data_J1A # _chem_comp.id J1A _chem_comp.name "5'-S-[1-(2-{[(2-amino-4-oxo-3,4-dihydropteridin-6-yl)methyl]amino}ethyl)piperidin-4-yl]-5'-thioadenosine" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C24 H32 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 584.654 _chem_comp.one_letter_code ? _chem_comp.three_letter_code J1A _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 3UD5 _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 J1A C1 C1 C 0 1 N N S 20.703 5.866 2.485 -4.522 1.984 -0.454 C1 J1A 1 J1A N1 N1 N 0 1 Y N N 22.682 5.295 5.271 -4.222 -1.583 -0.100 N1 J1A 2 J1A O1 O1 O 0 1 N N N 20.962 5.696 3.864 -3.901 0.711 -0.697 O1 J1A 3 J1A S1 S1 S 0 1 N N N 18.316 4.201 2.415 -2.280 3.325 -1.265 S1 J1A 4 J1A C2 C2 C 0 1 N N S 21.721 4.929 1.776 -5.608 1.768 0.618 C2 J1A 5 J1A N2 N2 N 0 1 Y N N 23.374 5.470 7.397 -2.686 -3.026 0.467 N2 J1A 6 J1A O2 O2 O 0 1 N N N 22.195 5.436 0.582 -6.891 2.143 0.113 O2 J1A 7 J1A C3 C3 C 0 1 N N R 22.924 4.870 2.781 -5.562 0.246 0.902 C3 J1A 8 J1A N3 N3 N 0 1 N N N 23.333 3.254 9.281 -3.166 -6.062 0.495 N3 J1A 9 J1A O3 O3 O 0 1 N N N 24.123 5.352 2.280 -6.880 -0.286 1.044 O3 J1A 10 J1A C4 C4 C 0 1 N N R 22.372 5.740 3.959 -4.878 -0.303 -0.376 C4 J1A 11 J1A N4 N4 N 0 1 Y N N 22.401 1.892 7.519 -5.336 -5.474 -0.221 N4 J1A 12 J1A O4 O4 O 0 1 N N N 11.071 -1.191 9.570 4.145 -3.114 0.672 O4 J1A 13 J1A C5 C5 C 0 1 Y N N 23.202 6.110 6.258 -2.936 -1.758 0.314 C5 J1A 14 J1A N5 N5 N 0 1 Y N N 22.005 2.881 5.299 -5.991 -3.283 -0.555 N5 J1A 15 J1A C6 C6 C 0 1 Y N N 22.939 4.199 7.165 -3.793 -3.744 0.161 C6 J1A 16 J1A N6 N6 N 0 1 N N N 15.140 3.743 5.812 1.549 5.246 0.246 N6 J1A 17 J1A C7 C7 C 0 1 Y N N 22.883 3.098 8.016 -4.110 -5.113 0.143 C7 J1A 18 J1A C8 C8 C 0 1 Y N N 21.996 1.878 6.210 -6.242 -4.575 -0.558 C8 J1A 19 J1A N8 N8 N 0 1 N N N 7.557 0.937 10.051 7.804 -2.345 -0.697 N8 J1A 20 J1A C9 C9 C 0 1 Y N N 22.492 4.032 5.830 -4.793 -2.827 -0.206 C9 J1A 21 J1A N9 N9 N 0 1 N N N 6.852 -0.758 11.498 8.051 -4.567 -1.251 N9 J1A 22 J1A C10 C10 C 0 1 N N N 19.200 5.758 2.158 -3.479 2.983 0.053 C10 J1A 23 J1A N10 N10 N 0 1 N N N 9.023 -0.982 10.518 6.044 -3.843 -0.267 N10 J1A 24 J1A C11 C11 C 0 1 N N N 17.063 4.525 3.732 -1.145 4.508 -0.487 C11 J1A 25 J1A