data_62X
# 
_chem_comp.id                                    62X 
_chem_comp.name                                  "5'-{[(3S)-3-amino-3-carboxypropyl][3-(dimethylamino)propyl]amino}-5'-deoxyadenosine" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C19 H32 N8 O5" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2016-01-18 
_chem_comp.pdbx_modified_date                    2016-03-25 
_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                        452.508 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     62X 
_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        5HI7 
_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 
62X C4  C1  C 0 1 N N N 12.909 -10.547 -17.461 -4.675 2.906  0.697  C4  62X 1  
62X C5  C2  C 0 1 N N N 12.929 -11.232 -18.812 -3.890 1.594  0.636  C5  62X 2  
62X C6  C3  C 0 1 N N N 12.356 -12.653 -18.852 -3.107 1.528  -0.677 C6  62X 3  
62X C8  C4  C 0 1 N N N 11.429 -12.763 -21.141 -3.261 -0.884 -0.812 C8  62X 4  
62X C10 C5  C 0 1 N N S 10.471 -15.044 -21.911 -3.454 -3.353 -0.485 C10 62X 5  
62X C15 C6  C 0 1 N N N 13.791 -13.349 -20.723 -1.410 0.272  -1.861 C15 62X 6  
62X C21 C7  C 0 1 N N S 15.633 -14.638 -21.872 0.725  1.263  -2.745 C21 62X 7  
62X C24 C8  C 0 1 Y N N 14.387 -12.400 -24.434 2.414  -0.963 0.733  C24 62X 8  
62X C26 C9  C 0 1 Y N N 15.338 -12.366 -26.347 4.477  -0.591 1.288  C26 62X 9  
62X C1  C10 C 0 1 N N N 13.178 -8.695  -16.001 -4.518 3.050  3.109  C1  62X 10 
62X N2  N1  N 0 1 N N N 13.039 -9.109  -17.401 -5.427 2.968  1.957  N2  62X 11 
62X C3  C11 C 0 1 N N N 14.222 -8.668  -18.162 -6.372 4.093  1.951  C3  62X 12 
62X N7  N2  N 0 1 N N N 12.416 -13.274 -20.161 -2.354 0.269  -0.736 N7  62X 13 
62X C9  C12 C 0 1 N N N 10.210 -13.607 -21.434 -2.513 -2.151 -0.393 C9  62X 14 
62X N11 N3  N 0 1 N N N 10.379 -15.099 -23.325 -4.540 -3.202 0.492  N11 62X 15 
62X C12 C13 C 0 1 N N N 9.454  -16.015 -21.294 -2.687 -4.616 -0.191 C12 62X 16 
62X O13 O1  O 0 1 N N N 8.909  -16.892 -22.019 -2.753 -5.123 0.904  O13 62X 17 
62X O14 O2  O 0 1 N N N 9.164  -15.949 -20.061 -1.929 -5.179 -1.146 O14 62X 18 
62X C16 C14 C 0 1 N N R 14.135 -14.555 -21.597 -0.252 1.222  -1.553 C16 62X 19 
62X O17 O3  O 0 1 N N N 13.491 -14.454 -22.858 0.484  0.744  -0.414 O17 62X 20 
62X C18 C15 C 0 1 N N R 14.372 -14.860 -23.892 1.869  1.089  -0.632 C18 62X 21 
62X C19 C16 C 0 1 N N R 15.646 -15.369 -23.215 2.078  0.812  -2.142 C19 62X 22 
62X O20 O4  O 0 1 N N N 15.555 -16.754 -23.017 3.153  1.597  -2.661 O20 62X 23 
62X O22 O5  O 0 1 N N N 16.287 -15.379 -20.867 0.826  2.590  -3.264 O22 62X 24 
62X N23 N4  N 0 1 Y N N 14.666 -13.712 -24.716 2.745  0.236  0.175  N23 62X 25 
62X N25 N5  N 0 1 Y N N 14.776 -11.548 -25.393 3.430  -1.445 1.388  N25 62X 26 
62X C27 C17 C 0 1 Y N N 15.941 -12.107 -27.613 5.796  -0.584 1.772  C27 62X 27 
62X N28 N6  N 0 1 N N N 16.039 -10.857 -28.074 6.273  -1.628 2.544  N28 62X 28 
62X N29 N7  N 0 1 Y N N 16.408 -13.160 -28.325 6.576  0.450  1.470  N29 62X 29 
62X C30 C18 C 0 1 Y N N 16.284 -14.406 -27.814 6.129  1.451  0.734  C30 62X 30 
62X N31 N8  N 0 1 Y N N 15.742 -14.781 -26.648 4.902  1.487  0.259  N31 62X 31 
62X C32 C19 C 0 1 Y N N 15.280 -13.700 -25.950 4.050  0.498  0.508  C32 62X 32 
