 -0.234 0.480  -3.361 P6   PN2 7  
PN2 O7   O7   O 0 1 N N N 15.509 41.418 14.698 -1.058 1.112  -2.130 O7   PN2 8  
PN2 O8   O8   O 0 1 N N N 16.992 43.123 15.912 0.524  1.550  -4.047 O8   PN2 9  
PN2 O9   O9   O 0 1 N N N 14.330 43.175 16.027 0.788  -0.632 -2.807 O9   PN2 10 
PN2 C11  C11  C 0 1 N N N 12.498 44.709 16.856 2.670  -0.976 -1.330 C11  PN2 11 
PN2 C12  C12  C 0 1 N N N 13.685 43.687 17.210 1.667  0.031  -1.896 C12  PN2 12 
PN2 C13  C13  C 0 1 N N N 11.313 43.927 16.159 1.918  -2.087 -0.596 C13  PN2 13 
PN2 C14  C14  C 0 1 N N N 12.087 45.263 18.213 3.485  -1.582 -2.475 C14  PN2 14 
PN2 C10  C10  C 0 1 N N R 13.023 45.887 15.767 3.611  -0.265 -0.355 C10  PN2 15 
PN2 O10  O10  O 0 1 N N N 11.890 46.489 15.016 4.412  0.678  -1.068 O10  PN2 16 
PN2 C9   C9   C 0 1 N N N 13.814 47.108 16.427 2.800  0.452  0.691  C9   PN2 17 
PN2 O39  O39  O 0 1 N N N 13.215 48.306 16.486 2.744  1.664  0.689  O39  PN2 18 
PN2 N8   N8   N 0 1 N N N 15.037 46.885 16.930 2.136  -0.250 1.630  N8   PN2 19 
PN2 C7   C7   C 0 1 N N N 16.189 47.854 17.041 1.414  0.448  2.695  C7   PN2 20 
PN2 C42  C42  C 0 1 N N N 15.765 49.305 17.449 0.753  -0.575 3.620  C42  PN2 21 
PN2 C43  C43  C 0 1 N N N 15.632 49.502 18.971 0.010  0.144  4.716  C43  PN2 22 
PN2 O44  O44  O 0 1 N N N 16.660 49.493 19.801 0.009  1.356  4.754  O44  PN2 23 
PN2 N4   N4   N 0 1 N N N 14.380 49.689 19.364 -0.653 -0.559 5.655  N4   PN2 24 
PN2 C3   C3   C 0 1 N N N 13.953 49.738 20.838 -1.375 0.139  6.720  C3   PN2 25 
PN2 C47  C47  C 0 1 N N N 12.456 49.877 20.929 -2.036 -0.884 7.645  C47  PN2 26 
PN2 S1   S1   S 0 1 N N N 11.836 49.908 22.692 -2.931 -0.018 8.965  S1   PN2 27 
PN2 HN1  1HN  H 0 1 N N N 18.936 41.856 19.511 -4.716 0.699  -7.039 HN1  PN2 28 
PN2 HN2  2HN  H 0 1 N N N 18.320 40.490 20.277 -4.113 2.012  -6.182 HN2  PN2 29 
PN2 HCB1 1HCB H 0 0 N N N 17.771 41.606 17.330 -2.671 1.253  -4.001 HCB1 PN2 30 
PN2 HCB2 2HCB H 0 0 N N N 17.268 40.077 17.834 -1.554 1.613  -5.340 HCB2 PN2 31 
PN2 HOP6 6HOP H 0 0 N N N 15.470 41.984 13.936 -1.536 0.383  -1.711 HOP6 PN2 32 
PN2 H121 1H12 H 0 0 N N N 13.323 42.859 17.863 1.087  0.462  -1.081 H121 PN2 33 
PN2 H122 2H12 H 0 0 N N N 14.423 44.150 17.904 2.203  0.822  -2.420 H122 PN2 34 
PN2 H131 1H13 H 0 0 N N N 10.488 44.636 15.913 1.244  -1.646 0.137  H131 PN2 35 
PN2 H132 2H13 H 0 0 N N N 11.655 43.354 15.265 1.343  -2.672 -1.313 H132 PN2 36 
PN2 H133 3H13 H 0 0 N N N 10.957 43.067 16.773 2.633  -2.735 -0.088 H133 PN2 37 
PN2 H141 1H14 H 0 0 N N N 11.262 45.972 17.967 4.073  -0.800 -2.956 H141 PN2 38 
PN2 H142 2H14 H 0 0 N N N 11.817 44.486 18.966 4.153  -2.348 -2.080 H142 PN2 39 
PN2 H143 3H14 H 0 0 N N N 12.922 45.711 18.800 2.810  -2.029 -3.204 H143 PN2 40 
PN2 H10  10H  H 0 1 N N N 13.717 45.321 15.102 4.257  -0.999 0.125  H10  PN2 41 
PN2 H10O 10OH H 0 0 N N N 12.185 47.152 14.403 3.803  1.308  -1.478 H10O PN2 42 
PN2 HN8  8HN  H 0 1 N N N 15.094 45.917 17.248 2.137  -1.220 1.600  HN8  PN2 43 
PN2 H71  1H7  H 0 1 N N N 16.964 47.461 17.740 2.113  1.058  3.268  H71  PN2 44 
PN2 H72  2H7  H 0 1 N N N 16.779 47.870 16.095 0.649  1.088  2.256  H72  PN2 45 
PN2 H421 1H42 H 0 0 N N N 16.463 50.057 17.013 0.054  -1.185 3.047  H421 PN2 46 
PN2 H422 2H42 H 0 0 N N N 14.824 49.602 16.929 1.518  -1.215 4.059  H422 PN2 47 
PN2 HN4  4HN  H 0 1 N N N 13.764 49.792 18.557 -0.652 -1.529 5.625  HN4  PN2 48 
PN2 H31  1H3  H 0 1 N N N 14.328 48.859 21.413 -0.676 0.749  7.294  H31  PN2 49 
PN2 H2   2H   H 0 1 N N N 14.484 50.539 21.402 -2.140 0.779  6.281  H2   PN2 50 
PN2 H471 1H47 H 0 0 N N N 12.103 50.772 20.366 -2.735 -1.493 7.072  H471 PN2 51 
