data_0OH
# 
_chem_comp.id                                    0OH 
_chem_comp.name                                  
;North-methanocarba-2'-deoxyadenosine triphosphate
;
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C12 H18 N5 O11 P3" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2012-04-03 
_chem_comp.pdbx_modified_date                    2012-06-08 
_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                        501.220 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     0OH 
_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        4EBC 
_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 
0OH OAF OAF O 0 1 N N N 97.462 -17.651 217.437 6.921  1.947  1.834  OAF 0OH 1  
0OH PBC PBC P 0 1 N N N 95.975 -17.650 217.684 6.819  0.634  0.907  PBC 0OH 2  
0OH OAG OAG O 0 1 N N N 95.376 -18.621 216.698 7.321  0.947  -0.449 OAG 0OH 3  
0OH OAB OAB O 0 1 N N N 95.390 -16.290 217.355 7.707  -0.545 1.549  OAB 0OH 4  
0OH OAS OAS O 0 1 N N N 95.662 -17.932 219.198 5.283  0.161  0.815  OAS 0OH 5  
0OH PBE PBE P 0 1 N N N 95.781 -19.330 219.911 4.479  -0.846 -0.151 PBE 0OH 6  
0OH OAI OAI O 0 1 N N N 94.576 -19.420 220.796 4.726  -2.363 0.331  OAI 0OH 7  
0OH OAD OAD O 0 1 N N N 97.042 -19.453 220.738 4.960  -0.686 -1.541 OAD 0OH 8  
0OH OAT OAT O 0 1 N N N 95.809 -20.416 218.768 2.906  -0.512 -0.085 OAT 0OH 9  
0OH PBD PBD P 0 1 N N N 95.367 -21.922 218.868 1.639  -0.911 -0.994 PBD 0OH 10 
0OH OAH OAH O 0 1 N N N 96.431 -22.810 218.268 1.151  -2.397 -0.613 OAH 0OH 11 
0OH OAC OAC O 0 1 N N N 94.084 -22.148 218.090 2.024  -0.870 -2.423 OAC 0OH 12 
0OH OAR OAR O 0 1 N N N 95.232 -22.239 220.392 0.440  0.131  -0.732 OAR 0OH 13 
0OH CAL CAL C 0 1 N N N 94.029 -22.496 221.041 -0.786 0.108  -1.465 CAL 0OH 14 
0OH CBB CBB C 0 1 N N R 94.214 -22.584 222.531 -1.701 1.229  -0.965 CBB 0OH 15 
0OH CAZ CAZ C 0 1 N N S 94.169 -24.006 223.062 -3.097 1.452  -1.572 CAZ 0OH 16 
0OH CAN CAN C 0 1 N N N 93.049 -23.033 223.381 -1.964 2.438  -1.865 CAN 0OH 17 
0OH CAX CAX C 0 1 N N S 95.411 -21.894 223.148 -1.851 1.394  0.561  CAX 0OH 18 
0OH OAE OAE O 0 1 N N N 95.056 -20.700 223.706 -0.707 2.053  1.108  OAE 0OH 19 
0OH CAM CAM C 0 1 N N N 96.011 -22.845 224.117 -3.115 2.275  0.725  CAM 0OH 20 
0OH CAY CAY C 0 1 N N S 95.434 -24.182 223.865 -4.045 1.760  -0.394 CAY 0OH 21 
0OH N9  N9  N 0 1 Y N N 96.348 -25.079 223.156 -4.723 0.540  0.051  N9  0OH 22 
0OH C8  C8  C 0 1 Y N N 96.648 -25.084 221.836 -4.123 -0.631 0.410  C8  0OH 23 
0OH N7  N7  N 0 1 Y N N 97.524 -26.074 221.576 -5.024 -1.503 0.756  N7  0OH 24 
0OH C5  C5  C 0 1 Y N N 97.804 -26.729 222.732 -6.256 -0.950 0.643  C5  0OH 25 
0OH C4  C4  C 0 1 Y N N 97.051 -26.087 223.734 -6.077 0.368  0.189  C4  0OH 26 
0OH N3  N3  N 0 1 Y N N 97.112 -26.493 225.025 -7.144 1.136  -0.003 N3  0OH 27 
0OH C2  C2  C 0 1 Y N N 97.899 -27.523 225.375 -8.355 0.670  0.224  C2  0OH 28 
0OH N1  N1  N 0 1 Y N N 98.628 -28.162 224.446 -8.573 -0.562 0.646  N1  0OH 29 
0OH C6  C6  C 0 1 Y N N 98.620 -27.809 223.144 -7.567 -1.401 0.871  C6  0OH 30 
0OH N6  N6  N 0 1 N N N 99.448 -28.547 222.221 -7.805 -2.688 1.318  N6  0OH 31 
0OH H1  H1  H 0 1 N N N 97.666 -18.253 216.731 7.820  2.289  1.934  H1  0OH 32 
0OH H2  H2  H 0 1 N N N 94.795 -16.370 216.619 7.433  -0.803 2.440  H2  0OH 33 
0OH H3  H3  H 0 1 N N N 94.853 -19.536 221.697 4.434  -2.541 1.235  H3  0OH 34 
0OH H4  H4  H 0 1 N N N 96.061 -23.305 217.546 0.883  -2.498 0.310  H4  0OH 35 
0OH H5  H5  H 0 1 N N N 93.321 -21.685 220.816 -0.578 0.255  -2.525 H5  0OH 36 
0OH H6  H6  H 0 1 N N N 93.622 -23.450 220.674 -1.278 -0.854 -1.322 H6  0OH 37 
0OH H7  H7  H 0 1 N N N 93.938 -24.794 222.330 -3.474 0.819  -2.375 H7  0OH 38 
0OH H8  H8  H 0 1 N N N 92.933 -22.645 224.404 -2.014 3.417  -1.389 H8  0OH 39 
0OH H9  H9  H 0 1 N N N 92.057 -23.169 222.926 -1.532 2.424  -2.865 H9  0OH 40 
