data_PM8
# 
_chem_comp.id                                    PM8 
_chem_comp.name                                  "S-(2-{[N-(2-HYDROXY-4-{[HYDROXY(OXIDO)PHOSPHINO]OXY}-3,3-DIMETHYLBUTANOYL)-BETA-ALANYL]AMINO}ETHYL) DECANETHIOATE" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C21 H41 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                        496.598 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     PM8 
_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        2FAE 
_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 
PM8 O23  O23  O 0 1 N N N 7.912  29.635 26.313 -10.512 3.922  -0.991 O23  PM8 1  
PM8 P24  P24  P 0 1 N N S 7.366  29.622 24.894 -10.329 2.515  -0.231 P24  PM8 2  
PM8 O26  O26  O 0 1 N N N 6.145  28.703 24.809 -10.345 2.738  1.232  O26  PM8 3  
PM8 O27  O27  O 0 1 N N N 6.850  31.040 24.624 -8.925  1.853  -0.658 O27  PM8 4  
PM8 C28  C28  C 0 1 N N N 5.891  30.885 23.629 -8.653  0.816  0.287  C28  PM8 5  
PM8 C29  C29  C 0 1 N N N 5.052  32.173 23.608 -7.325  0.142  -0.063 C29  PM8 6  
PM8 C30  C30  C 0 1 N N N 4.167  32.065 22.399 -6.200  1.179  -0.020 C30  PM8 7  
PM8 C31  C31  C 0 1 N N N 4.156  32.227 24.899 -7.412  -0.458 -1.468 C31  PM8 8  
PM8 C32  C32  C 0 1 N N R 5.951  33.433 23.570 -7.033  -0.968 0.949  C32  PM8 9  
PM8 O33  O33  O 0 1 N N N 6.851  33.331 22.459 -8.147  -1.862 1.008  O33  PM8 10 
PM8 C34  C34  C 0 1 N N N 5.114  34.745 23.463 -5.803  -1.726 0.522  C34  PM8 11 
PM8 O35  O35  O 0 1 N N N 5.317  35.690 24.244 -5.908  -2.840 0.055  O35  PM8 12 
PM8 N36  N36  N 0 1 N N N 4.181  34.786 22.498 -4.585  -1.165 0.660  N36  PM8 13 
PM8 C37  C37  C 0 1 N N N 3.274  35.928 22.198 -3.392  -1.885 0.206  C37  PM8 14 
PM8 C38  C38  C 0 1 N N N 2.571  35.809 20.725 -2.150  -1.034 0.476  C38  PM8 15 
PM8 C39  C39  C 0 1 N N N 3.709  35.645 19.769 -0.922  -1.774 0.010  C39  PM8 16 
PM8 O40  O40  O 0 1 N N N 3.884  34.611 19.095 -1.031  -2.874 -0.489 O40  PM8 17 
PM8 N41  N41  N 0 1 N N N 4.536  36.716 19.681 0.296   -1.213 0.147  N41  PM8 18 
PM8 C42  C42  C 0 1 N N N 5.764  36.649 18.916 1.488   -1.933 -0.306 C42  PM8 19 
PM8 C43  C43  C 0 1 N N N 6.042  36.714 17.509 2.731   -1.082 -0.036 C43  PM8 20 
PM8 S1   S1   S 0 1 N N N 7.848  36.340 17.139 4.205   -1.971 -0.596 S1   PM8 21 
PM8 C1   C1   C 0 1 N N N 8.971  37.505 17.890 5.413   -0.829 -0.189 C1   PM8 22 
PM8 O1   O1   O 0 1 N N N 8.747  37.968 19.005 5.104   0.223  0.330  O1   PM8 23 
PM8 C2   C2   C 0 1 N N N 10.214 37.908 17.105 6.862   -1.131 -0.474 C2   PM8 24 
PM8 C3   C3   C 0 1 N N N 10.264 39.381 16.816 7.728   0.045  -0.016 C3   PM8 25 
