data_J1B # _chem_comp.id J1B _chem_comp.name "5'-S-[1-(2-{[(2-amino-7,7-dimethyl-4-oxo-3,4,7,8-tetrahydropteridin-6-yl)methyl]amino}ethyl)piperidin-4-yl]-5'-thioadenosine" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C26 H38 N12 O4 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2011-11-11 _chem_comp.pdbx_modified_date 2011-12-30 _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 614.723 _chem_comp.one_letter_code ? _chem_comp.three_letter_code J1B _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 3UDE _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 J1B C1 C1 C 0 1 N N S 2.156 17.073 15.706 3.560 0.221 -1.016 C1 J1B 1 J1B N1 N1 N 0 1 Y N N 2.748 14.373 13.534 6.955 0.492 0.140 N1 J1B 2 J1B O1 O1 O 0 1 N N N 2.269 16.433 14.454 4.580 0.248 -0.005 O1 J1B 3 J1B S1 S1 S 0 1 N N N 4.119 19.061 15.418 1.774 -0.942 0.698 S1 J1B 4 J1B C2 C2 C 0 1 N N S 3.154 16.327 16.593 4.271 0.201 -2.384 C2 J1B 5 J1B N2 N2 N 0 1 Y N N 2.591 13.189 11.577 8.318 -0.631 1.423 N2 J1B 6 J1B O2 O2 O 0 1 N N N 2.683 16.268 17.909 3.886 1.334 -3.164 O2 J1B 7 J1B C3 C3 C 0 1 N N R 3.208 14.885 15.959 5.776 0.273 -2.030 C3 J1B 8 J1B N3 N3 N 0 1 N N N 4.870 12.770 9.799 11.192 0.282 2.020 N3 J1B 9 J1B O3 O3 O 0 1 N N N 2.659 13.914 16.824 6.469 1.145 -2.925 O3 J1B 10 J1B C4 C4 C 0 1 N N R 2.290 15.026 14.741 5.745 0.863 -0.597 C4 J1B 11 J1B N4 N4 N 0 1 Y N N 6.162 14.048 11.352 10.640 2.100 0.622 N4 J1B 12 J1B C5 C5 C 0 1 Y N N 1.917 13.631 12.645 7.119 -0.616 0.917 C5 J1B 13 J1B N5 N5 N 0 1 Y N N 5.150 14.991 13.392 8.569 2.322 -0.380 N5 J1B 14 J1B O5 O5 O 0 1 N N N 9.579 24.929 7.160 -5.845 2.327 1.922 O5 J1B 15 J1B C6 C6 C 0 1 Y N N 3.883 13.654 11.773 8.999 0.461 1.000 C6 J1B 16 J1B N6 N6 N 0 1 N N N 5.496 20.189 11.742 -1.705 -3.856 0.891 N6 J1B 17 J1B C7 C7 C 0 1 Y N N 4.998 13.491 10.970 10.295 0.961 1.214 C7 J1B 18 J1B C8 C8 C 0 1 Y N N 6.174 14.754 12.524 9.793 2.751 -0.154 C8 J1B 19 J1B N8 N8 N 0 1 N N N 7.398 28.199 6.062 -9.416 2.298 0.209 N8 J1B 20 J1B C9 C9 C 0 1 Y N N 4.005 14.397 12.969 8.134 1.194 0.171 C9 J1B 21 J1B N9 N9 N 0 1 N N N 9.005 28.503 4.432 -9.902 4.342 1.186 N9 J1B 22 J1B C10 C10 C 0 1 N N N 2.411 18.562 15.620 2.703 -1.037 -0.857 C10 J1B 23 J1B N10 N10 N 0 1 N N N 9.259 26.677 5.857 -7.817 3.324 1.577 N10 J1B 24 J1B C11 C11 C 0 1 N N N 4.835 18.368 13.894 0.835 -2.495 0.707 C11 J1B 25 J1B N11 N11 N 0 1 N N N 7.191 25.539 8.620 -6.489 0.195 0.308 N11 J1B 26 J1B C12 C12 C 0 1 N N N 3.938 18.691 12.733 0.081 -2.629 2.033 C12 J1B 27 J1B N12 N12 N 0 1 N N N 5.816 27.834 