data_765 # _chem_comp.id 765 _chem_comp.name "5'-{1-[(3S)-3-amino-3-carboxypropyl]aziridin-1-ium-1-yl}-5'-deoxyadenosine" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C16 H24 N7 O5" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 1 _chem_comp.pdbx_initial_date 2016-03-16 _chem_comp.pdbx_modified_date 2017-03-10 _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 394.406 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 765 _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 5ISH _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site EBI # 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 765 C1 CG C 0 1 N N N 52.724 35.089 133.261 2.957 -0.209 1.155 C1 765 1 765 C2 CB C 0 1 N N N 52.174 35.521 134.623 3.716 0.530 0.051 C2 765 2 765 C3 CA C 0 1 N N S 53.172 35.975 135.668 3.840 2.010 0.419 C3 765 3 765 N1 N N 0 1 N N N 54.205 36.827 135.087 2.504 2.621 0.448 N1 765 4 765 C4 C C 0 1 N N N 53.723 34.745 136.242 4.692 2.713 -0.606 C4 765 5 765 O1 O O 0 1 N N N 54.902 34.405 135.965 4.171 3.360 -1.483 O1 765 6 765 C5 C5* C 0 1 N N N 51.552 35.505 130.987 2.234 -2.047 -0.353 C5 765 7 765 C6 C4* C 0 1 N N R 50.785 36.685 131.316 0.757 -2.274 -0.025 C6 765 8 765 C7 C3* C 0 1 N N S 49.285 36.503 131.195 -0.013 -2.713 -1.291 C7 765 9 765 O2 O3* O 0 1 N N N 48.697 37.003 132.345 -0.172 -4.133 -1.312 O2 765 10 765 C8 C2* C 0 1 N N R 48.869 37.242 130.043 -1.385 -2.016 -1.156 C8 765 11 765 O3 O2* O 0 1 N N N 47.604 37.858 130.282 -2.434 -2.984 -1.090 O3 765 12 765 C9 C1* C 0 1 N N R 49.884 38.206 129.846 -1.282 -1.238 0.175 C9 765 13 765 O4 O4* O 0 1 N N N 51.109 37.636 130.382 0.135 -1.035 0.377 O4 765 14 765 N2 N9 N 0 1 Y N N 50.067 38.623 128.457 -1.973 0.049 0.068 N2 765 15 765 C10 C4 C 0 1 Y N N 50.261 39.916 128.130 -3.312 0.270 0.266 C10 765 16 765 C11 C5 C 0 1 Y N N 50.429 39.943 126.748 -3.513 1.645 0.057 C11 765 17 765 N3 N7 N 0 1 Y N N 50.337 38.675 126.305 -2.308 2.182 -0.252 N3 765 18 765 C12 C8 C 0 1 Y N N 50.129 37.872 127.358 -1.402 1.248 -0.240 C12 765 19 765 N4 N3 N 0 1 Y N N 50.310 41.075 128.809 -4.352 -0.493 0.585 N4 765 20 765 C13 C2 C 0 1 Y N N 50.513 42.238 128.161 -5.555 0.029 0.705 C13 765 21 765 N5 N1 N 0 1 Y N N 50.675 42.285 126.832 -5.793 1.314 0.518 N5 765 22 765 C14 C6 C 0 1 Y N N 50.637 41.157 126.101 -4.815 2.155 0.197 C14 765 23 765 N6 N6 N 0 1 N N N 50.797 41.182 124.705 -5.073 3.501 0.003 N6 765 24 765 N7 N44 N 1 1 N N N 51.810 34.665 132.161 2.951 -1.649 0.867 N7 765 25 765 C15 C45 C 0 1 N N N 51.780 33.259 131.915 4.164 -2.404 1.207 C15 765 26 765 C16 C48 C 0 1 N N N 50.689 33.923 132.557 2.875 -2.562 2.015 C16 765 27 765 O5 OXT O 0 1 N N N 53.045 34.051 136.992 6.030 2.620 -0.544 O5 765 28 765 H1 HG3 H 0 1 N N N 53.398 34.241 133.451 3.446 -0.032 2.113 H1 765 29 765 H2 HG2 H 0 1 N N N 53.304 35.940 132.874 1.931 0.158 1.199 H2 765 30 765 H3 HB2 H 0 1 N N N 51.478 36.355 134.448 4.711 0.098 -0.057 H3 765 31 765 H4 HB3 H 0 1 N N N 51.624 34.666 135.042 3.173 0.433 -0.890 H4 765 32 765 H5 HA H 0 1 N N N 52.635 36.533 136.449 4.303 2.102 1.402 H5 765 33 765 H6 H2 H 0 1 N N N 54.846 37.109 135.801 2.054 2.548 -0.452 H6 765 34 765 H7 H H 0 1 N N N 54.697 36.319 134.379 1.934 2.210 1.172 H7 765 35 765 H9 H5*1 H 0 1 N N N 50.993 34.915 130.246 2.666 -2.968 -0.743 H9 765 36 765 H10 H5*2 H 0 1 N N N 52.515 35.817 130.557 2.323 -1.258 -1.100 H10 765 37 765 H11 