PN2 H472 2H47 H 0 0 N N N 11.944 49.080 20.340 -1.271 -1.524 8.085  H472 PN2 52 
PN2 HS   HS   H 0 1 N N N 10.891 49.995 22.749 -3.422 -1.070 9.644  HS   PN2 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 
PN2 CA  N    SING N N 1  
PN2 CA  C    DOUB N E 2  
PN2 CA  CB   SING N N 3  
PN2 N   HN1  SING N N 4  
PN2 N   HN2  SING N N 5  
PN2 C   O    DOUB N N 6  
PN2 CB  O5   SING N N 7  
PN2 CB  HCB1 SING N N 8  
PN2 CB  HCB2 SING N N 9  
PN2 O5  P6   SING N N 10 
PN2 P6  O7   SING N N 11 
PN2 P6  O8   DOUB N N 12 
PN2 P6  O9   SING N N 13 
PN2 O7  HOP6 SING N N 14 
PN2 O9  C12  SING N N 15 
PN2 C11 C12  SING N N 16 
PN2 C11 C13  SING N N 17 
PN2 C11 C14  SING N N 18 
PN2 C11 C10  SING N N 19 
PN2 C12 H121 SING N N 20 
PN2 C12 H122 SING N N 21 
PN2 C13 H131 SING N N 22 
PN2 C13 H132 SING N N 23 
PN2 C13 H133 SING N N 24 
PN2 C14 H141 SING N N 25 
PN2 C14 H142 SING N N 26 
PN2 C14 H143 SING N N 27 
PN2 C10 O10  SING N N 28 
PN2 C10 C9   SING N N 29 
PN2 C10 H10  SING N N 30 
PN2 O10 H10O SING N N 31 
PN2 C9  O39  DOUB N N 32 
PN2 C9  N8   SING N N 33 
PN2 N8  C7   SING N N 34 
PN2 N8  HN8  SING N N 35 
PN2 C7  C42  SING N N 36 
PN2 C7  H71  SING N N 37 
PN2 C7  H72  SING N N 38 
PN2 C42 C43  SING N N 39 
PN2 C42 H421 SING N N 40 
PN2 C42 H422 SING N N 41 
PN2 C43 O44  DOUB N N 42 
PN2 C43 N4   SING N N 43 
PN2 N4  C3   SING N N 44 
PN2 N4  HN4  SING N N 45 
PN2 C3  C47  SING N N 46 
PN2 C3  H31  SING N N 47 
PN2 C3  H2   SING N N 48 
PN2 C47 S1   SING N N 49 
PN2 C47 H471 SING N N 50 
PN2 C47 H472 SING N N 51 
PN2 S1  HS   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 
PN2 SMILES           ACDLabs              10.04 O=C(NCCS)CCNC(=O)C(O)C(C)(C)COP(=O)(O)OCC(=C=O)/N                                                                                                                               
PN2 InChI            InChI                1.02b InChI=1/C14H26N3O8PS/c1-14(2,9-25-26(22,23)24-8-10(15)7-18)12(20)13(21)17-4-3-11(19)16-5-6-27/h12,20,27H,3-6,8-9,15H2,1-2H3,(H,16,19)(H,17,21)(H,22,23)/t12-/m0/s1/f/h16-17,22H 
PN2 InChIKey         InChI                1.02b ZGRYNLLRYMHWCW-OMSUYGPODA                                                                                                                                                       
PN2 SMILES_CANONICAL CACTVS               3.341 CC(C)(CO[P@@](O)(=O)OCC(N)=C=O)[C@@H](O)C(=O)NCCC(=O)NCCS                                                                                                                       
PN2 SMILES           CACTVS               3.341 CC(C)(CO[P](O)(=O)OCC(N)=C=O)[CH](O)C(=O)NCCC(=O)NCCS                                                                                                                           
PN2 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 CC(C)(CO[P@](=O)(O)OCC(=C=O)N)[C@H](C(=O)NCCC(=O)NCCS)O                                                                                                                         
PN2 SMILES           "OpenEye OEToolkits" 1.5.0 CC(C)(COP(=O)(O)OCC(=C=O)N)C(C(=O)NCCC(=O)NCCS)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 
PN2 "SYSTEMATIC NAME" ACDLabs              10.04 N~3~-[(2R)-4-{[(S)-[(2-amino-3-oxoprop-2-en-1-yl)oxy](hydroxy)phosphoryl]oxy}-2-hydroxy-3,3-dimethylbutanoyl]-N-(2-sulfanylethyl)-beta-alaninamide 
PN2 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "(2-amino-3-oxo-prop-2-enyl) [(3R)-3-hydroxy-2,2-dimethyl-4-oxo-4-[[3-oxo-3-(2-sulfanylethylamino)propyl]amino]butyl] hydrogen phosphate"          
# 
