data_BLK # _chem_comp.id BLK _chem_comp.name "[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl] (2S)-2-azanyl-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C21 H34 N7 O10 P" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2012-05-01 _chem_comp.pdbx_modified_date 2012-12-28 _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 575.509 _chem_comp.one_letter_code ? _chem_comp.three_letter_code BLK _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 3VQX _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site PDBJ # 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 BLK CT1 CT1 C 0 1 N N N 31.843 -8.529 49.148 11.336 2.102 -0.018 CT1 BLK 1 BLK CT CT C 0 1 N N N 31.766 -7.080 49.632 10.265 3.176 0.183 CT BLK 2 BLK CT2 CT2 C 0 1 N N N 32.876 -6.250 48.986 10.120 3.477 1.676 CT2 BLK 3 BLK CT3 CT3 C 0 1 N N N 31.894 -7.043 51.157 10.675 4.450 -0.557 CT3 BLK 4 BLK O2 O2 O 0 1 N N N 30.504 -6.546 49.220 8.997 2.699 -0.340 O2 BLK 5 BLK CZ CZ C 0 1 N N N 30.319 -5.259 49.622 8.492 1.578 0.209 CZ BLK 6 BLK O1 O1 O 0 1 N N N 31.165 -4.726 50.342 9.095 1.013 1.100 O1 BLK 7 BLK NZ NZ N 0 1 N N N 29.204 -4.647 49.228 7.319 1.082 -0.231 NZ BLK 8 BLK CE CE C 0 1 N N N 28.219 -5.348 48.389 6.769 -0.138 0.366 CE BLK 9 BLK CD CD C 0 1 N N N 27.142 -4.382 47.889 5.440 -0.482 -0.309 CD BLK 10 BLK CG CG C 0 1 N N N 26.118 -5.112 47.015 4.866 -1.756 0.315 CG BLK 11 BLK CB CB C 0 1 N N N 24.882 -4.239 46.779 3.537 -2.100 -0.360 CB BLK 12 BLK CA CA C 0 1 N N S 23.866 -4.901 45.843 2.964 -3.374 0.263 CA BLK 13 BLK N N N 0 1 N N N 24.038 -6.360 45.899 3.853 -4.506 -0.031 N BLK 14 BLK C C C 0 1 N N N 24.111 -4.446 44.404 1.598 -3.645 -0.314 C BLK 15 BLK O O O 0 1 N N N 23.941 -5.217 43.457 1.465 -4.463 -1.193 O BLK 16 BLK O3P O3P O 0 1 N N N 24.445 -3.136 44.260 0.529 -2.978 0.149 O3P BLK 17 BLK P P P 0 1 N N N 24.738 -2.883 42.697 -0.894 -3.324 -0.519 P BLK 18 BLK O1P O1P O 0 1 N N N 23.420 -3.435 41.947 -1.145 -4.779 -0.419 O1P BLK 19 BLK O2P O2P O 0 1 N N N 25.993 -3.545 42.267 -0.880 -2.887 -2.068 O2P BLK 20 BLK "O5'" "O5'" O 0 1 N N N 24.718 -1.286 42.464 -2.058 -2.524 0.254 "O5'" BLK 21 BLK "C5'" "C5'" C 0 1 N N N 25.108 -0.391 43.512 -3.447 -2.700 -0.034 "C5'" BLK 22 BLK "C4'" "C4'" C 0 1 N N R 24.923 1.055 43.043 -4.276 -1.793 0.878 "C4'" BLK 23 BLK "O4'" "O4'" O 