7.745 -8.992 0.197 -0.802 N12 J1B 28 J1B C13 C13 C 0 1 N N N 4.135 20.124 12.315 -0.757 -3.909 2.010 C13 J1B 29 J1B C14 C14 C 0 1 N N N 6.483 20.152 12.825 -1.003 -3.775 -0.397 C14 J1B 30 J1B C15 C15 C 0 1 N N N 6.277 18.860 13.701 -0.172 -2.490 -0.446 C15 J1B 31 J1B C16 C16 C 0 1 N N N 5.572 21.304 10.727 -2.644 -2.738 1.049 C16 J1B 32 J1B C18 C18 C 0 1 N N N 5.664 24.981 10.336 -5.789 -1.824 -0.814 C18 J1B 33 J1B C19 C19 C 0 1 N N N 8.534 27.773 5.480 -9.039 3.300 0.980 C19 J1B 34 J1B C20 C20 C 0 1 N N N 8.847 25.875 6.923 -6.940 2.314 1.385 C20 J1B 35 J1B C21 C21 C 0 1 N N N 6.062 25.852 9.174 -6.731 -0.663 -0.620 C21 J1B 36 J1B C22 C22 C 0 1 N N N 5.191 27.064 8.830 -7.934 -0.533 -1.518 C22 J1B 37 J1B C23 C23 C 0 1 N N N 4.977 27.992 10.016 -8.441 -1.925 -1.899 C23 J1B 38 J1B C24 C24 C 0 1 N N N 3.820 26.623 8.335 -7.548 0.236 -2.783 C24 J1B 39 J1B C25 C25 C 0 1 N N N 6.968 27.429 7.116 -8.605 1.268 -0.018 C25 J1B 40 J1B C26 C26 C 0 1 N N N 7.642 26.310 7.558 -7.323 1.246 0.550 C26 J1B 41 J1B C27 C27 C 0 1 N N N 5.837 22.720 11.246 -3.761 -2.859 0.011 C27 J1B 42 J1B N28 N28 N 0 1 N N N 6.027 23.582 10.088 -4.701 -1.740 0.169 N28 J1B 43 J1B H1 H1 H 0 1 N N N 1.137 17.025 16.118 2.935 1.110 -0.937 H1 J1B 44 J1B H2 H2 H 0 1 N N N 4.140 16.812 16.636 4.046 -0.723 -2.917 H2 J1B 45 J1B HO2 HO2 H 0 1 N N N 3.310 15.803 18.450 4.304 1.372 -4.035 HO2 J1B 46 J1B H3 H3 H 0 1 N N N 4.237 14.564 15.738 6.224 -0.720 -2.032 H3 J1B 47 J1B HN3 HN3 H 0 1 N N N 5.750 12.745 9.324 12.084 0.637 2.159 HN3 J1B 48 J1B HN3A HN3A H 0 0 N N N 4.580 11.837 10.012 10.929 -0.548 2.446 HN3A J1B 49 J1B HO3 HO3 H 0 1 N N N 2.707 13.059 16.412 6.439 0.864 -3.850 HO3 J1B 50 J1B H4 H4 H 0 1 N N N 1.327 14.560 14.996 5.633 1.947 -0.628 H4 J1B 51 J1B H5 H5 H 0 1 N N N 0.866 13.447 12.814 6.365 -1.369 1.089 H5 J1B 52 J1B H8 H8 H 0 1 N N N 7.126 15.183 12.799 10.114 3.673 -0.615 H8 J1B 53 J1B HN9 HN9 H 0 1 N N N 8.510 29.317 4.127 -10.777 4.338 0.767 HN9 J1B 54 J1B HN9A HN9A H 0 0 N N N 9.846 28.226 3.967 -9.639 5.086 1.751 HN9A J1B 55 J1B H10 H10 H 0 1 N N N 1.855 18.939 14.749 2.007 -1.110 -1.693 H10 J1B 56 J1B H10A H10A H 0 0 N N N 2.048 19.011 16.556 3.347 -1.916 -0.843 H10A J1B 57 J1B HN10 HN10 H 0 0 N N N 10.097 26.446 5.362 -7.573 4.073 2.144 HN10 J1B 58 J1B H11 H11 H 0 1 N N N 4.896 17.272 13.968 1.520 -3.335 0.590 H11 J1B 59 J1B H12 H12 H 0 1 N N N 4.182 18.029 11.889 0.795 -2.676 2.855 H12 J1B 60 J1B H12A H12A H 0 0 N N N 2.890 18.539 13.030 -0.574 -1.768 2.168 H12A J1B 61 J1B HN12 HN12 H 0 0 N N N 5.125 27.882 7.024 -9.924 -0.063 -0.876 HN12 J1B 62 J1B H13 H13 H 0 1 N N N 4.043 20.798 13.179 -1.306 -4.001 2.947 H13 J1B 63 J1B H13A H13A H 0 0 N N N 3.383 20.419 11.568 -0.100 -4.771 1.889 H13A J1B 64 J1B H14 H14 H 0 1 N N N 7.495 20.140 12.394 -0.345 -4.637 -0.506 H14 J1B 65 J1B H14A H14A H 0 0 N N N 6.360 21.043 13.458 -1.731 -3.768 -1.208 H14A J1B 66 J1B H15 H15 H 0 1 N N N 6.678 19.082 14.701 -0.831 -1.627 -0.350 H15 J1B 67 J1B H15A H15A H 0 0 N N N 6.831 18.047 13.210 0.361 -2.438 -1.395 H15A J1B 68 J1B H16 H16 H 0 1 N N N 6.397 21.056 10.042 -3.075 -2.764 2.050 H16 J1B 69 J1B H16A H16A H 0 0 N N N 4.602 21.331 10.210 -2.115 -1.796 0.906 H16A J1B 70 J1B H18 H18 H 0 1 N N N 6.183 25.331 11.241 -6.332 -2.759 -0.676 H18 J1B 71 J1B H18A H18A H 0 0 N N N 4.575 25.049 10.478 -5.373 -1.791 -1.820 H18A J1B 72 J1B H23 H23 H 0 1 N N N 4.509 27.433 10.840 -9.316 -1.830 -2.543 H23 J1B 73 J1B H23A H23A H 0 0 N N N 5.946 28.392 10.348 -7.657 -2.465 -2.430 H23A J1B 74 J1B H23B H23B H 0 0 N N N 4.321 28.823 9.718 -8.712 -2.473 -0.996 H23B J1B 75 J1B H24 H24 H 0 1 N N N 3.316 26.041 9.120 -7.184 1.227 -2.509 H24 J1B 76 J1B H24A H24A H 0 0 N N N 3.216 27.509 8.091 -6.764 -0.305 -3.313 H24A J1B 77 J1B H24B H24B H 0 0 N N N 3.938 26.000 7.436 -8.421 0.336 -3.428 H24B J1B 78 J1B H27 H27 H 0 1 N N N 4.982 23.071 11.843 -3.331 -2.832 -0.990 H27 J1B 79 J1B H27A H27A H 0 0 N N N 6.738 22.730 11.877 -4.290 -3.801 0.154 H27A J1B 80 J1B HN28 HN28 H 0 0 N N N 5.452 23.238 9.345 -4.222 -0.854 0.105 HN28 J1B 81 # 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 J1B C1 O1 SING N N 1 J1B C1 C2 SING N N 2 J1B C1 C10 SING N N 3 J1B N1 C4 SING N N 4 J1B N1 C5 SING Y N 5 J1B N1 C9 SING Y N 6 J1B O1 C4 SING N N 7 J1B S1 C10 SING N N 8 J1B S1 C11 SING N N 9 J1B C2 O2 SING N N 10 J1B C2 C3 SING N N 11 J1B N2 C5 DOUB Y N 12 J1B N2 C6 SING Y N 13 J1B C3 O3 SING N N 14 J1B C3 C4 SING N N 15 J1B N3 C7 SING N N 16 J1B N4 C7 DOUB Y N 17 J1B N4 C8 SING Y N 18 J1B N5 C8 DOUB Y N 19 J1B N5 C9 SING Y N 20 J1B O5 C20 DOUB N N 21 J1B C6 C7 SING Y N 22 J1B C6 C9 DOUB Y N 23 J1B N6 C13 SING N N 24 J1B N6 C14 SING N N 25 J1B N6 C16 SING N N 26 J1B N8 C19 DOUB N N 27 J1B N8 C25 SING N N 28 J1B N9 C19 SING N N 29 J1B N10 C19 SING N N 30 J1B N10 C20 SING N N 31 J1B C11 C12 SING N N 32 J1B C11 C15 SING N N 33 J1B N11 C21 DOUB N N 34 J1B N11 C26 SING N N 35 J1B C12 C13 SING N N 36 J1B N12 C22 SING N N 37 J1B N12 C25 SING N N 38 J1B C14 C15 SING N N 39 J1B C16 C27 SING N N 40 J1B C18 C21 SING N N 41 J1B C18 N28 SING N N 42 J1B C20 C26 SING N N 43 J1B C21 C22 SING N