data_SO8
# 
_chem_comp.id                                    SO8 
_chem_comp.name                                  "2'-(L-ISOLEUCYL)AMINO-2'-DEOXYADENOSINE" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C16 H25 N7 O4" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2015-11-24 
_chem_comp.pdbx_modified_date                    2016-07-29 
_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                        379.414 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     SO8 
_chem_comp.pdbx_model_coordinates_details        ? 
_chem_comp.pdbx_model_coordinates_missing_flag   N 
_chem_comp.pdbx_ideal_coordinates_details        Corina 
_chem_comp.pdbx_ideal_coordinates_missing_flag   N 
_chem_comp.pdbx_model_coordinates_db_code        5FOL 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  EBI 
# 
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 
SO8 C    C    C 0 1 N N N 16.991 3.593  19.844 1.887  0.462  1.027  C    SO8 1  
SO8 N    N    N 0 1 N N N 17.935 1.747  21.018 3.237  2.272  1.926  N    SO8 2  
SO8 O    O    O 0 1 N N N 17.853 4.170  19.206 1.902  -0.017 2.141  O    SO8 3  
SO8 N1   N1   N 0 1 Y N N 13.509 -1.404 14.308 -3.049 3.509  -0.685 N1   SO8 4  
SO8 C2   C2   C 0 1 Y N N 13.142 -1.366 15.729 -1.917 3.089  -1.219 C2   SO8 5  
SO8 N3   N3   N 0 1 Y N N 13.455 -0.127 16.433 -1.510 1.841  -1.120 N3   SO8 6  
SO8 C4   C4   C 0 1 Y N N 14.086 0.915  15.826 -2.238 0.940  -0.468 C4   SO8 7  
SO8 C5   C5   C 0 1 Y N N 14.447 0.844  14.401 -3.452 1.338  0.118  C5   SO8 8  
SO8 C6   C6   C 0 1 Y N N 14.121 -0.387 13.662 -3.843 2.681  -0.013 C6   SO8 9  
SO8 N6   N6   N 0 1 N N N 14.444 -0.467 12.362 -5.028 3.132  0.543  N6   SO8 10 
SO8 N7   N7   N 0 1 Y N N 15.025 1.998  14.072 -3.987 0.244  0.711  N7   SO8 11 
SO8 C8   C8   C 0 1 Y N N 15.044 2.746  15.192 -3.198 -0.775 0.531  C8   SO8 12 
SO8 N9   N9   N 0 1 Y N N 14.490 2.095  16.246 -2.105 -0.397 -0.191 N9   SO8 13 
SO8 CA   CA   C 0 1 N N S 17.273 3.024  21.226 2.800  1.611  0.688  CA   SO8 14 
SO8 CB   CB   C 0 1 N N S 18.109 3.826  22.237 4.023  1.086  -0.067 CB   SO8 15 
SO8 NAI  NAI  N 0 1 N N N 15.739 3.401  19.392 1.058  -0.039 0.090  NAI  SO8 16 
SO8 CAJ  CAJ  C 0 1 N N R 15.255 3.748  18.069 0.174  -1.160 0.418  CAJ  SO8 17 
SO8 CAK  CAK  C 0 1 N N S 14.401 4.991  18.030 0.899  -2.513 0.212  CAK  SO8 18 
SO8 OAL  OAL  O 0 1 N N N 14.700 6.016  18.988 2.019  -2.352 -0.661 OAL  SO8 19 
SO8 CAM  CAM  C 0 1 N N R 12.981 4.442  18.172 -0.167 -3.417 -0.438 CAM  SO8 20 
SO8 CAN  CAN  C 0 1 N N N 12.071 5.265  17.273 -0.400 -4.654 0.432  CAN  SO8 21 
SO8 OAO  OAO  O 0 1 N N N 10.790 5.265  17.868 -1.301 -5.541 -0.234 OAO  SO8 22 
SO8 OAP  OAP  O 0 1 N N N 12.988 3.062  17.736 -1.378 -2.650 -0.533 OAP  SO8 23 
SO8 CAQ  CAQ  C 0 1 N N R 14.311 2.579  17.649 -0.993 -1.260 -0.597 CAQ  SO8 24 
