data_SL3
# 
_chem_comp.id                                    SL3 
_chem_comp.name                                  
;2'-DEOXY-3'-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                     SL3 
_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 
SL3 N6     N6     N 0 1 N N N -2.671 15.259 38.319 -3.826 4.091  2.985  N6     SL3 1  
SL3 C6     C6     C 0 1 Y N N -2.382 14.872 39.215 -2.655 3.315  3.026  C6     SL3 2  
SL3 N1     N1     N 0 1 Y N N -2.441 14.924 40.642 -2.313 2.657  4.159  N1     SL3 3  
SL3 C2     C2     C 0 1 Y N N -1.859 14.322 41.692 -1.173 1.925  4.138  C2     SL3 4  
SL3 N3     N3     N 0 1 Y N N -0.828 13.497 41.534 -0.299 1.747  3.123  N3     SL3 5  
SL3 C4     C4     C 0 1 Y N N -0.398 13.250 40.272 -0.699 2.425  2.036  C4     SL3 6  
SL3 C5     C5     C 0 1 Y N N -0.968 13.937 39.251 -1.833 3.210  1.908  C5     SL3 7  
SL3 N7     N7     N 0 1 Y N N -0.583 13.542 38.104 -1.913 3.746  0.647  N7     SL3 8  
SL3 C8     C8     C 0 1 Y N N 0.234  12.534 38.389 -0.847 3.294  0.021  C8     SL3 9  
SL3 N9     N9     N 0 1 Y N N 0.345  12.330 39.679 -0.077 2.488  0.819  N9     SL3 10 
SL3 "C1'"  "C1'"  C 0 1 N N R 1.299  11.479 40.346 1.171  1.827  0.433  "C1'"  SL3 11 
SL3 "C2'"  "C2'"  C 0 1 N N N 1.055  10.028 40.359 0.970  0.461  -0.212 "C2'"  SL3 12 
SL3 "O4'"  "O4'"  O 0 1 N N N 2.288  11.318 39.418 1.879  2.654  -0.508 "O4'"  SL3 13 
SL3 "C4'"  "C4'"  C 0 1 N N R 3.277  10.378 39.966 2.219  1.846  -1.646 "C4'"  SL3 14 
SL3 "C5'"  "C5'"  C 0 1 N N N 3.963  9.649  38.799 2.240  2.706  -2.896 "C5'"  SL3 15 
SL3 "O5'"  "O5'"  O 0 1 N N N 3.157  9.932  37.613 0.966  3.305  -3.056 "O5'"  SL3 16 
SL3 PA     PA     P 0 1 N N R 2.682  8.766  36.643 0.684  4.285  -4.313 PA     SL3 17 
SL3 O2A    O2A    O 0 1 N N N 3.466  7.571  37.038 -0.704 4.855  -4.367 O2A    SL3 18 
SL3 O1A    O1A    O 0 1 N N N 0.840  8.980  36.347 1.858  5.395  -4.230 O1A    SL3 19 
SL3 O3A    O3A    O 0 1 N N N 2.974  9.257  35.146 1.092  3.410  -5.610 O3A    SL3 20 
SL3 PB     PB     P 0 1 N N N 3.887  8.718  33.946 0.436  2.073  -6.236 PB     SL3 21 
SL3 O2B    O2B    O 0 1 N N N 3.862  9.896  33.056 0.423  0.890  -5.313 O2B    SL3 22 
SL3 O1B    O1B    O 0 1 N N N 5.172  8.277  34.526 1.263  1.867  -7.609 O1B    SL3 23 
SL3 O3B    O3B    O 0 1 N N N 3.119  7.540  33.426 -1.016 2.571  -6.741 O3B    SL3 24 
SL3 "C3'"  "C3'"  C 0 1 N N S 2.414  9.382  40.661 1.177  0.741  -1.684 "C3'"  SL3 25 