62X H1  H1  H 0 1 N N N 11.952 -10.804 -16.984 -3.982 3.746  0.645  H1  62X 33 
62X H2  H2  H 0 1 N N N 13.975 -11.281 -19.149 -3.197 1.545  1.475  H2  62X 34 
62X H3  H3  H 0 1 N N N 11.303 -12.611 -18.537 -3.800 1.577  -1.516 H3  62X 35 
62X H4  H4  H 0 1 N N N 12.925 -13.276 -18.147 -2.414 2.369  -0.729 H4  62X 36 
62X H5  H5  H 0 1 N N N 11.961 -12.616 -22.093 -4.109 -0.725 -0.145 H5  62X 37 
62X H6  H6  H 0 1 N N N 11.071 -11.792 -20.767 -3.620 -0.996 -1.836 H6  62X 38 
62X H7  H7  H 0 1 N N N 11.479 -15.342 -21.586 -3.875 -3.409 -1.490 H7  62X 39 
62X H8  H8  H 0 1 N N N 14.493 -13.346 -19.876 -1.023 -0.736 -2.013 H8  62X 40 
62X H9  H9  H 0 1 N N N 13.947 -12.446 -21.332 -1.922 0.604  -2.764 H9  62X 41 
62X H10 H10 H 0 1 N N N 16.057 -13.629 -21.983 0.403  0.573  -3.525 H10 62X 42 
62X H11 H11 H 0 1 N N N 13.899 -12.082 -23.524 1.449  -1.441 0.647  H11 62X 43 
62X H12 H12 H 0 1 N N N 12.296 -9.023  -15.432 -3.904 3.946  3.024  H12 62X 44 
62X H13 H13 H 0 1 N N N 14.082 -9.152  -15.572 -5.101 3.095  4.029  H13 62X 45 
62X H14 H14 H 0 1 N N N 13.261 -7.599  -15.949 -3.876 2.170  3.129  H14 62X 46 
62X H15 H15 H 0 1 N N N 14.307 -7.573  -18.107 -7.077 3.971  1.129  H15 62X 47 
62X H16 H16 H 0 1 N N N 15.125 -9.128  -17.734 -6.915 4.116  2.896  H16 62X 48 
62X H17 H17 H 0 1 N N N 14.117 -8.975  -19.213 -5.824 5.027  1.824  H17 62X 49 
62X H19 H19 H 0 1 N N N 9.629  -13.096 -22.216 -1.661 -2.305 -1.054 H19 62X 50 
62X H20 H20 H 0 1 N N N 9.613  -13.664 -20.512 -2.162 -2.043 0.633  H20 62X 51 
62X H21 H21 H 0 1 N N N 10.549 -16.035 -23.634 -5.211 -3.951 0.407  H21 62X 52 
62X H22 H22 H 0 1 N N N 9.464  -14.815 -23.611 -4.176 -3.148 1.432  H22 62X 53 
62X H24 H24 H 0 1 N N N 8.529  -16.623 -19.848 -1.455 -5.988 -0.910 H24 62X 54 
62X H25 H25 H 0 1 N N N 13.817 -15.471 -21.078 -0.636 2.223  -1.355 H25 62X 55 
62X H26 H26 H 0 1 N N N 13.930 -15.667 -24.494 2.042  2.141  -0.407 H26 62X 56 
62X H27 H27 H 0 1 N N N 16.533 -15.085 -23.800 2.250  -0.249 -2.323 H27 62X 57 
62X H28 H28 H 0 1 N N N 16.347 -17.067 -22.597 3.323  1.458  -3.603 H28 62X 58 
62X H29 H29 H 0 1 N N N 16.260 -14.897 -20.049 1.428  2.674  -4.016 H29 62X 59 
62X H30 H30 H 0 1 N N N 16.486 -10.865 -28.968 5.694  -2.377 2.757  H30 62X 60 
62X H31 H31 H 0 1 N N N 15.125 -10.462 -28.163 7.185  -1.612 2.872  H31 62X 61 
62X H32 H32 H 0 1 N N N 16.674 -15.205 -28.428 6.796  2.271  0.513  H32 62X 62 
62X H33 H33 H 0 1 N N N 13.737 -10.970 -16.873 -5.368 2.954  -0.142 H33 62X 63 
62X H34 H34 H 0 1 N N N 12.347 -10.614 -19.511 -4.583 0.753  0.688  H34 62X 64 
# 
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 
62X N29 C30 DOUB Y N 1  
62X N29 C27 SING Y N 2  
62X N28 C27 SING N N 3  
62X C30 N31 SING Y N 4  
62X C27 C26 DOUB Y N 5  
62X N31 C32 DOUB Y N 6  
62X C26 C32 SING Y N 7  
62X C26 N25 SING Y N 8  
62X C32 N23 SING Y N 9  
62X N25 C24 DOUB Y N 10 
62X N23 C24 SING Y N 11 
62X N23 C18 SING N N 12 
62X C18 C19 SING N N 13 
62X C18 O17 SING N N 14 
62X N11 C10 SING N N 15 
62X C19 O20 SING N N 16 
62X C19 C21 SING N N 17 
62X O17 C16 SING N N 18 
62X O13 C12 DOUB N N 19 
62X C10 C9  SING N N 20 
62X C10 C12 SING N N 21 
62X C21 C16 SING N N 22 
62X C21 O22 SING N N 23 
62X C16 C15 SING N N 24 
62X C9  C8  SING N N 25 
62X C12 O14 SING N N 26 
62X C8  N7  SING N N 27 
