data_COS
# 
_chem_comp.id                                    COS 
_chem_comp.name                                  "COENZYME A PERSULFIDE" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C21 H36 N7 O16 P3 S2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     1999-07-08 
_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                        799.599 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     COS 
_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        1IVH 
_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 
COS N1A    AN1    N 0 1 Y N N -5.173  65.443 -12.617 5.545  2.190  -7.988 N1A    COS 1  
COS C2A    AC2    C 0 1 Y N N -6.292  66.052 -13.047 4.379  2.035  -8.586 C2A    COS 2  
COS N3A    AN3    N 0 1 Y N N -6.671  66.400 -14.278 3.304  1.629  -7.944 N3A    COS 3  
COS C4A    AC4    C 0 1 Y N N -5.687  66.045 -15.168 3.355  1.349  -6.646 C4A    COS 4  
COS C5A    AC5    C 0 1 Y N N -4.475  65.414 -14.889 4.573  1.504  -5.962 C5A    COS 5  
COS C6A    AC6    C 0 1 Y N N -4.213  65.086 -13.530 5.692  1.940  -6.691 C6A    COS 6  
COS N6A    AN6    N 0 1 N N N -3.103  64.360 -13.166 6.920  2.105  -6.073 N6A    COS 7  
COS N7A    AN7    N 0 1 Y N N -3.723  65.206 -16.073 4.351  1.164  -4.670 N7A    COS 8  
COS C8A    AC8    C 0 1 Y N N -4.482  65.706 -17.033 3.104  0.824  -4.519 C8A    COS 9  
COS N9A    AN9    N 0 1 Y N N -5.695  66.229 -16.555 2.447  0.925  -5.709 N9A    COS 10 
COS C1B    AC1*   C 0 1 N N R -6.815  66.768 -17.337 1.032  0.629  -5.946 C1B    COS 11 
COS C2B    AC2*   C 0 1 N N R -6.249  67.895 -18.217 0.827  -0.880 -6.230 C2B    COS 12 
COS O2B    AO2*   O 0 1 N N N -6.183  69.057 -17.354 1.018  -1.169 -7.617 O2B    COS 13 
COS C3B    AC3*   C 0 1 N N S -7.332  67.956 -19.312 -0.654 -1.089 -5.822 C3B    COS 14 
COS O3B    AO3*   O 0 1 N N N -8.563  68.476 -18.720 -1.501 -1.051 -6.973 O3B    COS 15 
COS P3B    AP3*   P 0 1 N N N -9.080  70.046 -19.027 -2.276 -2.460 -7.028 P3B    COS 16 
COS O7A    AO7    O 0 1 N N N -9.099  70.062 -20.543 -3.075 -2.633 -5.794 O7A    COS 17 
COS O8A    AO8    O 0 1 N N N -8.002  70.912 -18.369 -3.253 -2.486 -8.307 O8A    COS 18 
COS O9A    AO9    O 0 1 N N N -10.433 70.091 -18.344 -1.205 -3.657 -7.145 O9A    COS 19 
COS C4B    AC4*   C 0 1 N N R -7.539  66.435 -19.551 -0.954 0.095  -4.883 C4B    COS 20 
COS O4B    AO4*   O 0 1 N N N -7.308  65.766 -18.288 0.258  0.855  -4.749 O4B    COS 21 
COS C5B    AC5*   C 0 1 N N N -6.561  65.881 -20.590 -1.397 -0.424 -3.514 C5B    COS 22 
COS O5B    AO5*   O 0 1 N N N -5.171  65.906 -20.151 -1.666 0.680  -2.649 O5B    COS 23 
COS P1A    AP1    P 0 1 N N R -3.886  65.921 -21.228 -2.124 0.063  -1.234 P1A    COS 24 
COS O1A    AO1    O 0 1 N N N -3.712  67.339 -21.747 -3.338 -0.761 -1.426 O1A    COS 25 
COS O2A    AO2    O 0 1 N N N -2.809  65.253 -20.416 -0.941 -0.853 -0.640 O2A    COS 26 
COS O3A    AO3    O 0 1 N N N -4.467  64.990 -22.496 -2.445 1.259  -0.206 O3A    COS 27 
COS P2A    AP2    P 0 1 N N S -3.736  63.823 -23.501 -2.894 0.573  1.179  P2A    COS 28 
COS O4A    AO4    O 0 1 N N N -4.852  63.109 -24.290 -4.096 -0.258 0.950  O4A    COS 29 
COS O5A    AO5    O 0 1 N N N -2.493  64.318 -24.255 -1.698 -0.351 1.733  O5A    COS 30 