0OH H10 H10 H 0 1 N N N 96.144 -21.721 222.346 -1.996 0.424  1.037  H10 0OH 41 
0OH H11 H11 H 0 1 N N N 95.823 -20.287 224.086 -0.749 2.184  2.065  H11 0OH 42 
0OH H12 H12 H 0 1 N N N 97.102 -22.878 223.980 -3.565 2.127  1.706  H12 0OH 43 
0OH H13 H13 H 0 1 N N N 95.780 -22.527 225.144 -2.875 3.327  0.566  H13 0OH 44 
0OH H14 H14 H 0 1 N N N 95.168 -24.637 224.830 -4.773 2.520  -0.679 H14 0OH 45 
0OH H15 H15 H 0 1 N N N 96.247 -24.399 221.104 -3.058 -0.808 0.406  H15 0OH 46 
0OH H16 H16 H 0 1 N N N 97.946 -27.838 226.407 -9.201 1.320  0.059  H16 0OH 47 
0OH H17 H17 H 0 1 N N N 99.942 -29.263 222.715 -7.062 -3.292 1.478  H17 0OH 48 
0OH H18 H18 H 0 1 N N N 98.873 -28.964 221.517 -8.715 -2.988 1.472  H18 0OH 49 
# 
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 
0OH OAG PBC DOUB N N 1  
0OH OAB PBC SING N N 2  
0OH OAF PBC SING N N 3  
0OH PBC OAS SING N N 4  
0OH OAC PBD DOUB N N 5  
0OH OAH PBD SING N N 6  
0OH OAT PBD SING N N 7  
0OH OAT PBE SING N N 8  
0OH PBD OAR SING N N 9  
0OH OAS PBE SING N N 10 
0OH PBE OAD DOUB N N 11 
0OH PBE OAI SING N N 12 
0OH OAR CAL SING N N 13 
0OH CAL CBB SING N N 14 
0OH N7  C8  DOUB Y N 15 
0OH N7  C5  SING Y N 16 
0OH C8  N9  SING Y N 17 
0OH N6  C6  SING N N 18 
0OH CBB CAZ SING N N 19 
0OH CBB CAX SING N N 20 
0OH CBB CAN SING N N 21 
0OH C5  C6  DOUB Y N 22 
0OH C5  C4  SING Y N 23 
0OH CAZ CAN SING N N 24 
0OH CAZ CAY SING N N 25 
0OH C6  N1  SING Y N 26 
0OH CAX OAE SING N N 27 
0OH CAX CAM SING N N 28 
0OH N9  C4  SING Y N 29 
0OH N9  CAY SING N N 30 
0OH C4  N3  DOUB Y N 31 
0OH CAY CAM SING N N 32 
0OH N1  C2  DOUB Y N 33 
0OH N3  C2  SING Y N 34 
0OH OAF H1  SING N N 35 
0OH OAB H2  SING N N 36 
0OH OAI H3  SING N N 37 
0OH OAH H4  SING N N 38 
0OH CAL H5  SING N N 39 
0OH CAL H6  SING N N 40 
0OH CAZ H7  SING N N 41 
0OH CAN H8  SING N N 42 
0OH CAN H9  SING N N 43 
0OH CAX H10 SING N N 44 
0OH OAE H11 SING N N 45 
0OH CAM H12 SING N N 46 
0OH CAM H13 SING N N 47 
0OH CAY H14 SING N N 48 
0OH C8  H15 SING N N 49 
0OH C2  H16 SING N N 50 
0OH N6  H17 SING N N 51 
0OH N6  H18 SING N N 52 
# 
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 
0OH InChI            InChI                1.03  "InChI=1S/C12H18N5O11P3/c13-10-9-11(15-4-14-10)17(5-16-9)7-1-8(18)12(2-6(7)12)3-26-30(22,23)28-31(24,25)27-29(19,20)21/h4-8,18H,1-3H2,(H,22,23)(H,24,25)(H2,13,14,15)(H2,19,20,21)/t6-,7+,8+,12+/m1/s1" 
0OH InChIKey         InChI                1.03  ZDQTYRSOYYLILG-VXDIOVFMSA-N                                                                                                                                                                             
0OH SMILES_CANONICAL CACTVS               3.370 "Nc1ncnc2n(cnc12)[C@H]3C[C@H](O)[C@]4(CO[P](O)(=O)O[P](O)(=O)O[P](O)(O)=O)C[C@H]34"                                                                                                                     
0OH SMILES           CACTVS               3.370 "Nc1ncnc2n(cnc12)[CH]3C[CH](O)[C]4(CO[P](O)(=O)O[P](O)(=O)O[P](O)(O)=O)C[CH]34"                                                                                                                         
0OH SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "c1nc(c2c(n1)n(cn2)[C@H]3C[C@@H]([C@]4([C@@H]3C4)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O)N"                                                                                                                     
0OH SMILES           "OpenEye OEToolkits" 1.7.6 "c1nc(c2c(n1)n(cn2)C3CC(C4(C3C4)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)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 
0OH "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "[[(1S,2S,4S,5R)-2-(6-aminopurin-9-yl)-4-oxidanyl-5-bicyclo[3.1.0]hexanyl]methoxy-oxidanyl-phosphoryl] phosphono hydrogen phosphate" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
0OH "Create component" 2012-04-03 RCSB 
# 
