data_PN5
# 
_chem_comp.id                                    PN5 
_chem_comp.name                                  "(3R)-3-hydroxy-2,2-dimethyl-4-oxo-4-({3-oxo-3-[(2-sulfanylethyl)amino]propyl}amino)butyl 2,2-dimethylpropanoate" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             ? 
_chem_comp.formula                               "C16 H30 N2 O5 S" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2008-05-19 
_chem_comp.pdbx_modified_date                    2008-12-05 
_chem_comp.pdbx_ambiguous_flag                   ? 
_chem_comp.pdbx_release_status                   REL 
_chem_comp.pdbx_replaced_by                      ? 
_chem_comp.pdbx_replaces                         ? 
_chem_comp.formula_weight                        362.485 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     PN5 
_chem_comp.pdbx_model_coordinates_details        ? 
_chem_comp.pdbx_model_coordinates_missing_flag   N 
_chem_comp.pdbx_ideal_coordinates_details        Corina 
_chem_comp.pdbx_ideal_coordinates_missing_flag   N 
_chem_comp.pdbx_model_coordinates_db_code        2VU2 
_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 
PN5 CP2  CP2  C 0 1 N N N 24.382 -16.547 12.802 7.934  -1.230 0.673  CP2  PN5 1  
PN5 CP3  CP3  C 0 1 N N N 24.513 -15.969 14.208 6.916  -0.496 -0.201 CP3  PN5 2  
PN5 NP4  NP4  N 0 1 N N N 25.405 -16.867 14.939 5.636  -0.411 0.506  NP4  PN5 3  
PN5 CP5  CP5  C 0 1 N N N 25.072 -17.674 15.937 4.583  0.198  -0.076 CP5  PN5 4  
PN5 OP5  OP5  O 0 1 N N N 23.929 -17.755 16.369 4.696  0.675  -1.185 OP5  PN5 5  
PN5 CP6  CP6  C 0 1 N N N 26.199 -18.511 16.507 3.267  0.285  0.652  CP6  PN5 6  
PN5 CP7  CP7  C 0 1 N N N 26.760 -17.884 17.775 2.248  1.019  -0.223 CP7  PN5 7  
PN5 NP8  NP8  N 0 1 N N N 26.278 -18.662 18.906 0.968  1.104  0.485  NP8  PN5 8  
PN5 CP9  CP9  C 0 1 N N N 26.945 -19.008 20.007 -0.084 1.713  -0.097 CP9  PN5 9  
PN5 OP9  OP9  O 0 1 N N N 28.119 -18.720 20.202 0.052  2.271  -1.165 OP9  PN5 10 
PN5 CPA  CPA  C 0 1 N N R 26.143 -19.815 20.996 -1.431 1.700  0.580  CPA  PN5 11 
PN5 OPA  OPA  O 0 1 N N N 24.808 -19.293 21.021 -1.284 1.235  1.923  OPA  PN5 12 
PN5 CPB  CPB  C 0 1 N N N 26.689 -19.784 22.425 -2.375 0.768  -0.182 CPB  PN5 13 
PN5 CPE  CPE  C 0 1 N N N 26.876 -18.338 22.859 -2.650 1.346  -1.572 CPE  PN5 14 
PN5 CPD  CPD  C 0 1 N N N 25.704 -20.469 23.369 -1.729 -0.611 -0.322 CPD  PN5 15 
PN5 CPC  CPC  C 0 1 N N N 28.008 -20.562 22.495 -3.693 0.639  0.585  CPC  PN5 16 
PN5 OA6  OA6  O 0 1 N N N 29.101 -19.692 22.794 -4.589 -0.245 -0.138 OA6  PN5 17 
PN5 CT1  CT1  C 0 1 N N N 29.464 -19.386 24.171 -5.797 -0.466 0.405  CT1  PN5 18 
PN5 OT1  OT1  O 0 1 N N N 28.688 -19.680 25.074 -6.094 0.061  1.451  OT1  PN5 19 
PN5 CT2  CT2  C 0 1 N N N 30.772 -18.702 24.462 -6.781 -1.373 -0.289 CT2  PN5 20 
PN5 CT5  CT5  C 0 1 N N N 31.789 -19.767 24.862 -6.176 -2.771 -0.427 CT5  PN5 21 
PN5 CT3  CT3  C 0 1 N N N 30.564 -17.714 25.606 -8.068 -1.453 0.534  CT3  PN5 22 