SL3 "O3'"  "O3'"  O 0 1 N N N 2.581  9.034  42.033 1.636  -0.408 -2.366 "O3'"  SL3 26 
SL3 C1     C1     C 0 1 N N N 2.081  7.794  42.300 0.794  -1.477 -2.361 C1     SL3 27 
SL3 OC     OC     O 0 1 N N N 2.417  6.821  41.628 -0.310 -1.540 -1.829 OC     SL3 28 
SL3 CA     CA     C 0 1 N N N 1.255  7.637  43.547 1.407  -2.570 -3.097 CA     SL3 29 
SL3 CB     CB     C 0 1 N N N 0.473  6.411  43.926 2.730  -2.730 -3.155 CB     SL3 30 
SL3 CC     CC     C 0 1 N N N -0.482 6.671  45.047 3.076  -3.963 -3.944 CC     SL3 31 
SL3 CC1    CC1    C 0 1 N N N -0.125 5.801  46.249 3.563  -5.072 -2.992 CC1    SL3 32 
SL3 CC2    CC2    C 0 1 N N N -1.931 6.554  44.585 4.214  -3.684 -4.944 CC2    SL3 33 
SL3 ND     ND     N 0 1 N N N -0.198 8.105  45.215 1.771  -4.406 -4.561 ND     SL3 34 
SL3 OR     OR     O 0 1 N N N -0.769 8.740  46.193 1.769  -3.934 -5.941 OR     SL3 35 
SL3 CE     CE     C 0 1 N N N 0.810  8.790  44.389 0.676  -3.658 -3.830 CE     SL3 36 
SL3 CE2    CE2    C 0 1 N N N 1.897  9.546  45.146 0.027  -4.634 -2.828 CE2    SL3 37 
SL3 CE1    CE1    C 0 1 N N N 0.120  9.907  43.609 -0.448 -3.121 -4.741 CE1    SL3 38 
SL3 H61    H61    H 0 1 N N N -2.094 15.038 37.524 -4.719 3.638  3.033  H61    SL3 39 
SL3 H62    H62    H 0 1 N N N -3.521 15.782 38.311 -3.758 5.076  2.815  H62    SL3 40 
SL3 H2     H2     H 0 1 N N N -2.190 14.470 42.708 -0.929 1.412  5.062  H2     SL3 41 
SL3 H8     H8     H 0 1 N N N 0.911  12.096 37.656 -0.579 3.514  -1.004 H8     SL3 42 
SL3 "H1'"  "H1'"  H 0 1 N N N 1.262  11.849 41.371 1.753  1.756  1.357  "H1'"  SL3 43 
SL3 "H21'" "H21'" H 0 0 N N N 0.758  9.815  39.351 -0.002 0.004  0.001  "H21'" SL3 44 
SL3 "H22'" "H22'" H 0 0 N N N 0.231  9.486  41.011 1.736  -0.240 0.147  "H22'" SL3 45 
SL3 "H4'"  "H4'"  H 0 1 N N N 4.066  10.365 40.548 3.224  1.436  -1.487 "H4'"  SL3 46 
SL3 "H51'" "H51'" H 0 0 N N N 4.528  8.618  39.144 2.459  2.091  -3.771 "H51'" SL3 47 
SL3 "H52'" "H52'" H 0 0 N N N 4.566  10.205 38.277 2.994  3.488  -2.801 "H52'" SL3 48 
SL3 "H3'"  "H3'"  H 0 1 N N N 2.741  8.721  40.008 0.241  1.086  -2.140 "H3'"  SL3 49 
SL3 HCB    HCB    H 0 1 N N N 0.411  5.487  43.368 3.459  -2.090 -2.676 HCB    SL3 50 
SL3 H1CC   H1CC   H 0 0 N N N -0.793 6.152  47.034 4.055  -4.639 -2.116 H1CC   SL3 51 
SL3 H2CC   H2CC   H 0 0 N N N 0.833  5.968  46.738 2.721  -5.681 -2.648 H2CC   SL3 52 
