data_SL2
# 
_chem_comp.id                                    SL2 
_chem_comp.name                                  
;3'-DEOXY-2'-O-(2,2,5,5-TETRAMETHYL-1-OXYL-PYRROLIN-3-YL) ADENOSINE 5'-DIPHOSPHATE
;
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C19 H28 N6 O11 P2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2003-04-23 
_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                        578.407 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     SL2 
_chem_comp.pdbx_model_coordinates_details        ? 
_chem_comp.pdbx_model_coordinates_missing_flag   N 
_chem_comp.pdbx_ideal_coordinates_details        "OpenEye/OEToolkits V1.4.2" 
_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                  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 
SL2 PB     PB     P 0 1 N N N 3.888  8.720  33.946 -1.010 -2.418 3.032  PB     SL2 1  
SL2 O1B    O1B    O 0 1 N N N 5.173  8.277  34.524 -1.433 -1.886 1.695  O1B    SL2 2  
SL2 O2B    O2B    O 0 1 N N N 3.864  9.897  33.055 -1.518 -1.564 4.306  O2B    SL2 3  
SL2 O3A    O3A    O 0 1 N N N 2.975  9.257  35.145 0.589  -2.492 3.254  O3A    SL2 4  
SL2 O3B    O3B    O 0 1 N N N 3.120  7.541  33.424 -1.502 -3.922 3.365  O3B    SL2 5  
SL2 PA     PA     P 0 1 N N S 2.683  8.766  36.642 1.717  -1.334 3.234  PA     SL2 6  
SL2 O1A    O1A    O 0 1 N N N 0.841  8.981  36.345 1.519  -0.250 4.253  O1A    SL2 7  
SL2 O2A    O2A    O 0 1 N N N 3.466  7.572  37.037 3.105  -2.150 3.389  O2A    SL2 8  
SL2 "O5'"  "O5'"  O 0 1 N N N 3.156  9.932  37.612 1.700  -0.837 1.695  "O5'"  SL2 9  
SL2 "C5'"  "C5'"  C 0 1 N N N 3.962  9.649  38.798 1.877  -1.776 0.645  "C5'"  SL2 10 
SL2 "C4'"  "C4'"  C 0 1 N N S 3.277  10.377 39.965 1.818  -1.044 -0.687 "C4'"  SL2 11 
SL2 "O4'"  "O4'"  O 0 1 N N N 2.288  11.317 39.418 1.970  -2.005 -1.750 "O4'"  SL2 12 
SL2 "C3'"  "C3'"  C 0 1 N N N 2.413  9.380  40.659 0.489  -0.340 -0.918 "C3'"  SL2 13 
SL2 "C2'"  "C2'"  C 0 1 N N R 1.055  10.027 40.358 -0.316 -1.374 -1.672 "C2'"  SL2 14 
SL2 "C1'"  "C1'"  C 0 1 N N R 1.298  11.478 40.346 0.760  -2.026 -2.527 "C1'"  SL2 15 
SL2 N9     N9     N 0 1 Y N N 0.344  12.329 39.679 0.455  -3.399 -2.922 N9     SL2 16 
SL2 C4     C4     C 0 1 Y N N -0.398 13.249 40.271 -0.144 -3.804 -4.080 C4     SL2 17 
SL2 N3     N3     N 0 1 Y N N -0.829 13.496 41.533 -0.577 -3.035 -5.090 N3     SL2 18 
SL2 C2     C2     C 0 1 Y N N -1.860 14.320 41.692 -1.117 -3.797 -6.066 C2     SL2 19 
SL2 N1     N1     N 0 1 Y N N -2.441 14.924 40.642 -1.250 -5.145 -6.116 N1     SL2 20 