COS O6A    AO6    O 0 1 N N N -3.308  62.844 -22.253 -3.232 1.718  2.260  O6A    COS 31 
COS CBP    PC11   C 0 1 N N N -1.614  61.184 -21.613 -3.958 2.086  4.535  CBP    COS 32 
COS CCP    PC12   C 0 1 N N N -1.954  62.665 -21.809 -3.622 1.050  3.461  CCP    COS 33 
COS CDP    PC13   C 0 1 N N N -1.124  60.650 -22.991 -2.728 2.953  4.810  CDP    COS 34 
COS CEP    PC14   C 0 1 N N N -0.440  61.200 -20.642 -5.107 2.971  4.048  CEP    COS 35 
COS CAP    PC10   C 0 1 N N R -2.900  60.414 -21.028 -4.376 1.371  5.821  CAP    COS 36 
COS OAP    PO10   O 0 1 N N N -3.893  60.108 -22.051 -5.602 0.671  5.600  OAP    COS 37 
COS C9P    PC9    C 0 1 N N N -2.552  59.086 -20.354 -3.304 0.391  6.222  C9P    COS 38 
COS O9P    PO9    O 0 1 N N N -2.231  59.052 -19.162 -3.503 -0.800 6.121  O9P    COS 39 
COS N8P    PN8    N 0 1 N N N -2.647  57.919 -21.151 -2.123 0.839  6.693  N8P    COS 40 
COS C7P    PC7    C 0 1 N N N -2.327  56.622 -20.576 -1.111 -0.111 7.159  C7P    COS 41 
COS C6P    PC6    C 0 1 N N N -3.566  55.858 -20.175 0.124  0.652  7.638  C6P    COS 42 
COS C5P    PC5    C 0 1 N N N -3.284  54.833 -19.096 1.165  -0.326 8.117  C5P    COS 43 
COS O5P    PO5    O 0 1 N N N -2.365  55.008 -18.288 0.941  -1.517 8.078  O5P    COS 44 
COS N4P    PN4    N 0 1 N N N -4.087  53.709 -19.062 2.346  0.122  8.587  N4P    COS 45 
COS C3P    PC3    C 0 1 N N N -3.916  52.690 -18.037 3.358  -0.828 9.053  C3P    COS 46 
COS C2P    PC2    C 0 1 N N N -5.192  51.892 -17.817 4.594  -0.064 9.532  C2P    COS 47 
COS S1P    PS1    S 0 1 N N N -4.891  50.475 -16.722 5.847  -1.242 10.109 S1P    COS 48 
COS "S'P"  "PS'"  S 0 1 N N N -3.682  49.279 -17.838 6.146  -2.315 8.387  "S'P"  COS 49 
COS H2A    AH2    H 0 1 N N N -7.019  66.308 -12.259 4.303  2.250  -9.642 H2A    COS 50 
COS H61A   AH61   H 0 0 N N N -2.389  64.094 -13.844 7.685  2.406  -6.587 H61A   COS 51 
COS H62A   AH62   H 0 0 N N N -3.423  63.510 -12.701 7.014  1.919  -5.125 H62A   COS 52 
COS H8A    AH8    H 0 1 N N N -4.150  65.689 -18.084 2.655  0.509  -3.589 H8A    COS 53 
COS H1B    AH1*   H 0 1 N N N -7.621  67.090 -16.638 0.648  1.230  -6.770 H1B    COS 54 
COS H2B    AH2*   H 0 1 N N N -5.235  67.787 -18.669 1.491  -1.485 -5.613 H2B    COS 55 
COS HO2A   AHO2   H 0 0 N N N -5.833  69.753 -17.897 1.931  -0.931 -7.828 HO2A   COS 56 
COS H3B    AH3*   H 0 1 N N N -7.078  68.572 -20.206 -0.775 -2.034 -5.293 H3B    COS 57 
COS HOA8   8HOA   H 0 0 N N N -8.294  71.799 -18.542 -3.696 -3.346 -8.303 HOA8   COS 58 
COS HOA9   9HOA   H 0 0 N N N -10.725 70.978 -18.517 -0.707 -3.508 -7.960 HOA9   COS 59 
COS H4B    AH4*   H 0 1 N N N -8.571  66.263 -19.935 -1.737 0.720  -5.313 H4B    COS 60 
COS H51A   AH51   H 0 0 N N N -6.857  64.852 -20.902 -0.605 -1.038 -3.085 H51A   COS 61 
COS H52A   AH52   H 0 0 N N N -6.677  66.411 -21.563 -2.300 -1.024 -3.628 H52A   COS 62 
COS HOA2   2HOA   H 0 0 N N N -2.080  65.261 -21.026 -0.171 -0.279 -0.531 HOA2   COS 63 
COS HOA5   5HOA   H 0 0 N N N -2.085  63.667 -24.815 -0.936 0.228  1.868  HOA5   COS 64 
COS H121   1H12   H 0 0 N N N -1.231  63.160 -22.498 -2.804 0.419  3.808  H121   COS 65 