SL3 H3CC   H3CC   H 0 0 N N N -0.110 4.758  45.931 4.277  -5.728 -3.499 H3CC   SL3 53 
SL3 H4CC   H4CC   H 0 0 N N N -1.979 5.485  44.382 4.364  -2.607 -5.065 H4CC   SL3 54 
SL3 H5CC   H5CC   H 0 0 N N N -2.130 7.091  43.657 5.152  -4.125 -4.593 H5CC   SL3 55 
SL3 H6CC   H6CC   H 0 0 N N N -2.522 6.777  45.474 3.979  -4.111 -5.924 H6CC   SL3 56 
SL3 HOR    HOR    H 0 1 N N N -0.053 8.687  46.834 1.414  -3.036 -5.813 HOR    SL3 57 
SL3 H4CE   H4CE   H 0 0 N N N 1.451  10.159 45.931 -0.819 -5.152 -3.289 H4CE   SL3 58 
SL3 H5CE   H5CE   H 0 0 N N N 2.513  10.207 44.537 0.752  -5.385 -2.498 H5CE   SL3 59 
SL3 H6CE   H6CE   H 0 0 N N N 2.488  8.917  45.811 -0.337 -4.096 -1.948 H6CE   SL3 60 
SL3 H1CE   H1CE   H 0 0 N N N -0.291 10.666 44.274 -0.834 -3.917 -5.385 H1CE   SL3 61 
SL3 H2CE   H2CE   H 0 0 N N N -0.682 9.352  43.117 -1.275 -2.731 -4.142 H2CE   SL3 62 
SL3 H3CE   H3CE   H 0 0 N N N 0.846  10.763 42.670 -0.074 -2.315 -5.379 H3CE   SL3 63 
SL3 HO1    HO1    H 0 1 N N N 5.816  8.182  33.834 1.108  1.057  -8.140 HO1    SL3 64 
SL3 HO2    HO2    H 0 1 N N N 2.957  7.652  32.497 -1.648 1.910  -7.097 HO2    SL3 65 
SL3 HO3    HO3    H 0 1 N N N 0.387  9.016  37.181 1.763  6.140  -3.599 HO3    SL3 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 
SL3 N6    C6     SING N N 1  
SL3 N6    H61    SING N N 2  
SL3 N6    H62    SING N N 3  
SL3 C6    N1     DOUB Y N 4  
SL3 C6    C5     SING Y N 5  
SL3 N1    C2     SING Y N 6  
SL3 C2    N3     DOUB Y N 7  
SL3 C2    H2     SING N N 8  
SL3 N3    C4     SING Y N 9  
SL3 C4    C5     DOUB Y N 10 
SL3 C4    N9     SING Y N 11 
SL3 C5    N7     SING Y N 12 
SL3 N7    C8     DOUB Y N 13 
SL3 C8    N9     SING Y N 14 
SL3 C8    H8     SING N N 15 
SL3 N9    "C1'"  SING N N 16 
SL3 "C1'" "C2'"  SING N N 17 
SL3 "C1'" "O4'"  SING N N 18 
SL3 "C1'" "H1'"  SING N N 19 
SL3 "C2'" "C3'"  SING N N 20 
SL3 "C2'" "H21'" SING N N 21 
SL3 "C2'" "H22'" SING N N 22 
SL3 "O4'" "C4'"  SING N N 23 
SL3 "C4'" "C5'"  SING N N 24 
SL3 "C4'" "C3'"  SING N N 25 
SL3 "C4'" "H4'"  SING N N 26 
SL3 "C5'" "O5'"  SING N N 27 
SL3 "C5'" "H51'" SING N N 28 
SL3 "C5'" "H52'" SING N N 29 
SL3 "O5'" PA     SING N N 30 
SL3 PA    O2A    DOUB N N 31 
SL3 PA    O1A    SING N N 32 
SL3 PA    O3A    SING N N 33 
SL3 O3A   PB     SING N N 34 
SL3 PB    O2B    DOUB N N 35 
SL3 PB    O1B    SING N N 36 
SL3 PB    O3B    SING N N 37 
SL3 "C3'" "O3'"  SING N N 38 