N11 N11 N 0 1 Y N N 10.766 1.271 8.145 5.121 -0.489 0.798 N11 J1A 26 J1A C12 C12 C 0 1 N N N 15.705 3.959 3.303 -0.401 3.822 0.663 C12 J1A 27 J1A N12 N12 N 0 1 Y N N 8.254 2.647 8.587 7.644 -0.073 -0.170 N12 J1A 28 J1A C13 C13 C 0 1 N N N 14.687 4.159 4.445 0.598 4.806 1.276 C13 J1A 29 J1A C14 C14 C 0 1 N N N 16.538 4.146 6.143 0.862 5.949 -0.845 C14 J1A 30 J1A C15 C15 C 0 1 N N N 17.540 3.858 5.033 -0.129 4.998 -1.522 C15 J1A 31 J1A C16 C16 C 0 1 N N N 14.857 2.325 6.151 2.330 4.113 -0.267 C16 J1A 32 J1A C18 C18 C 0 1 N N N 11.359 3.213 6.613 4.873 1.873 1.380 C18 J1A 33 J1A C19 C19 C 0 1 N N N 7.833 -0.255 10.669 7.293 -3.551 -0.729 C19 J1A 34 J1A C20 C20 C 0 1 N N N 10.072 -0.512 9.663 5.262 -2.871 0.256 C20 J1A 35 J1A C21 C21 C 0 1 Y N N 10.439 2.471 7.564 5.657 0.715 0.818 C21 J1A 36 J1A C22 C22 C 0 1 Y N N 9.196 3.124 7.784 6.941 0.926 0.326 C22 J1A 37 J1A C25 C25 C 0 1 Y N N 8.555 1.428 9.214 7.119 -1.299 -0.199 C25 J1A 38 J1A C26 C26 C 0 1 Y N N 9.796 0.761 8.985 5.814 -1.506 0.303 C26 J1A 39 J1A C27 C27 C 0 1 N N N 13.591 2.344 7.030 3.222 3.562 0.848 C27 J1A 40 J1A N28 N28 N 0 1 N N N 12.452 2.425 6.077 4.003 2.429 0.335 N28 J1A 41 J1A H1 H1 H 0 1 N N N 20.878 6.879 2.092 -4.976 2.356 -1.372 H1 J1A 42 J1A H2 H2 H 0 1 N N N 21.250 3.964 1.536 -5.372 2.332 1.520 H2 J1A 43 J1A HO2 HO2 H 0 1 N N N 22.810 4.822 0.198 -7.612 2.027 0.746 HO2 J1A 44 J1A H3 H3 H 0 1 N N N 23.202 3.841 3.054 -4.961 0.034 1.787 H3 J1A 45 J1A HN3 HN3 H 0 1 N N N 23.260 2.385 9.771 -3.397 -7.004 0.478 HN3 J1A 46 J1A HN3A HN3A H 0 0 N N N 24.289 3.545 9.261 -2.275 -5.786 0.758 HN3A J1A 47 J1A HO3 HO3 H 0 1 N N N 24.796 5.282 2.946 -7.381 0.095 1.779 HO3 J1A 48 J1A H4 H4 H 0 1 N N N 22.840 6.729 3.845 -5.603 -0.407 -1.184 H4 J1A 49 J1A H5 H5 H 0 1 N N N 23.440 7.153 6.113 -2.228 -0.961 0.489 H5 J1A 50 J1A H8 H8 H 0 1 N N N 21.615 0.932 5.853 -7.227 -4.913 -0.848 H8 J1A 51 J1A HN9 HN9 H 0 1 N N N 5.996 -0.256 11.621 8.943 -4.385 -1.586 HN9 J1A 52 J1A HN9A HN9A H 0 0 N N N 6.997 -1.624 11.976 7.695 -5.469 -1.286 HN9A J1A 53 J1A H10 H10 H 0 1 N N N 18.697 6.500 2.796 -3.974 3.909 0.343 H10 J1A 54 J1A H10A H10A H 0 0 N N N 19.106 5.986 1.086 -2.961 2.562 0.915 H10A J1A 55 J1A HN10 HN10 H 0 0 N N N 9.141 -1.842 11.015 