0 1 N N N 25.755 1.343 41.910 -4.031 -0.415 0.550 "O4'" BLK 24 BLK "C3'" "C3'" C 0 1 N N S 23.514 1.286 42.501 -5.777 -2.060 0.657 "C3'" BLK 25 BLK "O3'" "O3'" O 0 1 N N N 22.613 1.438 43.601 -6.391 -2.498 1.871 "O3'" BLK 26 BLK "C2'" "C2'" C 0 1 N N R 23.776 2.650 41.865 -6.347 -0.687 0.226 "C2'" BLK 27 BLK "O2'" "O2'" O 0 1 N N N 23.937 3.635 42.890 -7.613 -0.444 0.843 "O2'" BLK 28 BLK "C1'" "C1'" C 0 1 N N R 25.118 2.400 41.171 -5.270 0.295 0.763 "C1'" BLK 29 BLK N9 N9 N 0 1 Y N N 24.922 1.839 39.820 -5.286 1.546 0.001 N9 BLK 30 BLK C8 C8 C 0 1 Y N N 24.780 0.545 39.533 -4.495 1.852 -1.066 C8 BLK 31 BLK N7 N7 N 0 1 Y N N 24.689 0.400 38.212 -4.775 3.046 -1.500 N7 BLK 32 BLK C5 C5 C 0 1 Y N N 24.784 1.603 37.653 -5.762 3.581 -0.742 C5 BLK 33 BLK C4 C4 C 0 1 Y N N 24.922 2.523 38.681 -6.106 2.623 0.227 C4 BLK 34 BLK N3 N3 N 0 1 Y N N 24.992 3.827 38.383 -7.062 2.907 1.105 N3 BLK 35 BLK C2 C2 C 0 1 Y N N 24.937 4.238 37.130 -7.681 4.068 1.071 C2 BLK 36 BLK N1 N1 N 0 1 Y N N 24.806 3.386 36.124 -7.393 4.999 0.180 N1 BLK 37 BLK C6 C6 C 0 1 Y N N 24.733 2.069 36.347 -6.454 4.804 -0.740 C6 BLK 38 BLK N6 N6 N 0 1 N N N 24.710 1.209 35.330 -6.159 5.786 -1.670 N6 BLK 39 BLK H1 H1 H 0 1 N N N 31.041 -9.116 49.619 12.288 2.459 0.374 H1 BLK 40 BLK H2 H2 H 0 1 N N N 31.725 -8.557 48.055 11.043 1.194 0.509 H2 BLK 41 BLK H3 H3 H 0 1 N N N 32.819 -8.956 49.422 11.439 1.887 -1.082 H3 BLK 42 BLK H4 H4 H 0 1 N N N 32.811 -5.211 49.341 11.072 3.835 2.069 H4 BLK 43 BLK H5 H5 H 0 1 N N N 33.855 -6.671 49.260 9.357 4.243 1.820 H5 BLK 44 BLK H6 H6 H 0 1 N N N 32.761 -6.272 47.892 9.828 2.569 2.204 H6 BLK 45 BLK H7 H7 H 0 1 N N N 31.090 -7.644 51.608 10.779 4.235 -1.621 H7 BLK 46 BLK H8 H8 H 0 1 N N N 32.870 -7.456 51.453 9.913 5.215 -0.414 H8 BLK 47 BLK H9 H9 H 0 1 N N N 31.815 -6.003 51.506 11.627 4.808 -0.165 H9 BLK 48 BLK H10 H10 H 0 1 N N N 29.034 -3.701 49.505 6.838 1.533 -0.942 H10 BLK 49 BLK H11 H11 H 0 1 N N N 27.743 -6.143 48.981 7.472 -0.960 0.225 H11 BLK 50 BLK H12 H12 H 0 1 N N N 28.734 -5.793 47.524 6.606 0.021 1.432 H12 BLK 51 BLK H13 H13 H 0 1 N N N 27.618 -3.586 47.298 4.738 0.340 -0.167 H13 BLK 52 BLK H14 H14 H 0 1 N N N 26.627 -3.938 48.753 5.604 -0.641 -1.375 H14 BLK 53 BLK H15 H15 H 0 1 N N N 25.812 -6.041 47.518 5.569 -2.578 0.173 H15 BLK 54 BLK H16 H16 H 0 1 N N