PN5 CT4  CT4  C 0 1 N N N 31.214 -17.962 23.203 -7.097 -0.814 -1.677 CT4  PN5 23 
PN5 SP1  SP1  S 0 1 N N N 22.840 -17.479 12.637 9.519  -1.335 -0.203 SP1  PN5 24 
PN5 HP21 1HP2 H 0 0 N N N 24.384 -15.723 12.073 8.071  -0.684 1.607  HP21 PN5 25 
PN5 HP22 2HP2 H 0 0 N N N 25.228 -17.225 12.617 7.571  -2.234 0.890  HP22 PN5 26 
PN5 HP31 1HP3 H 0 0 N N N 24.934 -14.953 14.170 7.279  0.508  -0.417 HP31 PN5 27 
PN5 HP32 2HP3 H 0 0 N N N 23.532 -15.893 14.701 6.779  -1.042 -1.135 HP32 PN5 28 
PN5 HP1  HP1  H 0 1 N N N 22.340 -17.703 13.816 10.304 -1.992 0.670  HP1  PN5 29 
PN5 HP4  HP4  H 0 1 N N N 26.365 -16.873 14.658 5.546  -0.793 1.393  HP4  PN5 30 
PN5 HP61 1HP6 H 0 0 N N N 25.814 -19.514 16.745 2.903  -0.720 0.868  HP61 PN5 31 
PN5 HP62 2HP6 H 0 0 N N N 27.004 -18.570 15.760 3.403  0.831  1.586  HP62 PN5 32 
PN5 HP71 1HP7 H 0 0 N N N 27.860 -17.899 17.748 2.612  2.023  -0.439 HP71 PN5 33 
PN5 HP72 2HP7 H 0 0 N N N 26.433 -16.837 17.862 2.112  0.473  -1.156 HP72 PN5 34 
PN5 HP8  HP8  H 0 1 N N N 25.330 -18.976 18.851 0.878  0.722  1.372  HP8  PN5 35 
PN5 HPA  HPA  H 0 1 N N N 26.191 -20.861 20.660 -1.843 2.708  0.587  HPA  PN5 36 
PN5 HA   HA   H 0 1 N N N 24.529 -19.178 21.922 -0.922 0.341  1.993  HA   PN5 37 
PN5 HPD1 1HPD H 0 0 N N N 26.185 -20.634 24.345 -0.790 -0.519 -0.869 HPD1 PN5 38 
PN5 HPD2 2HPD H 0 0 N N N 24.818 -19.831 23.500 -1.533 -1.023 0.668  HPD2 PN5 39 
PN5 HPD3 3HPD H 0 0 N N N 25.400 -21.436 22.942 -2.402 -1.275 -0.865 HPD3 PN5 40 
PN5 HPE1 1HPE H 0 0 N N N 26.921 -18.287 23.957 -3.383 0.724  -2.086 HPE1 PN5 41 
PN5 HPE2 2HPE H 0 0 N N N 27.812 -17.946 22.435 -3.038 2.359  -1.474 HPE2 PN5 42 
PN5 HPE3 3HPE H 0 0 N N N 26.030 -17.735 22.499 -1.724 1.365  -2.147 HPE3 PN5 43 
PN5 HPC1 1HPC H 0 0 N N N 27.932 -21.324 23.284 -3.497 0.227  1.575  HPC1 PN5 44 
PN5 HPC2 2HPC H 0 0 N N N 28.191 -21.032 21.517 -4.153 1.621  0.684  HPC2 PN5 45 
PN5 HT31 1HT3 H 0 0 N N N 30.514 -18.261 26.559 -8.499 -0.456 0.633  HT31 PN5 46 
PN5 HT32 2HT3 H 0 0 N N N 31.404 -17.004 25.634 -8.780 -2.108 0.033  HT32 PN5 47 
PN5 HT33 3HT3 H 0 0 N N N 29.624 -17.164 25.449 -7.843 -1.851 1.524  HT33 PN5 48 
PN5 HT41 1HT4 H 0 0 N N N 31.320 -16.890 23.425 -6.180 -0.757 -2.263 HT41 PN5 49 
PN5 HT42 2HT4 H 0 0 N N N 32.180 -18.363 22.862 -7.809 -1.470 -2.179 HT42 PN5 50 
PN5 HT43 3HT4 H 0 0 N N N 30.460 -18.099 22.414 -7.528 0.182  -1.579 HT43 PN5 51 
PN5 HT51 1HT5 H 0 0 N N N 32.034 -20.388 23.988 -5.951 -3.169 0.563  HT51 PN5 52 
PN5 HT52 2HT5 H 0 0 N N N 32.703 -19.280 25.233 -6.888 -3.427 -0.929 HT52 PN5 53 
PN5 HT53 3HT5 H 0 0 N N N 31.363 -20.401 25.654 -5.259 -2.714 -1.013 HT53 PN5 54 
# 
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 
PN5 CP2 CP3  SING N N 1  
PN5 CP2 SP1  SING N N 2  
PN5 CP3 NP4  SING N N 3  
PN5 NP4 CP5  SING N N 4  
PN5 CP5 OP5  DOUB N N 5  
PN5 CP5 CP6  SING N N 6  
PN5 CP6 CP7  SING N N 7  