COS H122   2H12   H 0 0 N N N -1.747  63.255 -20.886 -4.499 0.432  3.265  H122   COS 66 
COS H131   1H13   H 0 0 N N N -0.876  59.572 -22.848 -1.876 2.312  5.038  H131   COS 67 
COS H132   2H13   H 0 0 N N N -1.852  60.828 -23.816 -2.504 3.556  3.931  H132   COS 68 
COS H133   3H13   H 0 0 N N N -0.280  61.242 -23.417 -2.927 3.607  5.659  H133   COS 69 
COS H141   1H14   H 0 0 N N N -0.192  60.122 -20.499 -6.003 2.365  3.916  H141   COS 70 
COS H142   2H14   H 0 0 N N N 0.420   61.827 -20.973 -5.302 3.752  4.783  H142   COS 71 
COS H143   3H14   H 0 0 N N N -0.636  61.754 -19.694 -4.835 3.429  3.096  H143   COS 72 
COS H10    H10    H 0 1 N N N -3.313  61.131 -20.281 -4.515 2.103  6.616  H10    COS 73 
COS HO1    HO1    H 0 1 N N N -4.652  59.653 -21.705 -5.436 0.034  4.891  HO1    COS 74 
COS HN8    HN8    H 0 1 N N N -2.941  58.011 -22.123 -1.943 1.792  6.723  HN8    COS 75 
COS H71    1H7    H 0 1 N N N -1.687  56.021 -21.263 -1.516 -0.699 7.982  H71    COS 76 
COS H72    2H7    H 0 1 N N N -1.619  56.722 -19.720 -0.833 -0.775 6.340  H72    COS 77 
COS H61    1H6    H 0 1 N N N -4.384  56.550 -19.869 0.530  1.240  6.814  H61    COS 78 
COS H62    2H6    H 0 1 N N N -4.053  55.387 -21.060 -0.153 1.316  8.456  H62    COS 79 
COS HN4    HN4    H 0 1 N N N -4.800  53.632 -19.787 2.525  1.075  8.618  HN4    COS 80 
COS H31    1H3    H 0 1 N N N -3.053  52.021 -18.268 2.952  -1.416 9.876  H31    COS 81 
COS H32    2H3    H 0 1 N N N -3.543  53.131 -17.083 3.636  -1.493 8.235  H32    COS 82 
COS H21    1H2    H 0 1 N N N -6.020  52.535 -17.438 4.999  0.523  8.709  H21    COS 83 
COS H22    2H2    H 0 1 N N N -5.651  51.575 -18.782 4.316  0.599  10.350 H22    COS 84 
COS "HS'P" "PHS'" H 0 0 N N N -3.524  48.537 -17.265 7.075  -3.188 8.815  "HS'P" COS 85 
# 
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 
COS N1A   C2A    SING Y N 1  
COS N1A   C6A    DOUB Y N 2  
COS C2A   N3A    DOUB Y N 3  
COS C2A   H2A    SING N N 4  
COS N3A   C4A    SING Y N 5  
COS C4A   C5A    DOUB Y N 6  
COS C4A   N9A    SING Y N 7  
COS C5A   C6A    SING Y N 8  
COS C5A   N7A    SING Y N 9  
COS C6A   N6A    SING N N 10 
COS N6A   H61A   SING N N 11 
COS N6A   H62A   SING N N 12 
COS N7A   C8A    DOUB Y N 13 
COS C8A   N9A    SING Y N 14 
COS C8A   H8A    SING N N 15 
COS N9A   C1B    SING N N 16 
COS C1B   C2B    SING N N 17 
COS C1B   O4B    SING N N 18 
COS C1B   H1B    SING N N 19 
COS C2B   O2B    SING N N 20 
COS C2B   C3B    SING N N 21 
COS C2B   H2B    SING N N 22 
COS O2B   HO2A   SING N N 23 
COS C3B   O3B    SING N N 24 
COS C3B   C4B    SING N N 25 
COS C3B   H3B    SING N N 26 
COS O3B   P3B    SING N N 27 
COS P3B   O7A    DOUB N N 28 
COS P3B   O8A    SING N N 29 
COS P3B   O9A    SING N N 30 
COS O8A   HOA8   SING N N 31 
COS O9A   HOA9   SING N N 32 
COS C4B   O4B    SING N N 33 
COS C4B   C5B    SING N N 34 
COS C4B   H4B    SING N N 35 
COS C5B   O5B    SING N N 36 
COS C5B   H51A   SING N N 37 
COS C5B   H52A   SING N N 38 
COS O5B   P1A    SING N N 39 
COS P1A   O1A    DOUB N N 40 
COS P1A   O2A    SING N N 41 
COS P1A   O3A    SING N N 42 
COS O2A   HOA2   SING N N 43 
COS O3A   P2A    SING N N 44 
COS P2A   O4A    DOUB N N 45 
COS P2A   O5A    SING N N 46 