N 44 J1B C22 C23 SING N N 45 J1B C22 C24 SING N N 46 J1B C25 C26 DOUB N N 47 J1B C27 N28 SING N N 48 J1B C1 H1 SING N N 49 J1B C2 H2 SING N N 50 J1B O2 HO2 SING N N 51 J1B C3 H3 SING N N 52 J1B N3 HN3 SING N N 53 J1B N3 HN3A SING N N 54 J1B O3 HO3 SING N N 55 J1B C4 H4 SING N N 56 J1B C5 H5 SING N N 57 J1B C8 H8 SING N N 58 J1B N9 HN9 SING N N 59 J1B N9 HN9A SING N N 60 J1B C10 H10 SING N N 61 J1B C10 H10A SING N N 62 J1B N10 HN10 SING N N 63 J1B C11 H11 SING N N 64 J1B C12 H12 SING N N 65 J1B C12 H12A SING N N 66 J1B N12 HN12 SING N N 67 J1B C13 H13 SING N N 68 J1B C13 H13A SING N N 69 J1B C14 H14 SING N N 70 J1B C14 H14A SING N N 71 J1B C15 H15 SING N N 72 J1B C15 H15A SING N N 73 J1B C16 H16 SING N N 74 J1B C16 H16A SING N N 75 J1B C18 H18 SING N N 76 J1B C18 H18A SING N N 77 J1B C23 H23 SING N N 78 J1B C23 H23A SING N N 79 J1B C23 H23B SING N N 80 J1B C24 H24 SING N N 81 J1B C24 H24A SING N N 82 J1B C24 H24B SING N N 83 J1B C27 H27 SING N N 84 J1B C27 H27A SING N N 85 J1B N28 HN28 SING N N 86 # 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 J1B SMILES ACDLabs 12.01 "O=C2NC(=NC=1NC(C(=NC=12)CNCCN6CCC(SCC5OC(n4cnc3c(ncnc34)N)C(O)C5O)CC6)(C)C)N" J1B InChI InChI 1.03 ;InChI=1S/C26H38N12O4S/c1-26(2)15(33-17-21(36-26)34-25(28)35-23(17)41)9-29-5-8-37-6-3-13(4-7-37)43-10-14-18(39)19(40)24(42-14)38-12-32-16-20(27)30-11-31-22(16)38/h11-14,18-19,24,29,39-40H,3-10H2,1-2H3,(H2,27,30,31)(H4,28,34,35,36,41)/t14-,18-,19-,24-/m1/s1 ; J1B InChIKey InChI 1.03 SQZWJXDKQKNJEE-KYKAGHOCSA-N J1B SMILES_CANONICAL CACTVS 3.370 "CC1(C)NC2=C(N=C1CNCCN3CCC(CC3)SC[C@H]4O[C@H]([C@H](O)[C@@H]4O)n5cnc6c(N)ncnc56)C(=O)NC(=N2)N" J1B SMILES CACTVS 3.370 "CC1(C)NC2=C(N=C1CNCCN3CCC(CC3)SC[CH]4O[CH]([CH](O)[CH]4O)n5cnc6c(N)ncnc56)C(=O)NC(=N2)N" J1B SMILES_CANONICAL "OpenEye OEToolkits" 1.7.2 "CC1(C(=NC2=C(N1)N=C(NC2=O)N)CNCCN3CCC(CC3)SC[C@@H]4[C@H]([C@H]([C@@H](O4)n5cnc6c5ncnc6N)O)O)C" J1B SMILES "OpenEye OEToolkits" 1.7.2 "CC1(C(=NC2=C(N1)N=C(NC2=O)N)CNCCN3CCC(CC3)SCC4C(C(C(O4)n5cnc6c5ncnc6N)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 J1B "SYSTEMATIC NAME" ACDLabs 12.01 "5'-S-[1-(2-{[(2-amino-7,7-dimethyl-4-oxo-3,4,7,8-tetrahydropteridin-6-yl)methyl]amino}ethyl)piperidin-4-yl]-5'-thioadenosine" J1B "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.2 "6-[[2-[4-[[(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methylsulfanyl]piperidin-1-yl]ethylamino]methyl]-2-azanyl-7,7-dimethyl-3,8-dihydropteridin-4-one" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site J1B "Create component" 2011-11-11 RCSB #