PM8 C4   C4   C 0 1 N N N 11.490 39.740 16.017 9.198   -0.262 -0.306 C4   PM8 26 
PM8 C5   C5   C 0 1 N N N 11.430 41.194 15.584 10.064  0.914  0.152  C5   PM8 27 
PM8 C6   C6   C 0 1 N N N 11.978 42.137 16.631 11.535  0.607  -0.138 C6   PM8 28 
PM8 C7   C7   C 0 1 N N N 13.129 42.946 16.058 12.401  1.783  0.320  C7   PM8 29 
PM8 C8   C8   C 0 1 N N N 13.306 44.260 16.792 13.871  1.476  0.030  C8   PM8 30 
PM8 C9   C9   C 0 1 N N N 14.767 44.619 16.865 14.737  2.652  0.488  C9   PM8 31 
PM8 C10  C10  C 0 1 N N N 14.976 46.032 17.168 16.208  2.345  0.199  C10  PM8 32 
PM8 H23  H23  H 0 1 N N N 8.862  29.638 26.287 -11.363 4.284  -0.708 H23  PM8 33 
PM8 H24  H24  H 0 1 N N N 8.369  29.191 23.986 -11.392 1.642  -0.587 H24  PM8 34 
PM8 H281 1H28 H 0 0 N N N 5.257  30.009 23.830 -9.454  0.077  0.257  H281 PM8 35 
PM8 H282 2H28 H 0 0 N N N 6.375  30.729 22.654 -8.591  1.243  1.288  H282 PM8 36 
PM8 H301 1H30 H 0 0 N N N 4.408  31.143 21.850 -5.280  0.733  -0.396 H301 PM8 37 
PM8 H302 2H30 H 0 0 N N N 4.331  32.935 21.746 -6.470  2.033  -0.641 H302 PM8 38 
PM8 H303 3H30 H 0 0 N N N 3.114  32.039 22.716 -6.050  1.510  1.008  H303 PM8 39 
PM8 H311 1H31 H 0 0 N N N 3.504  31.342 24.930 -8.213  -1.196 -1.498 H311 PM8 40 
PM8 H312 2H31 H 0 0 N N N 3.539  33.137 24.879 -7.619  0.333  -2.188 H312 PM8 41 
PM8 H313 3H31 H 0 0 N N N 4.799  32.240 25.792 -6.465  -0.938 -1.717 H313 PM8 42 
PM8 H32  H32  H 0 1 N N N 6.515  33.484 24.513 -6.867  -0.529 1.932  H32  PM8 43 
PM8 H33  H33  H 0 1 N N N 6.354  33.308 21.650 -8.259  -2.228 0.120  H33  PM8 44 
PM8 H36  H36  H 0 1 N N N 4.086  33.971 21.926 -4.498  -0.286 1.059  H36  PM8 45 
PM8 H371 1H37 H 0 0 N N N 3.880  36.846 22.205 -3.471  -2.083 -0.863 H371 PM8 46 
PM8 H372 2H37 H 0 0 N N N 2.481  35.951 22.960 -3.310  -2.829 0.746  H372 PM8 47 
PM8 H381 1H38 H 0 0 N N N 1.957  36.691 20.488 -2.070  -0.836 1.545  H381 PM8 48 
PM8 H382 2H38 H 0 0 N N N 1.891  34.946 20.681 -2.231  -0.090 -0.063 H382 PM8 49 
PM8 H41  H41  H 0 1 N N N 4.294  37.565 20.151 0.382   -0.334 0.546  H41  PM8 50 
PM8 H421 1H42 H 0 0 N N N 5.936  35.569 19.035 1.409   -2.131 -1.375 H421 PM8 51 
PM8 H422 2H42 H 0 0 N N N 6.331  37.507 19.307 1.570   -2.877 0.233  H422 PM8 52 
PM8 H431 1H43 H 0 0 N N N 5.824  37.735 17.162 2.810   -0.884 1.033  H431 PM8 53 
PM8 H432 2H43 H 0 0 N N N 5.415  35.974 16.990 2.649   -0.138 -0.576 H432 PM8 54 
PM8 H21  1H2  H 0 1 N N N 10.187 37.379 16.141 6.997   -1.286 -1.544 H21  PM8 55 
PM8 H22  2H2  H 0 1 N N N 11.101 37.640 17.697 7.158   -2.031 0.064  H22  PM8 56 
PM8 H31  1H3  H 0 1 N N N 10.300 39.923 17.773 7.593   0.200  1.054  H31  PM8 57 