SL2 C6     C6     C 0 1 Y N N -2.382 14.872 39.215 -0.791 -5.859 -5.060 C6     SL2 21 
SL2 C5     C5     C 0 1 Y N N -0.968 13.936 39.251 -0.212 -5.185 -3.989 C5     SL2 22 
SL2 N7     N7     N 0 1 Y N N -0.583 13.543 38.103 0.331  -5.622 -2.807 N7     SL2 23 
SL2 C8     C8     C 0 1 Y N N 0.234  12.534 38.389 0.722  -4.526 -2.190 C8     SL2 24 
SL2 N6     N6     N 0 1 N N N -2.670 15.259 38.319 -0.900 -7.260 -5.053 N6     SL2 25 
SL2 "O3'"  "O3'"  O 0 1 N N N 0.043  9.482  40.987 -1.318 -0.781 -2.473 "O3'"  SL2 26 
SL2 C1     C1     C 0 1 N N N -0.162 9.827  42.290 -2.283 -0.094 -1.803 C1     SL2 27 
SL2 OC     OC     O 0 1 N N N 0.140  10.948 42.700 -2.367 0.058  -0.588 OC     SL2 28 
SL2 CA     CA     C 0 1 N N N -0.930 8.861  43.148 -3.232 0.451  -2.759 CA     SL2 29 
SL2 CB     CB     C 0 1 N N N -1.109 8.971  44.638 -2.874 0.795  -4.001 CB     SL2 30 
SL2 CC     CC     C 0 1 N N N -1.649 7.711  45.237 -4.056 1.355  -4.751 CC     SL2 31 
SL2 CC1    CC1    C 0 1 N N N -3.000 7.979  45.890 -4.246 0.653  -6.099 CC1    SL2 32 
SL2 CC2    CC2    C 0 1 N N N -0.621 7.043  46.148 -3.852 2.862  -4.971 CC2    SL2 33 
SL2 ND     ND     N 0 1 N N N -1.705 6.914  44.000 -5.184 0.981  -3.870 ND     SL2 34 
SL2 OR     OR     O 0 1 N N N -2.226 5.727  44.050 -6.309 1.871  -3.939 OR     SL2 35 
SL2 CE     CE     C 0 1 N N N -1.309 7.487  42.703 -4.689 0.724  -2.496 CE     SL2 36 
SL2 CE1    CE1    C 0 1 N N N -0.148 6.665  42.146 -5.436 -0.502 -1.957 CE1    SL2 37 
SL2 CE2    CE2    C 0 1 N N N -2.342 7.388  41.582 -4.837 1.900  -1.517 CE2    SL2 38 
SL2 "H51'" "H51'" H 0 0 N N N 4.527  8.617  39.143 2.847  -2.265 0.769  "H51'" SL2 39 
SL2 "H52'" "H52'" H 0 0 N N N 4.566  10.204 38.276 1.085  -2.527 0.704  "H52'" SL2 40 
SL2 "H4'"  "H4'"  H 0 1 N N N 4.065  10.363 40.548 2.650  -0.335 -0.739 "H4'"  SL2 41 
SL2 "H3'"  "H3'"  H 0 1 N N N 2.739  8.719  40.007 0.635  0.549  -1.545 "H3'"  SL2 42 
SL2 "H22'" "H22'" H 0 0 N N N 2.434  9.040  41.917 0.002  -0.002 0.002  "H22'" SL2 43 
SL2 "H21'" "H21'" H 0 0 N N N 0.757  9.815  39.349 -0.780 -2.089 -0.983 "H21'" SL2 44 
SL2 "H1'"  "H1'"  H 0 1 N N N 1.661  11.983 41.241 0.934  -1.487 -3.465 "H1'"  SL2 45 
SL2 H2     H2     H 0 1 N N N -2.238 14.308 42.704 -1.495 -3.258 -6.928 H2     SL2 46 
SL2 H8     H8     H 0 1 N N N 0.976  12.252 37.657 1.200  -4.486 -1.221 H8     SL2 47 
SL2 H61    H61    H 0 1 N N N -3.488 15.849 38.314 -1.274 -7.721 -4.245 H61    SL2 48 
SL2 H62    H62    H 0 1 N N N -2.090 15.142 37.499 -0.517 -7.788 -5.814 H62    SL2 49 