N 26.579 -5.354 46.046 4.703 -1.597 1.380 H16 BLK 55 BLK H17 H17 H 0 1 N N N 25.203 -3.286 46.334 2.835 -1.279 -0.219 H17 BLK 56 BLK H18 H18 H 0 1 N N N 24.396 -4.046 47.747 3.701 -2.259 -1.426 H18 BLK 57 BLK H19 H19 H 0 1 N N N 22.847 -4.623 46.150 2.883 -3.246 1.343 H19 BLK 58 BLK H20 H20 H 0 1 N N N 23.882 -6.679 46.834 3.944 -4.645 -1.026 H20 BLK 59 BLK H21 H21 H 0 1 N N N 23.382 -6.797 45.284 4.756 -4.378 0.401 H21 BLK 60 BLK H23 H23 H 0 1 N N N 25.797 -4.198 41.605 -0.721 -1.944 -2.209 H23 BLK 61 BLK H24 H24 H 0 1 N N N 24.484 -0.571 44.400 -3.637 -2.440 -1.076 H24 BLK 62 BLK H25 H25 H 0 1 N N N 26.165 -0.562 43.766 -3.725 -3.740 0.137 H25 BLK 63 BLK H26 H26 H 0 1 N N N 25.124 1.747 43.874 -4.016 -1.978 1.920 H26 BLK 64 BLK H27 H27 H 0 1 N N N 23.210 0.525 41.767 -5.922 -2.800 -0.130 H27 BLK 65 BLK H28 H28 H 0 1 N N N 22.450 0.590 43.997 -7.337 -2.680 1.790 H28 BLK 66 BLK H29 H29 H 0 1 N N N 22.992 2.911 41.139 -6.427 -0.622 -0.859 H29 BLK 67 BLK H30 H30 H 0 1 N N N 23.102 3.787 43.318 -8.296 -1.087 0.608 H30 BLK 68 BLK H31 H31 H 0 1 N N N 25.724 3.317 41.147 -5.422 0.489 1.825 H31 BLK 69 BLK H32 H32 H 0 1 N N N 24.744 -0.257 40.255 -3.745 1.199 -1.487 H32 BLK 70 BLK H33 H33 H 0 1 N N N 25.000 5.295 36.920 -8.454 4.267 1.799 H33 BLK 71 BLK H34 H34 H 0 1 N N N 24.754 1.712 34.467 -6.640 6.628 -1.655 H34 BLK 72 BLK H35 H35 H 0 1 N N N 25.494 0.592 35.397 -5.471 5.632 -2.337 H35 BLK 73 # 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 BLK N6 C6 SING N N 1 BLK N1 C6 DOUB Y N 2 BLK N1 C2 SING Y N 3 BLK C6 C5 SING Y N 4 BLK C2 N3 DOUB Y N 5 BLK C5 N7 SING Y N 6 BLK C5 C4 DOUB Y N 7 BLK N7 C8 DOUB Y N 8 BLK N3 C4 SING Y N 9 BLK C4 N9 SING Y N 10 BLK C8 N9 SING Y N 11 BLK N9 "C1'" SING N N 12 BLK "C1'" "C2'" SING N N 13 BLK "C1'" "O4'" SING N N 14 BLK "C2'" "C3'" SING N N 15 BLK "C2'" "O2'" SING N N 16 BLK "O4'" "C4'" SING N N 17 BLK O1P P DOUB N N 18 BLK O2P P SING N N 19 BLK "O5'" P SING N N 20 BLK "O5'" "C5'" SING N N 21 BLK "C3'" "C4'" SING N N 22 BLK "C3'" "O3'" SING N N 23 BLK P O3P SING N N 24 BLK "C4'" "C5'" SING N N 25 BLK O C DOUB N N 26 BLK O3P C SING N N 27 BLK C CA SING N N 28 BLK CA N SING N N 29 BLK CA CB SING N N 30 BLK CB CG SING N N 31 BLK CG CD SING N N 32 BLK CD CE SING N N 33 BLK CE NZ SING N N 34 BLK CT2 CT SING N N 35 BLK CT1 CT SING N N 