SL3 "C3'" "H3'"  SING N N 39 
SL3 "O3'" C1     SING N N 40 
SL3 C1    OC     DOUB N N 41 
SL3 C1    CA     SING N N 42 
SL3 CA    CB     DOUB N N 43 
SL3 CA    CE     SING N N 44 
SL3 CB    CC     SING N N 45 
SL3 CB    HCB    SING N N 46 
SL3 CC    CC1    SING N N 47 
SL3 CC    CC2    SING N N 48 
SL3 CC    ND     SING N N 49 
SL3 CC1   H1CC   SING N N 50 
SL3 CC1   H2CC   SING N N 51 
SL3 CC1   H3CC   SING N N 52 
SL3 CC2   H4CC   SING N N 53 
SL3 CC2   H5CC   SING N N 54 
SL3 CC2   H6CC   SING N N 55 
SL3 ND    OR     SING N N 56 
SL3 ND    CE     SING N N 57 
SL3 OR    HOR    SING N N 58 
SL3 CE    CE2    SING N N 59 
SL3 CE    CE1    SING N N 60 
SL3 CE2   H4CE   SING N N 61 
SL3 CE2   H5CE   SING N N 62 
SL3 CE2   H6CE   SING N N 63 
SL3 CE1   H1CE   SING N N 64 
SL3 CE1   H2CE   SING N N 65 
SL3 CE1   H3CE   SING N N 66 
SL3 HO1   O1B    SING N N 67 
SL3 HO2   O3B    SING N N 68 
SL3 HO3   O1A    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 
SL3 SMILES           ACDLabs              10.04 O=P(O)(O)OP(=O)(O)OCC4OC(n2cnc1c(ncnc12)N)CC4OC(=O)C3=CC(N(O)C3(C)C)(C)C 
SL3 InChI            InChI                1.02b 
InChI=1/C19H28N6O11P2/c1-18(2)6-10(19(3,4)25(18)27)17(26)35-11-5-13(24-9-23-14-15(20)21-8-22-16(14)24)34-12(11)7-33-38(31,32)36-37(28,29)30/h6,8-9,11-13,27H,5,7H2,1-4H3,(H,31,32)(H2,20,21,22)(H2,28,29,30)/t11-,12+,13+/m0/s1/f/h28-29,31H,20H2 
SL3 InChIKey         InChI                1.02b FRRWKBVVFMOZOW-QXAQQRLCDD 
SL3 SMILES_CANONICAL CACTVS               3.341 CC1(C)C=C(C(=O)O[C@H]2C[C@@H](O[C@@H]2CO[P@](O)(=O)O[P](O)(O)=O)n3cnc4c(N)ncnc34)C(C)(C)N1O 
SL3 SMILES           CACTVS               3.341 CC1(C)C=C(C(=O)O[CH]2C[CH](O[CH]2CO[P](O)(=O)O[P](O)(O)=O)n3cnc4c(N)ncnc34)C(C)(C)N1O 
SL3 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]2CO[P@@](=O)(O)OP(=O)(O)O)n3cnc4c3ncnc4N)C 
SL3 SMILES           "OpenEye OEToolkits" 1.5.0 CC1(C=C(C(N1O)(C)C)C(=O)OC2CC(OC2COP(=O)(O)OP(=O)(O)O)n3cnc4c3ncnc4N)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 
SL3 "SYSTEMATIC NAME" ACDLabs              10.04 
;2'-deoxy-3'-O-[(1-hydroxy-2,2,5,5-tetramethyl-2,5-dihydro-1H-pyrrol-3-yl)carbonyl]adenosine 5'-(trihydrogen diphosphate)
;
SL3 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "[(2R,3S,5R)-5-(6-aminopurin-9-yl)-2-[(hydroxy-phosphonooxy-phosphoryl)oxymethyl]oxolan-3-yl] 1-hydroxy-2,2,5,5-tetramethyl-pyrrole-3-carboxylate" 
# 