5.714 -4.754 -0.314 HN10 J1A 56 J1A H11 H11 H 0 1 N N N 16.950 5.607 3.895 -1.711 5.356 -0.101 H11 J1A 57 J1A H12 H12 H 0 1 N N N 15.355 4.484 2.402 -1.116 3.508 1.423 H12 J1A 58 J1A H12A H12A H 0 0 N N N 15.806 2.886 3.084 0.133 2.951 0.282 H12A J1A 59 J1A H13 H13 H 0 1 N N N 13.797 3.561 4.199 1.140 4.317 2.085 H13 J1A 60 J1A H13A H13A H 0 0 N N N 14.452 5.233 4.490 0.062 5.671 1.668 H13A J1A 61 J1A H14 H14 H 0 1 N N N 16.544 5.229 6.335 0.325 6.807 -0.443 H14 J1A 62 J1A H14A H14A H 0 0 N N N 16.851 3.588 7.038 1.595 6.288 -1.577 H14A J1A 63 J1A H15 H15 H 0 1 N N N 17.619 2.771 4.882 0.409 4.146 -1.936 H15 J1A 64 J1A H15A H15A H 0 0 N N N 18.525 4.261 5.313 -0.650 5.525 -2.322 H15A J1A 65 J1A H16 H16 H 0 1 N N N 14.687 1.734 5.239 1.653 3.331 -0.611 H16 J1A 66 J1A H16A H16A H 0 0 N N N 15.702 1.880 6.697 2.952 4.447 -1.098 H16A J1A 67 J1A H18 H18 H 0 1 N N N 11.796 4.059 7.164 4.263 1.527 2.215 H18 J1A 68 J1A H18A H18A H 0 0 N N N 10.751 3.561 5.765 5.561 2.643 1.728 H18A J1A 69 J1A H22 H22 H 0 1 N N N 9.009 4.056 7.271 7.366 1.918 0.349 H22 J1A 70 J1A H27 H27 H 0 1 N N N 13.525 1.433 7.643 3.898 4.344 1.192 H27 J1A 71 J1A H27A H27A H 0 0 N N N 13.597 3.210 7.708 2.600 3.228 1.679 H27A J1A 72 J1A HN28 HN28 H 0 0 N N N 12.121 1.500 5.893 4.540 2.697 -0.477 HN28 J1A 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 J1A C2 C1 SING N N 1 J1A C10 C1 SING N N 2 J1A C1 O1 SING N N 3 J1A C1 H1 SING N N 4 J1A C4 N1 SING N N 5 J1A N1 C9 SING Y N 6 J1A N1 C5 SING Y N 7 J1A O1 C4 SING N N 8 J1A C10 S1 SING N N 9 J1A S1 C11 SING N N 10 J1A O2 C2 SING N N 11 J1A C2 C3 SING N N 12 J1A C2 H2 SING N N 13 J1A C5 N2 DOUB Y N 14 J1A C6 N2 SING Y N 15 J1A O2 HO2 SING N N 16 J1A O3 C3 SING N N 17 J1A C3 C4 SING N N 18 J1A C3 H3 SING N N 19 J1A C7 N3 SING N N 20 J1A N3 HN3 SING N N 21 J1A N3 HN3A SING N N 22 J1A O3 HO3 SING N N 23 J1A C4 H4 SING N N 24 J1A C8 N4 DOUB Y N 25 J1A N4 C7 SING Y N 26 J1A O4 C20 DOUB N N 27 J1A C5 H5 SING N N 28 J1A N5 C9 DOUB Y N 29 J1A N5 C8 SING Y N 30 J1A C9 C6 SING Y N 31 J1A C6 C7 DOUB Y N 32 J1A C13 N6 SING N N 33 J1A N6 C14 SING N N 34 J1A N6 C16 SING N N 35 J1A C8 H8 SING N N 36 J1A C25 N8 SING N N 37 J1A N8 C19 DOUB N N 38 J1A C19 N9 SING N N 39 J1A N9 HN9 SING N N 40 J1A N9 