data_PM5
# 
_chem_comp.id                                    PM5 
_chem_comp.name                                  "S-(2-{[N-(2-HYDROXY-4-{[HYDROXY(OXIDO)PHOSPHINO]OXY}-3,3-DIMETHYLBUTANOYL)-BETA-ALANYL]AMINO}ETHYL) HEPTANETHIOATE" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C18 H35 N2 O7 P S" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2005-12-19 
_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                        454.518 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     PM5 
_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        2FAD 
_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 
PM5 O23  O23  O 0 1 N N N 10.967 28.588 25.576 -9.372  3.527  -0.920 O23  PM5 1  
PM5 P24  P24  P 0 1 N N S 10.570 28.044 24.186 -9.100  2.111  -0.203 P24  PM5 2  
PM5 O26  O26  O 0 1 N N N 9.525  26.928 24.349 -9.140  2.286  1.266  O26  PM5 3  
PM5 O27  O27  O 0 1 N N N 9.952  29.206 23.376 -7.651  1.560  -0.638 O27  PM5 4  
PM5 C28  C28  C 0 1 N N N 9.420  29.161 22.057 -7.316  0.514  0.275  C28  PM5 5  
PM5 C29  C29  C 0 1 N N N 8.776  30.517 21.684 -5.942  -0.057 -0.084 C29  PM5 6  
PM5 C30  C30  C 0 1 N N N 7.784  30.250 20.544 -4.891  1.052  0.002  C30  PM5 7  
PM5 C31  C31  C 0 1 N N N 8.002  31.045 22.904 -5.979  -0.616 -1.508 C31  PM5 8  
PM5 C32  C32  C 0 1 N N R 9.839  31.552 21.225 -5.584  -1.177 0.894  C32  PM5 9  
PM5 O33  O33  O 0 1 N N N 10.504 31.048 20.063 -6.634  -2.146 0.916  O33  PM5 10 
PM5 C34  C34  C 0 1 N N N 9.137  32.884 20.882 -4.301  -1.836 0.455  C34  PM5 11 
PM5 O35  O35  O 0 1 N N N 8.530  33.512 21.755 -4.328  -2.939 -0.048 O35  PM5 12 
PM5 N36  N36  N 0 1 N N N 9.223  33.317 19.620 -3.125  -1.199 0.622  N36  PM5 13 
PM5 C37  C37  C 0 1 N N N 8.601  34.557 19.146 -1.883  -1.822 0.156  C37  PM5 14 
PM5 C38  C38  C 0 1 N N N 8.998  35.009 17.731 -0.703  -0.898 0.464  C38  PM5 15 
PM5 C39  C39  C 0 1 N N N 10.472 35.337 17.545 0.574   -1.538 -0.014 C39  PM5 16 
PM5 O40  O40  O 0 1 N N N 11.283 34.457 17.273 0.544   -2.626 -0.549 O40  PM5 17 
PM5 N41  N41  N 0 1 N N N 10.767 36.633 17.700 1.750   -0.901 0.152  N41  PM5 18 
PM5 C42  C42  C 0 1 N N N 12.076 37.300 17.590 2.992   -1.524 -0.313 C42  PM5 19 
PM5 C43  C43  C 0 1 N N N 12.407 37.655 16.137 4.172   -0.600 -0.005 C43  PM5 20 
PM5 S1   S1   S 0 1 N N N 13.943 38.601 15.760 5.707   -1.369 -0.580 S1   PM5 21 
PM5 C1   C1   C 0 1 N N N 13.637 40.174 16.585 6.833   -0.162 -0.125 C1   PM5 22 
PM5 O1   O1   O 0 1 N N N 12.596 40.349 17.176 6.449   0.850  0.424  O1   PM5 23 
PM5 C2   C2   C 0 1 N N N 14.684 41.282 16.538 8.300   -0.356 -0.407 C2   PM5 24 
PM5 C3   C3   C 0 1 N N N 14.371 42.371 15.508 9.081   0.860  0.096  C3   PM5 25 
PM5 C4   C4   C 0 1 N N N 15.361 43.546 15.614 10.571  0.663  -0.190 C4   PM5 26 
PM5 C5   C5   C 0 1 N N N 15.718 43.911 17.065 11.352  1.879  0.313  C5   PM5 27 
PM5 C6   C6   C 0 1 N N N 16.746 45.041 17.156 12.842  1.682  0.027  C6   PM5 28 
PM5 C7   C7   C 0 1 N N N 17.828 44.913 16.102 13.623  2.898  0.530  C7   PM5 29 
PM5 H23  H23  H 0 1 N N N 11.049 27.866 26.188 -10.248 3.821  -0.634 H23  PM5 30 
PM5 H24  H24  H 0 1 N N N 11.709 27.520 23.519 -10.098 1.182  -0.597 H24  PM5 31 