SO8 CD1  CD1  C 0 1 N N N 17.584 5.138  24.374 6.230  1.716  -1.055 CD1  SO8 25 
SO8 CG1  CG1  C 0 1 N N N 17.261 4.906  22.917 4.950  2.253  -0.411 CG1  SO8 26 
SO8 CG2  CG2  C 0 1 N N N 19.390 4.416  21.628 3.569  0.399  -1.357 CG2  SO8 27 
SO8 HN   HN   H 0 1 N N N 18.143 1.331  21.903 2.454  2.683  2.411  HN   SO8 28 
SO8 HNA  HNA  H 0 1 N N N 17.334 1.141  20.497 3.734  1.628  2.523  HNA  SO8 29 
SO8 H2   H2   H 0 1 N N N 12.670 -2.203 16.222 -1.302 3.795  -1.756 H2   SO8 30 
SO8 HN6  HN6  H 0 1 N N N 14.163 -1.357 12.002 -5.287 4.061  0.445  HN6  SO8 31 
SO8 HN6A HN6A H 0 0 N N N 13.977 0.259  11.857 -5.599 2.517  1.031  HN6A SO8 32 
SO8 H8   H8   H 0 1 N N N 15.452 3.745  15.245 -3.382 -1.774 0.899  H8   SO8 33 
SO8 HA   HA   H 0 1 N N N 16.300 2.828  21.700 2.267  2.327  0.063  HA   SO8 34 
SO8 HB   HB   H 0 1 N N N 18.423 3.122  23.022 4.556  0.370  0.558  HB   SO8 35 
SO8 HNAI HNAI H 0 0 N N N 15.085 2.983  20.022 1.045  0.344  -0.801 HNAI SO8 36 
SO8 HAJ  HAJ  H 0 1 N N N 16.084 3.831  17.351 -0.203 -1.072 1.437  HAJ  SO8 37 
SO8 HAK  HAK  H 0 1 N N N 14.486 5.421  17.021 1.218  -2.924 1.170  HAK  SO8 38 
SO8 HOAL HOAL H 0 0 N N N 14.102 6.745  18.870 2.510  -3.169 -0.825 HOAL SO8 39 
SO8 HAM  HAM  H 0 1 N N N 12.651 4.524  19.218 0.162  -3.720 -1.433 HAM  SO8 40 
SO8 HAN  HAN  H 0 1 N N N 12.450 6.295  17.193 0.549  -5.161 0.604  HAN  SO8 41 
SO8 HANA HANA H 0 0 N N N 12.022 4.814  16.271 -0.829 -4.350 1.387  HANA SO8 42 
SO8 HOAO HOAO H 0 0 N N N 10.191 5.772  17.332 -1.496 -6.348 0.261  HOAO SO8 43 
SO8 HAQ  HAQ  H 0 1 N N N 14.462 1.741  18.345 -0.653 -0.999 -1.600 HAQ  SO8 44 
SO8 HD1  HD1  H 0 1 N N N 16.929 5.926  24.774 6.890  2.547  -1.300 HD1  SO8 45 
SO8 HD1A HD1A H 0 0 N N N 17.425 4.207  24.938 6.733  1.045  -0.359 HD1A SO8 46 
SO8 HD1B HD1B H 0 0 N N N 18.634 5.450  24.471 5.977  1.172  -1.966 HD1B SO8 47 
SO8 HG1  HG1  H 0 1 N N N 17.414 5.852  22.377 4.447  2.924  -1.107 HG1  SO8 48 
SO8 HG1A HG1A H 0 0 N N N 16.204 4.609  22.843 5.203  2.797  0.499  HG1A SO8 49 
SO8 HG2  HG2  H 0 1 N N N 19.940 4.975  22.400 4.440  0.024  -1.895 HG2  SO8 50 
SO8 HG2A HG2A H 0 0 N N N 20.022 3.602  21.245 2.908  -0.433 -1.112 HG2A SO8 51 
SO8 HG2B HG2B H 0 0 N N N 19.125 5.094  20.803 3.035  1.115  -1.982 HG2B SO8 52 
# 
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 
SO8 C   O    DOUB N N 1  
SO8 C   CA   SING N N 2  
SO8 C   NAI  SING N N 3  
SO8 N   CA   SING N N 4  
SO8 N1  C2   DOUB Y N 5  
SO8 N1  C6   SING Y N 6  
SO8 C2  N3   SING Y N 7  
SO8 N3  C4   DOUB Y N 8  
SO8 C4  C5   SING Y N 9  
SO8 C4  N9   SING Y N 10 
SO8 C5  C6   DOUB Y N 11 
SO8 C5  N7   SING Y N 12 
SO8 C6  N6   SING N N 13 
SO8 N7  C8   DOUB Y N 14 
SO8 C8  N9   SING Y N 15 
SO8 N9  CAQ  SING N N 16 
SO8 CA  CB   SING N N 17 
SO8 CB  CG1  SING N N 18 