COS P2A   O6A    SING N N 47 
COS O5A   HOA5   SING N N 48 
COS O6A   CCP    SING N N 49 
COS CBP   CCP    SING N N 50 
COS CBP   CDP    SING N N 51 
COS CBP   CEP    SING N N 52 
COS CBP   CAP    SING N N 53 
COS CCP   H121   SING N N 54 
COS CCP   H122   SING N N 55 
COS CDP   H131   SING N N 56 
COS CDP   H132   SING N N 57 
COS CDP   H133   SING N N 58 
COS CEP   H141   SING N N 59 
COS CEP   H142   SING N N 60 
COS CEP   H143   SING N N 61 
COS CAP   OAP    SING N N 62 
COS CAP   C9P    SING N N 63 
COS CAP   H10    SING N N 64 
COS OAP   HO1    SING N N 65 
COS C9P   O9P    DOUB N N 66 
COS C9P   N8P    SING N N 67 
COS N8P   C7P    SING N N 68 
COS N8P   HN8    SING N N 69 
COS C7P   C6P    SING N N 70 
COS C7P   H71    SING N N 71 
COS C7P   H72    SING N N 72 
COS C6P   C5P    SING N N 73 
COS C6P   H61    SING N N 74 
COS C6P   H62    SING N N 75 
COS C5P   O5P    DOUB N N 76 
COS C5P   N4P    SING N N 77 
COS N4P   C3P    SING N N 78 
COS N4P   HN4    SING N N 79 
COS C3P   C2P    SING N N 80 
COS C3P   H31    SING N N 81 
COS C3P   H32    SING N N 82 
COS C2P   S1P    SING N N 83 
COS C2P   H21    SING N N 84 
COS C2P   H22    SING N N 85 
COS S1P   "S'P"  SING N N 86 
COS "S'P" "HS'P" SING N N 87 
# 
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 
COS SMILES           ACDLabs              10.04 O=C(NCCSS)CCNC(=O)C(O)C(C)(C)COP(=O)(O)OP(=O)(O)OCC3OC(n2cnc1c(ncnc12)N)C(O)C3OP(=O)(O)O 
COS InChI            InChI                1.02b 
;InChI=1/C21H36N7O16P3S2/c1-21(2,16(31)19(32)24-4-3-12(29)23-5-6-49-48)8-41-47(38,39)44-46(36,37)40-7-11-15(43-45(33,34)35)14(30)20(42-11)28-10-27-13-17(22)25-9-26-18(13)28/h9-11,14-16,20,30-31,48H,3-8H2,1-2H3,(H,23,29)(H,24,32)(H,36,37)(H,38,39)(H2,22,25,26)(H2,33,34,35)/t11-,14-,15-,16+,20-/m1/s1/f/h23-24,33-34,36,38H,22H2
;
COS InChIKey         InChI                1.02b REVPHPVBPSIEKM-AUAMJRQIDA 
COS SMILES_CANONICAL CACTVS               3.341 CC(C)(CO[P@@](O)(=O)O[P@@](O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O[P](O)(O)=O)n2cnc3c(N)ncnc23)[C@@H](O)C(=O)NCCC(=O)NCCSS 
COS SMILES           CACTVS               3.341 CC(C)(CO[P](O)(=O)O[P](O)(=O)OC[CH]1O[CH]([CH](O)[CH]1O[P](O)(O)=O)n2cnc3c(N)ncnc23)[CH](O)C(=O)NCCC(=O)NCCSS 
COS SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 CC(C)(CO[P@](=O)(O)O[P@](=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)n2cnc3c2ncnc3N)O)OP(=O)(O)O)[C@H](C(=O)NCCC(=O)NCCSS)O 
COS SMILES           "OpenEye OEToolkits" 1.5.0 CC(C)(COP(=O)(O)OP(=O)(O)OCC1C(C(C(O1)n2cnc3c2ncnc3N)O)OP(=O)(O)O)C(C(=O)NCCC(=O)NCCSS)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 
COS "SYSTEMATIC NAME" ACDLabs              10.04 
"[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonooxy)tetrahydrofuran-2-yl]methyl (3R)-4-({3-[(2-disulfanylethyl)amino]-3-oxopropyl}amino)-3-hydroxy-2,2-dimethyl-4-oxobutyl dihydrogen diphosphate (non-preferred name)" 
COS "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 
"[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-3-phosphonooxy-oxolan-2-yl]methyl [[(3R)-4-[[3-(2-disulfanylethylamino)-3-oxo-propyl]amino]-3-hydroxy-2,2-dimethyl-4-oxo-butoxy]-hydroxy-phosphoryl] hydrogen phosphate"                
# 
