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 
# 