SL2 HCB    HCB    H 0 1 N N N -0.727 9.752  45.277 -1.876 0.714  -4.410 HCB    SL2 50 
SL2 H1CC   H1CC   H 0 0 N N N -3.351 6.990  46.182 -3.527 1.029  -6.833 H1CC   SL2 51 
SL2 H2CC   H2CC   H 0 0 N N N -3.827 8.285  45.252 -4.100 -0.426 -5.994 H2CC   SL2 52 
SL2 H3CC   H3CC   H 0 0 N N N -2.882 8.785  46.615 -5.255 0.828  -6.485 H3CC   SL2 53 
SL2 H4CC   H4CC   H 0 0 N N N -0.583 7.775  46.955 -2.807 3.077  -5.210 H4CC   SL2 54 
SL2 H5CC   H5CC   H 0 0 N N N 0.370  6.971  45.700 -4.475 3.217  -5.798 H5CC   SL2 55 
SL2 H6CC   H6CC   H 0 0 N N N -1.118 6.140  46.507 -4.123 3.421  -4.071 H6CC   SL2 56 
SL2 HOR    HOR    H 0 1 N N N -3.114 5.950  43.757 -6.567 1.746  -4.869 HOR    SL2 57 
SL2 H1CE   H1CE   H 0 0 N N N -0.444 5.636  41.943 -4.791 -1.081 -1.288 H1CE   SL2 58 
SL2 H2CE   H2CE   H 0 0 N N N 0.556  6.708  42.977 -6.325 -0.196 -1.398 H2CE   SL2 59 
SL2 H3CE   H3CE   H 0 0 N N N 0.497  6.994  40.874 -5.751 -1.152 -2.778 H3CE   SL2 60 
SL2 H4CE   H4CE   H 0 0 N N N -2.750 6.378  41.537 -4.259 1.717  -0.607 H4CE   SL2 61 
SL2 H5CE   H5CE   H 0 0 N N N -1.970 7.629  40.588 -4.479 2.827  -1.973 H5CE   SL2 62 
SL2 H6CE   H6CE   H 0 0 N N N -3.284 7.884  41.812 -5.886 2.037  -1.237 H6CE   SL2 63 
SL2 HO1    HO1    H 0 1 N N N 3.634  7.035  36.271 3.378  -2.456 4.280  HO1    SL2 64 
SL2 HO2    HO2    H 0 1 N N N 3.859  10.690 33.578 -2.463 -1.304 4.357  HO2    SL2 65 
SL2 HO3    HO3    H 0 1 N N N 2.958  7.654  32.495 -2.445 -4.155 3.225  HO3    SL2 66 
# 
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 
SL2 PB    O1B    DOUB N N 1  
SL2 PB    O2B    SING N N 2  
SL2 PB    O3A    SING N N 3  
SL2 PB    O3B    SING N N 4  
SL2 O3A   PA     SING N N 5  
SL2 PA    O1A    DOUB N N 6  
SL2 PA    O2A    SING N N 7  
SL2 PA    "O5'"  SING N N 8  
SL2 "O5'" "C5'"  SING N N 9  
SL2 "C5'" "C4'"  SING N N 10 
SL2 "C5'" "H51'" SING N N 11 
SL2 "C5'" "H52'" SING N N 12 
SL2 "C4'" "O4'"  SING N N 13 
SL2 "C4'" "C3'"  SING N N 14 
SL2 "C4'" "H4'"  SING N N 15 
SL2 "O4'" "C1'"  SING N N 16 
SL2 "C3'" "C2'"  SING N N 17 
SL2 "C3'" "H3'"  SING N N 18 
SL2 "C3'" "H22'" SING N N 19 
SL2 "C2'" "C1'"  SING N N 20 
SL2 "C2'" "O3'"  SING N N 21 
SL2 "C2'" "H21'" SING N N 22 
SL2 "C1'" N9     SING N N 23 
SL2 "C1'" "H1'"  SING N N 24 
SL2 N9    C4     SING Y N 25 
SL2 N9    C8     SING Y N 26 
SL2 C4    N3     DOUB Y N 27 
SL2 C4    C5     SING Y N 28 
SL2 N3    C2     SING Y N 29 
SL2 C2    N1     DOUB Y N 30 
SL2 C2    H2     SING N N 31 
SL2 N1    C6     SING Y N 32 
SL2 C6    C5     DOUB Y N 33 
SL2 C6    N6     SING N N 34 
SL2 C5    N7     SING Y N 35 
