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 #