PM5 H281 1H28 H 0 0 N N N 8.650  28.377 22.011 -8.065  -0.276 0.214  H281 PM5 32 
PM5 H282 2H28 H 0 0 N N N 10.232 28.941 21.349 -7.290  0.912  1.290  H282 PM5 33 
PM5 H301 1H30 H 0 0 N N N 8.041  29.302 20.049 -3.940  0.681  -0.380 H301 PM5 34 
PM5 H302 2H30 H 0 0 N N N 7.836  31.071 19.813 -5.214  1.905  -0.594 H302 PM5 35 
PM5 H303 3H30 H 0 0 N N N 6.764  30.186 20.952 -4.771  1.358  1.041  H303 PM5 36 
PM5 H311 1H31 H 0 0 N N N 7.215  30.327 23.177 -6.728  -1.405 -1.569 H311 PM5 37 
PM5 H312 2H31 H 0 0 N N N 7.545  32.014 22.657 -6.235  0.182  -2.205 H312 PM5 38 
PM5 H313 3H31 H 0 0 N N N 8.693  31.171 23.751 -5.001  -1.022 -1.764 H313 PM5 39 
PM5 H32  H32  H 0 1 N N N 10.572 31.722 22.028 -5.454  -0.760 1.893  H32  PM5 40 
PM5 H33  H33  H 0 1 N N N 9.874  30.936 19.361 -6.716  -2.489 0.015  H33  PM5 41 
PM5 H36  H36  H 0 1 N N N 9.739  32.766 18.965 -3.101  -0.329 1.049  H36  PM5 42 
PM5 H371 1H37 H 0 0 N N N 8.951  35.349 19.825 -1.942  -1.990 -0.919 H371 PM5 43 
PM5 H372 2H37 H 0 0 N N N 7.512  34.400 19.148 -1.741  -2.775 0.666  H372 PM5 44 
PM5 H381 1H38 H 0 0 N N N 8.448  35.942 17.540 -0.645  -0.729 1.540  H381 PM5 45 
PM5 H382 2H38 H 0 0 N N N 8.749  34.191 17.039 -0.845  0.055  -0.045 H382 PM5 46 
PM5 H41  H41  H 0 1 N N N 9.995  37.229 17.920 1.775   -0.031 0.580  H41  PM5 47 
PM5 H421 1H42 H 0 0 N N N 12.848 36.610 17.961 2.934   -1.692 -1.388 H421 PM5 48 
PM5 H422 2H42 H 0 0 N N N 12.053 38.225 18.184 3.134   -2.476 0.197  H422 PM5 49 
PM5 H431 1H43 H 0 0 N N N 11.597 38.338 15.841 4.231   -0.431 1.070  H431 PM5 50 
PM5 H432 2H43 H 0 0 N N N 12.494 36.700 15.599 4.030   0.353  -0.515 H432 PM5 51 
PM5 H21  1H2  H 0 1 N N N 15.637 40.819 16.244 8.453   -0.467 -1.480 H21  PM5 52 
PM5 H22  2H2  H 0 1 N N N 14.731 41.752 17.531 8.653   -1.251 0.105  H22  PM5 53 
PM5 H31  1H3  H 0 1 N N N 13.358 42.752 15.703 8.929   0.971  1.170  H31  PM5 54 
PM5 H32A 2H3  H 0 0 N N N 14.442 41.937 14.500 8.728   1.756  -0.415 H32A PM5 55 
PM5 H41A 1H4  H 0 0 N N N 14.876 44.425 15.164 10.724  0.552  -1.263 H41A PM5 56 
PM5 H42  2H4  H 0 1 N N N 16.287 43.263 15.093 10.924  -0.232 0.322  H42  PM5 57 
PM5 H51  1H5  H 0 1 N N N 16.160 43.020 17.534 11.200  1.990  1.387  H51  PM5 58 
PM5 H52  2H5  H 0 1 N N N 14.800 44.235 17.577 10.999  2.774  -0.198 H52  PM5 59 
PM5 H61  1H6  H 0 1 N N N 17.225 44.986 18.144 12.995  1.571  -1.047 H61  PM5 60 
PM5 H62  2H6  H 0 1 N N N 16.227 46.000 17.012 13.195  0.786  0.539  H62  PM5 61 
PM5 H71  1H7  H 0 1 N N N 18.397 43.987 16.272 14.685  2.757  0.326  H71  PM5 62 
PM5 H72  2H7  H 0 1 N N N 18.506 45.777 16.166 13.270  3.793  0.018  H72  PM5 63 
PM5 H73  3H7  H 0 1 N N N 17.367 44.882 15.104 13.471  3.009  1.604  H73  PM5 64 
# 
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 
PM5 O23 P24  SING N N 1  
PM5 O23 H23  SING N N 2  
PM5 P24 O26  DOUB N N 3  
PM5 P24 O27  SING N N 4  
PM5 P24 H24  SING N N 5  
PM5 O27 C28  SING N N 6  
PM5 C28 C29  SING N N 7  
PM5 C28 H281 SING N N 8  
PM5 C28 H282 SING N N 9  
PM5 C29 C30  SING N N 10 
PM5 C29 C31  SING N N 11 
PM5 C29 C32  SING N N 12 
PM5 C30 H301 SING N N 13 
PM5 C30 H302 SING N N 14 
PM5 C30 H303 SING N N 15 
PM5 C31 H311 SING N N 16 