HN9A SING N N 41 J1A C10 H10 SING N N 42 J1A C10 H10A SING N N 43 J1A C20 N10 SING N N 44 J1A N10 C19 SING N N 45 J1A N10 HN10 SING N N 46 J1A C12 C11 SING N N 47 J1A C11 C15 SING N N 48 J1A C11 H11 SING N N 49 J1A C21 N11 DOUB Y N 50 J1A N11 C26 SING Y N 51 J1A C12 C13 SING N N 52 J1A C12 H12 SING N N 53 J1A C12 H12A SING N N 54 J1A C22 N12 DOUB Y N 55 J1A N12 C25 SING Y N 56 J1A C13 H13 SING N N 57 J1A C13 H13A SING N N 58 J1A C15 C14 SING N N 59 J1A C14 H14 SING N N 60 J1A C14 H14A SING N N 61 J1A C15 H15 SING N N 62 J1A C15 H15A SING N N 63 J1A C16 C27 SING N N 64 J1A C16 H16 SING N N 65 J1A C16 H16A SING N N 66 J1A N28 C18 SING N N 67 J1A C18 C21 SING N N 68 J1A C18 H18 SING N N 69 J1A C18 H18A SING N N 70 J1A C26 C20 SING N N 71 J1A C21 C22 SING Y N 72 J1A C22 H22 SING N N 73 J1A C26 C25 DOUB Y N 74 J1A N28 C27 SING N N 75 J1A C27 H27 SING N N 76 J1A C27 H27A SING N N 77 J1A N28 HN28 SING N N 78 # 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 J1A SMILES ACDLabs 12.01 "O=C2NC(=Nc1ncc(nc12)CNCCN6CCC(SCC5OC(n4cnc3c(ncnc34)N)C(O)C5O)CC6)N" J1A InChI InChI 1.03 "InChI=1S/C24H32N12O4S/c25-19-15-21(30-10-29-19)36(11-31-15)23-18(38)17(37)14(40-23)9-41-13-1-4-35(5-2-13)6-3-27-7-12-8-28-20-16(32-12)22(39)34-24(26)33-20/h8,10-11,13-14,17-18,23,27,37-38H,1-7,9H2,(H2,25,29,30)(H3,26,28,33,34,39)/t14-,17-,18-,23-/m1/s1" J1A InChIKey InChI 1.03 KWIHONXLDHOYOZ-YMYXXHFHSA-N J1A SMILES_CANONICAL CACTVS 3.370 "NC1=Nc2ncc(CNCCN3CCC(CC3)SC[C@H]4O[C@H]([C@H](O)[C@@H]4O)n5cnc6c(N)ncnc56)nc2C(=O)N1" J1A SMILES CACTVS 3.370 "NC1=Nc2ncc(CNCCN3CCC(CC3)SC[CH]4O[CH]([CH](O)[CH]4O)n5cnc6c(N)ncnc56)nc2C(=O)N1" J1A SMILES_CANONICAL "OpenEye OEToolkits" 1.7.2 "c1c(nc2c(n1)N=C(NC2=O)N)CNCCN3CCC(CC3)SC[C@@H]4[C@H]([C@H]([C@@H](O4)n5cnc6c5ncnc6N)O)O" J1A SMILES "OpenEye OEToolkits" 1.7.2 "c1c(nc2c(n1)N=C(NC2=O)N)CNCCN3CCC(CC3)SCC4C(C(C(O4)n5cnc6c5ncnc6N)O)O" # 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 J1A "SYSTEMATIC NAME" ACDLabs 12.01 "5'-S-[1-(2-{[(2-amino-4-oxo-3,4-dihydropteridin-6-yl)methyl]amino}ethyl)piperidin-4-yl]-5'-thioadenosine" J1A "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-3H-pteridin-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 J1A "Create component" 2011-11-11 RCSB #