PM8 H32A 2H3  H 0 0 N N N 9.369  39.661 16.240 7.431   0.945  -0.554 H32A PM8 58 
PM8 H41A 1H4  H 0 0 N N N 11.534 39.101 15.122 9.333   -0.417 -1.376 H41A PM8 59 
PM8 H42  2H4  H 0 1 N N N 12.385 39.584 16.638 9.495   -1.162 0.232  H42  PM8 60 
PM8 H51  1H5  H 0 1 N N N 10.373 41.451 15.423 9.929   1.069  1.223  H51  PM8 61 
PM8 H52  2H5  H 0 1 N N N 12.027 41.308 14.667 9.768   1.814  -0.386 H52  PM8 62 
PM8 H61  1H6  H 0 1 N N N 12.343 41.550 17.487 11.670  0.452  -1.208 H61  PM8 63 
PM8 H62  2H6  H 0 1 N N N 11.180 42.821 16.955 11.831  -0.294 0.400  H62  PM8 64 
PM8 H71  1H7  H 0 1 N N N 12.905 43.166 15.004 12.266  1.938  1.391  H71  PM8 65 
PM8 H72  2H7  H 0 1 N N N 14.055 42.360 16.152 12.104  2.683  -0.218 H72  PM8 66 
PM8 H81  1H8  H 0 1 N N N 12.908 44.159 17.813 14.006  1.321  -1.040 H81  PM8 67 
PM8 H82  2H8  H 0 1 N N N 12.764 45.052 16.254 14.168  0.575  0.568  H82  PM8 68 
PM8 H91  1H9  H 0 1 N N N 15.215 44.414 15.881 14.602  2.807  1.559  H91  PM8 69 
PM8 H92  2H9  H 0 1 N N N 15.236 44.018 17.658 14.441  3.552  -0.049 H92  PM8 70 
PM8 H101 1H10 H 0 0 N N N 14.139 46.621 16.764 16.824  3.183  0.525  H101 PM8 71 
PM8 H102 2H10 H 0 0 N N N 15.917 46.370 16.710 16.504  1.444  0.736  H102 PM8 72 
PM8 H103 3H10 H 0 0 N N N 15.029 46.170 18.258 16.342  2.190  -0.872 H103 PM8 73 
# 
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 
PM8 O23 P24  SING N N 1  
PM8 O23 H23  SING N N 2  
PM8 P24 O26  DOUB N N 3  
PM8 P24 O27  SING N N 4  
PM8 P24 H24  SING N N 5  
PM8 O27 C28  SING N N 6  
PM8 C28 C29  SING N N 7  
PM8 C28 H281 SING N N 8  
PM8 C28 H282 SING N N 9  
PM8 C29 C30  SING N N 10 
PM8 C29 C31  SING N N 11 
PM8 C29 C32  SING N N 12 
PM8 C30 H301 SING N N 13 
PM8 C30 H302 SING N N 14 
PM8 C30 H303 SING N N 15 
PM8 C31 H311 SING N N 16 
PM8 C31 H312 SING N N 17 
PM8 C31 H313 SING N N 18 
PM8 C32 O33  SING N N 19 
PM8 C32 C34  SING N N 20 
PM8 C32 H32  SING N N 21 
PM8 O33 H33  SING N N 22 
PM8 C34 O35  DOUB N N 23 
PM8 C34 N36  SING N N 24 
PM8 N36 C37  SING N N 25 
PM8 N36 H36  SING N N 26 
PM8 C37 C38  SING N N 27 
PM8 C37 H371 SING N N 28 
PM8 C37 H372 SING N N 29 
PM8 C38 C39  SING N N 30 
PM8 C38 H381 SING N N 31 
PM8 C38 H382 SING N N 32 
PM8 C39 O40  DOUB N N 33 
PM8 C39 N41  SING N N 34 
PM8 N41 C42  SING N N 35 
PM8 N41 H41  SING N N 36 
PM8 C42 C43  SING N N 37 
PM8 C42 H421 SING N N 38 
PM8 C42 H422 SING N N 39 
PM8 C43 S1   SING N N 40 
PM8 C43 H431 SING N N 41 
PM8 C43 H432 SING N N 42 
PM8 S1  C1   SING N N 43 
PM8 C1  O1   DOUB N N 44 
PM8 C1  C2   SING N N 45 
PM8 C2  C3   SING N N 46 
PM8 C2  H21  SING N N 47 