PM5 C31 H312 SING N N 17 
PM5 C31 H313 SING N N 18 
PM5 C32 O33  SING N N 19 
PM5 C32 C34  SING N N 20 
PM5 C32 H32  SING N N 21 
PM5 O33 H33  SING N N 22 
PM5 C34 O35  DOUB N N 23 
PM5 C34 N36  SING N N 24 
PM5 N36 C37  SING N N 25 
PM5 N36 H36  SING N N 26 
PM5 C37 C38  SING N N 27 
PM5 C37 H371 SING N N 28 
PM5 C37 H372 SING N N 29 
PM5 C38 C39  SING N N 30 
PM5 C38 H381 SING N N 31 
PM5 C38 H382 SING N N 32 
PM5 C39 O40  DOUB N N 33 
PM5 C39 N41  SING N N 34 
PM5 N41 C42  SING N N 35 
PM5 N41 H41  SING N N 36 
PM5 C42 C43  SING N N 37 
PM5 C42 H421 SING N N 38 
PM5 C42 H422 SING N N 39 
PM5 C43 S1   SING N N 40 
PM5 C43 H431 SING N N 41 
PM5 C43 H432 SING N N 42 
PM5 S1  C1   SING N N 43 
PM5 C1  O1   DOUB N N 44 
PM5 C1  C2   SING N N 45 
PM5 C2  C3   SING N N 46 
PM5 C2  H21  SING N N 47 
PM5 C2  H22  SING N N 48 
PM5 C3  C4   SING N N 49 
PM5 C3  H31  SING N N 50 
PM5 C3  H32A SING N N 51 
PM5 C4  C5   SING N N 52 
PM5 C4  H41A SING N N 53 
PM5 C4  H42  SING N N 54 
PM5 C5  C6   SING N N 55 
PM5 C5  H51  SING N N 56 
PM5 C5  H52  SING N N 57 
PM5 C6  C7   SING N N 58 
PM5 C6  H61  SING N N 59 
PM5 C6  H62  SING N N 60 
PM5 C7  H71  SING N N 61 
PM5 C7  H72  SING N N 62 
PM5 C7  H73  SING N N 63 
# 
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 
PM5 SMILES           ACDLabs              10.04 O=C(SCCNC(=O)CCNC(=O)C(O)C(C)(C)COP(=O)O)CCCCCC                                                                                                                                 
PM5 InChI            InChI                1.02b InChI=1/C18H35N2O7PS/c1-4-5-6-7-8-15(22)29-12-11-19-14(21)9-10-20-17(24)16(23)18(2,3)13-27-28(25)26/h16,23,28H,4-13H2,1-3H3,(H,19,21)(H,20,24)(H,25,26)/t16-/m0/s1/f/h19-20,25H 
PM5 InChIKey         InChI                1.02b IPSBILXXAVXCDA-QVOYOSKEDD                                                                                                                                                       
PM5 SMILES_CANONICAL CACTVS               3.341 CCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)CO[P@@H](O)=O                                                                                                                        
PM5 SMILES           CACTVS               3.341 CCCCCCC(=O)SCCNC(=O)CCNC(=O)[CH](O)C(C)(C)CO[PH](O)=O                                                                                                                           
PM5 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 CCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)CO[P@H](=O)O)O                                                                                                                        
PM5 SMILES           "OpenEye OEToolkits" 1.5.0 CCCCCCC(=O)SCCNC(=O)CCNC(=O)C(C(C)(C)COP(=O)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 
PM5 "SYSTEMATIC NAME" ACDLabs              10.04 "S-[2-({N-[(2R)-2-hydroxy-4-{[(R)-hydroxy(oxido)phosphanyl]oxy}-3,3-dimethylbutanoyl]-beta-alanyl}amino)ethyl] heptanethioate" 
PM5 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "[(3R)-4-[[3-(2-heptanoylsulfanylethylamino)-3-oxo-propyl]amino]-3-hydroxy-2,2-dimethyl-4-oxo-butoxy]phosphinic acid"          
# 