62X C15 N7  SING N N 28 
62X N7  C6  SING N N 29 
62X C6  C5  SING N N 30 
62X C5  C4  SING N N 31 
62X C3  N2  SING N N 32 
62X C4  N2  SING N N 33 
62X N2  C1  SING N N 34 
62X C4  H1  SING N N 35 
62X C5  H2  SING N N 36 
62X C6  H3  SING N N 37 
62X C6  H4  SING N N 38 
62X C8  H5  SING N N 39 
62X C8  H6  SING N N 40 
62X C10 H7  SING N N 41 
62X C15 H8  SING N N 42 
62X C15 H9  SING N N 43 
62X C21 H10 SING N N 44 
62X C24 H11 SING N N 45 
62X C1  H12 SING N N 46 
62X C1  H13 SING N N 47 
62X C1  H14 SING N N 48 
62X C3  H15 SING N N 49 
62X C3  H16 SING N N 50 
62X C3  H17 SING N N 51 
62X C9  H19 SING N N 52 
62X C9  H20 SING N N 53 
62X N11 H21 SING N N 54 
62X N11 H22 SING N N 55 
62X O14 H24 SING N N 56 
62X C16 H25 SING N N 57 
62X C18 H26 SING N N 58 
62X C19 H27 SING N N 59 
62X O20 H28 SING N N 60 
62X O22 H29 SING N N 61 
62X N28 H30 SING N N 62 
62X N28 H31 SING N N 63 
62X C30 H32 SING N N 64 
62X C4  H33 SING N N 65 
62X C5  H34 SING N N 66 
# 
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 
62X SMILES           ACDLabs              12.01 "C(N(C)C)CCN(CCC(C(O)=O)N)CC1C(O)C(C(O1)n2cnc3c2ncnc3N)O"                                                                                                                                                     
62X InChI            InChI                1.03  "InChI=1S/C19H32N8O5/c1-25(2)5-3-6-26(7-4-11(20)19(30)31)8-12-14(28)15(29)18(32-12)27-10-24-13-16(21)22-9-23-17(13)27/h9-12,14-15,18,28-29H,3-8,20H2,1-2H3,(H,30,31)(H2,21,22,23)/t11-,12+,14+,15+,18+/m0/s1" 
62X InChIKey         InChI                1.03  FYXRZDCUJHGULY-URQYDQELSA-N                                                                                                                                                                                   
62X SMILES_CANONICAL CACTVS               3.385 "CN(C)CCCN(CC[C@H](N)C(O)=O)C[C@H]1O[C@H]([C@H](O)[C@@H]1O)n2cnc3c(N)ncnc23"                                                                                                                                  
62X SMILES           CACTVS               3.385 "CN(C)CCCN(CC[CH](N)C(O)=O)C[CH]1O[CH]([CH](O)[CH]1O)n2cnc3c(N)ncnc23"                                                                                                                                        
62X SMILES_CANONICAL "OpenEye OEToolkits" 2.0.4 "CN(C)CCCN(CC[C@@H](C(=O)O)N)C[C@@H]1[C@H]([C@H]([C@@H](O1)n2cnc3c2ncnc3N)O)O"                                                                                                                                
62X SMILES           "OpenEye OEToolkits" 2.0.4 "CN(C)CCCN(CCC(C(=O)O)N)CC1C(C(C(O1)n2cnc3c2ncnc3N)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 
62X "SYSTEMATIC NAME" ACDLabs              12.01 "5'-{[(3S)-3-amino-3-carboxypropyl][3-(dimethylamino)propyl]amino}-5'-deoxyadenosine"                                                                    
62X "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.4 "(2~{S})-4-[[(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methyl-[3-(dimethylamino)propyl]amino]-2-azanyl-butanoic acid" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
62X "Create component" 2016-01-18 RCSB 
62X "Initial release"  2016-03-30 RCSB 
# 