SL2 N7    C8     DOUB Y N 36 
SL2 C8    H8     SING N N 37 
SL2 N6    H61    SING N N 38 
SL2 N6    H62    SING N N 39 
SL2 "O3'" C1     SING N N 40 
SL2 C1    OC     DOUB N N 41 
SL2 C1    CA     SING N N 42 
SL2 CA    CB     DOUB N N 43 
SL2 CA    CE     SING N N 44 
SL2 CB    CC     SING N N 45 
SL2 CB    HCB    SING N N 46 
SL2 CC    CC1    SING N N 47 
SL2 CC    CC2    SING N N 48 
SL2 CC    ND     SING N N 49 
SL2 CC1   H1CC   SING N N 50 
SL2 CC1   H2CC   SING N N 51 
SL2 CC1   H3CC   SING N N 52 
SL2 CC2   H4CC   SING N N 53 
SL2 CC2   H5CC   SING N N 54 
SL2 CC2   H6CC   SING N N 55 
SL2 ND    OR     SING N N 56 
SL2 ND    CE     SING N N 57 
SL2 OR    HOR    SING N N 58 
SL2 CE    CE1    SING N N 59 
SL2 CE    CE2    SING N N 60 
SL2 CE1   H1CE   SING N N 61 
SL2 CE1   H2CE   SING N N 62 
SL2 CE1   H3CE   SING N N 63 
SL2 CE2   H4CE   SING N N 64 
SL2 CE2   H5CE   SING N N 65 
SL2 CE2   H6CE   SING N N 66 
SL2 HO1   O2A    SING N N 67 
SL2 HO2   O2B    SING N N 68 
SL2 HO3   O3B    SING N N 69 
# 
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 
SL2 SMILES           ACDLabs              10.04 O=P(O)(O)OP(=O)(O)OCC4OC(n2cnc1c(ncnc12)N)C(OC(=O)C3=CC(N(O)C3(C)C)(C)C)C4 
SL2 InChI            InChI                1.02b 
InChI=1/C19H28N6O11P2/c1-18(2)6-11(19(3,4)25(18)27)17(26)35-12-5-10(7-33-38(31,32)36-37(28,29)30)34-16(12)24-9-23-13-14(20)21-8-22-15(13)24/h6,8-10,12,16,27H,5,7H2,1-4H3,(H,31,32)(H2,20,21,22)(H2,28,29,30)/t10-,12+,16+/m0/s1/f/h28-29,31H,20H2 
SL2 InChIKey         InChI                1.02b OKZJCCJOTGBQMI-JQHJCPTKDO 
SL2 SMILES_CANONICAL CACTVS               3.341 CC1(C)C=C(C(=O)O[C@@H]2C[C@@H](CO[P@@](O)(=O)O[P](O)(O)=O)O[C@H]2n3cnc4c(N)ncnc34)C(C)(C)N1O 
SL2 SMILES           CACTVS               3.341 CC1(C)C=C(C(=O)O[CH]2C[CH](CO[P](O)(=O)O[P](O)(O)=O)O[CH]2n3cnc4c(N)ncnc34)C(C)(C)N1O 
SL2 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 CC1(C=C(C(N1O)(C)C)C(=O)O[C@@H]2C[C@H](O[C@H]2n3cnc4c3ncnc4N)CO[P@](=O)(O)OP(=O)(O)O)C 
SL2 SMILES           "OpenEye OEToolkits" 1.5.0 CC1(C=C(C(N1O)(C)C)C(=O)OC2CC(OC2n3cnc4c3ncnc4N)COP(=O)(O)OP(=O)(O)O)C 
# 
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 
SL2 "SYSTEMATIC NAME" ACDLabs              10.04 
;3'-deoxy-2'-O-[(1-hydroxy-2,2,5,5-tetramethyl-2,5-dihydro-1H-pyrrol-3-yl)carbonyl]adenosine 5'-(trihydrogen diphosphate)
;
SL2 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "[(2R,3R,5S)-2-(6-aminopurin-9-yl)-5-[(hydroxy-phosphonooxy-phosphoryl)oxymethyl]oxolan-3-yl] 1-hydroxy-2,2,5,5-tetramethyl-pyrrole-3-carboxylate" 
# 