SO8 CB  CG2  SING N N 19 
SO8 NAI CAJ  SING N N 20 
SO8 CAJ CAK  SING N N 21 
SO8 CAJ CAQ  SING N N 22 
SO8 CAK OAL  SING N N 23 
SO8 CAK CAM  SING N N 24 
SO8 CAM CAN  SING N N 25 
SO8 CAM OAP  SING N N 26 
SO8 CAN OAO  SING N N 27 
SO8 OAP CAQ  SING N N 28 
SO8 CD1 CG1  SING N N 29 
SO8 N   HN   SING N N 30 
SO8 N   HNA  SING N N 31 
SO8 C2  H2   SING N N 32 
SO8 N6  HN6  SING N N 33 
SO8 N6  HN6A SING N N 34 
SO8 C8  H8   SING N N 35 
SO8 CA  HA   SING N N 36 
SO8 CB  HB   SING N N 37 
SO8 NAI HNAI SING N N 38 
SO8 CAJ HAJ  SING N N 39 
SO8 CAK HAK  SING N N 40 
SO8 OAL HOAL SING N N 41 
SO8 CAM HAM  SING N N 42 
SO8 CAN HAN  SING N N 43 
SO8 CAN HANA SING N N 44 
SO8 OAO HOAO SING N N 45 
SO8 CAQ HAQ  SING N N 46 
SO8 CD1 HD1  SING N N 47 
SO8 CD1 HD1A SING N N 48 
SO8 CD1 HD1B SING N N 49 
SO8 CG1 HG1  SING N N 50 
SO8 CG1 HG1A SING N N 51 
SO8 CG2 HG2  SING N N 52 
SO8 CG2 HG2A SING N N 53 
SO8 CG2 HG2B SING N N 54 
# 
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 
SO8 InChI            InChI                1.03  "InChI=1S/C16H25N7O4/c1-3-7(2)9(17)15(26)22-10-12(25)8(4-24)27-16(10)23-6-21-11-13(18)19-5-20-14(11)23/h5-10,12,16,24-25H,3-4,17H2,1-2H3,(H,22,26)(H2,18,19,20)/t7-,8+,9-,10+,12+,16+/m0/s1" 
SO8 InChIKey         InChI                1.03  GWYBWPBDPROZEC-DTKXOMKJSA-N                                                                                                                                                                  
SO8 SMILES_CANONICAL CACTVS               3.385 "CC[C@H](C)[C@H](N)C(=O)N[C@@H]1[C@H](O)[C@@H](CO)O[C@H]1n2cnc3c(N)ncnc23"                                                                                                                   
SO8 SMILES           CACTVS               3.385 "CC[CH](C)[CH](N)C(=O)N[CH]1[CH](O)[CH](CO)O[CH]1n2cnc3c(N)ncnc23"                                                                                                                           
SO8 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "CC[C@H](C)[C@@H](C(=O)N[C@@H]1[C@@H]([C@H](O[C@H]1n2cnc3c2ncnc3N)CO)O)N"                                                                                                                    
SO8 SMILES           "OpenEye OEToolkits" 1.7.6 "CCC(C)C(C(=O)NC1C(C(OC1n2cnc3c2ncnc3N)CO)O)N"                                                                                                                                               
# 
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 
SO8 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "(2S,3S)-N-[(2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-(hydroxymethyl)-4-oxidanyl-oxolan-3-yl]-2-azanyl-3-methyl-pentanamide" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
SO8 "Create component" 2015-11-24 EBI  
SO8 "Initial release"  2016-08-03 RCSB 
# 