PM8 C2  H22  SING N N 48 
PM8 C3  C4   SING N N 49 
PM8 C3  H31  SING N N 50 
PM8 C3  H32A SING N N 51 
PM8 C4  C5   SING N N 52 
PM8 C4  H41A SING N N 53 
PM8 C4  H42  SING N N 54 
PM8 C5  C6   SING N N 55 
PM8 C5  H51  SING N N 56 
PM8 C5  H52  SING N N 57 
PM8 C6  C7   SING N N 58 
PM8 C6  H61  SING N N 59 
PM8 C6  H62  SING N N 60 
PM8 C7  C8   SING N N 61 
PM8 C7  H71  SING N N 62 
PM8 C7  H72  SING N N 63 
PM8 C8  C9   SING N N 64 
PM8 C8  H81  SING N N 65 
PM8 C8  H82  SING N N 66 
PM8 C9  C10  SING N N 67 
PM8 C9  H91  SING N N 68 
PM8 C9  H92  SING N N 69 
PM8 C10 H101 SING N N 70 
PM8 C10 H102 SING N N 71 
PM8 C10 H103 SING N N 72 
# 
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 
PM8 SMILES           ACDLabs              10.04 O=C(SCCNC(=O)CCNC(=O)C(O)C(C)(C)COP(=O)O)CCCCCCCCC                                                                                                                                       
PM8 InChI            InChI                1.02b InChI=1/C21H41N2O7PS/c1-4-5-6-7-8-9-10-11-18(25)32-15-14-22-17(24)12-13-23-20(27)19(26)21(2,3)16-30-31(28)29/h19,26,31H,4-16H2,1-3H3,(H,22,24)(H,23,27)(H,28,29)/t19-/m0/s1/f/h22-23,28H 
PM8 InChIKey         InChI                1.02b BPRKYNVKIAROET-VWBGBPQCDP                                                                                                                                                                
PM8 SMILES_CANONICAL CACTVS               3.341 CCCCCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)CO[P@@H](O)=O                                                                                                                              
PM8 SMILES           CACTVS               3.341 CCCCCCCCCC(=O)SCCNC(=O)CCNC(=O)[CH](O)C(C)(C)CO[PH](O)=O                                                                                                                                 
PM8 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 CCCCCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)CO[P@H](=O)O)O                                                                                                                              
PM8 SMILES           "OpenEye OEToolkits" 1.5.0 CCCCCCCCCC(=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 
PM8 "SYSTEMATIC NAME" ACDLabs              10.04 "S-[2-({N-[(2R)-2-hydroxy-4-{[(R)-hydroxy(oxido)phosphanyl]oxy}-3,3-dimethylbutanoyl]-beta-alanyl}amino)ethyl] decanethioate" 
PM8 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "[(3R)-4-[[3-(2-decanoylsulfanylethylamino)-3-oxo-propyl]amino]-3-hydroxy-2,2-dimethyl-4-oxo-butoxy]phosphinic acid"          
# 