36 BLK O2 CZ SING N N 37 BLK O2 CT SING N N 38 BLK NZ CZ SING N N 39 BLK CZ O1 DOUB N N 40 BLK CT CT3 SING N N 41 BLK CT1 H1 SING N N 42 BLK CT1 H2 SING N N 43 BLK CT1 H3 SING N N 44 BLK CT2 H4 SING N N 45 BLK CT2 H5 SING N N 46 BLK CT2 H6 SING N N 47 BLK CT3 H7 SING N N 48 BLK CT3 H8 SING N N 49 BLK CT3 H9 SING N N 50 BLK NZ H10 SING N N 51 BLK CE H11 SING N N 52 BLK CE H12 SING N N 53 BLK CD H13 SING N N 54 BLK CD H14 SING N N 55 BLK CG H15 SING N N 56 BLK CG H16 SING N N 57 BLK CB H17 SING N N 58 BLK CB H18 SING N N 59 BLK CA H19 SING N N 60 BLK N H20 SING N N 61 BLK N H21 SING N N 62 BLK O2P H23 SING N N 63 BLK "C5'" H24 SING N N 64 BLK "C5'" H25 SING N N 65 BLK "C4'" H26 SING N N 66 BLK "C3'" H27 SING N N 67 BLK "O3'" H28 SING N N 68 BLK "C2'" H29 SING N N 69 BLK "O2'" H30 SING N N 70 BLK "C1'" H31 SING N N 71 BLK C8 H32 SING N N 72 BLK C2 H33 SING N N 73 BLK N6 H34 SING N N 74 BLK N6 H35 SING N N 75 # 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 BLK SMILES ACDLabs 12.01 "O=C(OC(C)(C)C)NCCCCC(N)C(=O)OP(=O)(O)OCC3OC(n2cnc1c(ncnc12)N)C(O)C3O" BLK InChI InChI 1.03 "InChI=1S/C21H34N7O10P/c1-21(2,3)37-20(32)24-7-5-4-6-11(22)19(31)38-39(33,34)35-8-12-14(29)15(30)18(36-12)28-10-27-13-16(23)25-9-26-17(13)28/h9-12,14-15,18,29-30H,4-8,22H2,1-3H3,(H,24,32)(H,33,34)(H2,23,25,26)/t11-,12+,14+,15+,18+/m0/s1" BLK InChIKey InChI 1.03 XYDQQGDGPLGSGU-URQYDQELSA-N BLK SMILES_CANONICAL CACTVS 3.370 "CC(C)(C)OC(=O)NCCCC[C@H](N)C(=O)O[P](O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n2cnc3c(N)ncnc23" BLK SMILES CACTVS 3.370 "CC(C)(C)OC(=O)NCCCC[CH](N)C(=O)O[P](O)(=O)OC[CH]1O[CH]([CH](O)[CH]1O)n2cnc3c(N)ncnc23" BLK SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "CC(C)(C)OC(=O)NCCCC[C@@H](C(=O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)n2cnc3c2ncnc3N)O)O)N" BLK SMILES "OpenEye OEToolkits" 1.7.6 "CC(C)(C)OC(=O)NCCCCC(C(=O)OP(=O)(O)OCC1C(C(C(O1)n2cnc3c2ncnc3N)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 BLK "SYSTEMATIC NAME" ACDLabs 12.01 "5'-O-[(R)-({(2S)-2-amino-6-[(tert-butoxycarbonyl)amino]hexanoyl}oxy)(hydroxy)phosphoryl]adenosine" BLK "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl] (2S)-2-azanyl-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site BLK "Create component" 2012-05-01 PDBJ BLK "Initial release" 2012-12-28 RCSB #