PN5 CP7 NP8  SING N N 8  
PN5 NP8 CP9  SING N N 9  
PN5 CP9 OP9  DOUB N N 10 
PN5 CP9 CPA  SING N N 11 
PN5 OPA CPA  SING N N 12 
PN5 CPB CPD  SING N N 13 
PN5 CPB CPE  SING N N 14 
PN5 CPB CPC  SING N N 15 
PN5 CPB CPA  SING N N 16 
PN5 CPC OA6  SING N N 17 
PN5 OA6 CT1  SING N N 18 
PN5 CT1 OT1  DOUB N N 19 
PN5 CT1 CT2  SING N N 20 
PN5 CT2 CT3  SING N N 21 
PN5 CT2 CT4  SING N N 22 
PN5 CT2 CT5  SING N N 23 
PN5 CP2 HP21 SING N N 24 
PN5 CP2 HP22 SING N N 25 
PN5 CP3 HP31 SING N N 26 
PN5 CP3 HP32 SING N N 27 
PN5 SP1 HP1  SING N N 28 
PN5 NP4 HP4  SING N N 29 
PN5 CP6 HP61 SING N N 30 
PN5 CP6 HP62 SING N N 31 
PN5 CP7 HP71 SING N N 32 
PN5 CP7 HP72 SING N N 33 
PN5 NP8 HP8  SING N N 34 
PN5 CPA HPA  SING N N 35 
PN5 OPA HA   SING N N 36 
PN5 CPD HPD1 SING N N 37 
PN5 CPD HPD2 SING N N 38 
PN5 CPD HPD3 SING N N 39 
PN5 CPE HPE1 SING N N 40 
PN5 CPE HPE2 SING N N 41 
PN5 CPE HPE3 SING N N 42 
PN5 CPC HPC1 SING N N 43 
PN5 CPC HPC2 SING N N 44 
PN5 CT3 HT31 SING N N 45 
PN5 CT3 HT32 SING N N 46 
PN5 CT3 HT33 SING N N 47 
PN5 CT4 HT41 SING N N 48 
PN5 CT4 HT42 SING N N 49 
PN5 CT4 HT43 SING N N 50 
PN5 CT5 HT51 SING N N 51 
PN5 CT5 HT52 SING N N 52 
PN5 CT5 HT53 SING N N 53 
# 
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 
PN5 SMILES           ACDLabs              10.04 O=C(NCCS)CCNC(=O)C(O)C(C)(C)COC(=O)C(C)(C)C                                                                                                         
PN5 InChI            InChI                1.02b InChI=1/C16H30N2O5S/c1-15(2,3)14(22)23-10-16(4,5)12(20)13(21)18-7-6-11(19)17-8-9-24/h12,20,24H,6-10H2,1-5H3,(H,17,19)(H,18,21)/t12-/m0/s1/f/h17-18H 
PN5 InChIKey         InChI                1.02b KVQSHCZSRKQWCB-DSVPCRQVDI                                                                                                                           
PN5 SMILES_CANONICAL CACTVS               3.341 CC(C)(C)C(=O)OCC(C)(C)[C@@H](O)C(=O)NCCC(=O)NCCS                                                                                                    
PN5 SMILES           CACTVS               3.341 CC(C)(C)C(=O)OCC(C)(C)[CH](O)C(=O)NCCC(=O)NCCS                                                                                                      
PN5 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 CC(C)(C)C(=O)OCC(C)(C)[C@H](C(=O)NCCC(=O)NCCS)O                                                                                                     
PN5 SMILES           "OpenEye OEToolkits" 1.5.0 CC(C)(C)C(=O)OCC(C)(C)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 
PN5 "SYSTEMATIC NAME" ACDLabs              10.04 "(3R)-3-hydroxy-2,2-dimethyl-4-oxo-4-({3-oxo-3-[(2-sulfanylethyl)amino]propyl}amino)butyl 2,2-dimethylpropanoate" 
PN5 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "[(3R)-3-hydroxy-2,2-dimethyl-4-oxo-4-[[3-oxo-3-(2-sulfanylethylamino)propyl]amino]butyl] 2,2-dimethylpropanoate" 
# 