H4*1 H 0 1 N N N 51.028 37.024 132.334 0.654 -3.023 0.760 H11 765 38 765 H12 H3*1 H 0 1 N N N 49.059 35.434 131.067 0.504 -2.374 -2.189 H12 765 39 765 H13 H3*2 H 0 1 N N N 48.987 36.498 133.095 -0.650 -4.463 -2.086 H13 765 40 765 H14 H2*1 H 0 1 N N N 48.804 36.574 129.171 -1.549 -1.332 -1.988 H14 765 41 765 H15 H2*2 H 0 1 N N N 46.944 37.187 130.410 -2.505 -3.542 -1.877 H15 765 42 765 H16 H1*1 H 0 1 N N N 49.637 39.100 130.438 -1.699 -1.827 0.992 H16 765 43 765 H17 H81 H 0 1 N N N 50.029 36.797 127.322 -0.353 1.399 -0.451 H17 765 44 765 H18 H21 H 0 1 N N N 50.546 43.157 128.728 -6.379 -0.619 0.966 H18 765 45 765 H19 H61 H 0 1 N N N 50.932 42.125 124.401 -4.351 4.104 -0.233 H19 765 46 765 H20 H62 H 0 1 N N N 51.593 40.633 124.451 -5.976 3.840 0.102 H20 765 47 765 H21 H451 H 0 1 N N N 51.670 32.879 130.889 4.451 -3.223 0.548 H21 765 48 765 H22 H452 H 0 1 N N N 52.431 32.583 132.488 4.986 -1.858 1.668 H22 765 49 765 H23 H482 H 0 1 N N N 49.734 34.047 132.026 2.845 -2.119 3.011 H23 765 50 765 H24 H481 H 0 1 N N N 50.495 33.751 133.626 2.309 -3.485 1.891 H24 765 51 765 H25 H3 H 0 1 N N N 53.553 33.300 137.274 6.534 3.088 -1.224 H25 765 52 # 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 765 N6 C14 SING N N 1 765 C14 C11 DOUB Y N 2 765 C14 N5 SING Y N 3 765 N3 C11 SING Y N 4 765 N3 C12 DOUB Y N 5 765 C11 C10 SING Y N 6 765 N5 C13 DOUB Y N 7 765 C12 N2 SING Y N 8 765 C10 N2 SING Y N 9 765 C10 N4 DOUB Y N 10 765 C13 N4 SING Y N 11 765 N2 C9 SING N N 12 765 C9 C8 SING N N 13 765 C9 O4 SING N N 14 765 C8 O3 SING N N 15 765 C8 C7 SING N N 16 765 O4 C6 SING N N 17 765 C5 C6 SING N N 18 765 C5 N7 SING N N 19 765 C7 C6 SING N N 20 765 C7 O2 SING N N 21 765 C15 N7 SING N N 22 765 C15 C16 SING N N 23 765 N7 C16 SING N N 24 765 N7 C1 SING N N 25 765 C1 C2 SING N N 26 765 C2 C3 SING N N 27 765 N1 C3 SING N N 28 765 C3 C4 SING N N 29 765 O1 C4 DOUB N N 30 765 C4 O5 SING N N 31 765 C1 H1 SING N N 32 765 C1 H2 SING N N 33 765 C2 H3 SING N N 34 765 C2 H4 SING N N 35 765 C3 H5 SING N N 36 765 N1 H6 SING N N 37 765 N1 H7 SING N N 38 765 C5 H9 SING N N 39 765 C5 H10 SING N N 40 765 C6 H11 SING N N 41 765 C7 H12 SING N N 42 765 O2 H13 SING N N 43 765 C8 H14 SING N N 44 765 O3 H15 SING N N 45 765 C9 H16 SING N N 46 765 C12 H17 SING N N 47 765 C13 H18 SING N N 48 765 N6 H19 SING N N 49 765 N6 H20 SING N N 50 765 C15 H21 SING N N 51 765 C15 H22 SING N N 52 765 C16 H23 SING N N 53 765 C16 H24 SING N N 54 765 O5 H25 SING N N 55 # 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 765 SMILES ACDLabs 12.01 "C(CC(C(O)=O)N)[N+]4(CC1C(O)C(O)C(O1)n3c2ncnc(c2nc3)N)CC4" 765 InChI InChI 1.03 "InChI=1S/C16H23N7O5/c17-8(16(26)27)1-2-23(3-4-23)5-9-11(24)12(25)15(28-9)22-7-21-10-13(18)19-6-20-14(10)22/h6-9,11-12,15,24-25H,1-5,17H2,(H2-,18,19,20,26,27)/p+1/t8-,9+,11+,12+,15+/m0/s1" 765 InChIKey InChI 1.03 RSBBIDHMRYRIDJ-OPYVMVOTSA-O 765 SMILES_CANONICAL CACTVS 3.385 "N[C@@H](CC[N+]1(CC1)C[C@H]2O[C@H]([C@H](O)[C@@H]2O)n3cnc4c(N)ncnc34)C(O)=O" 765 SMILES CACTVS 3.385 "N[CH](CC[N+]1(CC1)C[CH]2O[CH]([CH](O)[CH]2O)n3cnc4c(N)ncnc34)C(O)=O" 765 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.4 "c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)C[N+]4(CC4)CC[C@@H](C(=O)O)N)O)O)N" 765 SMILES "OpenEye OEToolkits" 2.0.4 "c1nc(c2c(n1)n(cn2)C3C(C(C(O3)C[N+]4(CC4)CCC(C(=O)O)N)O)O)N" # 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 765 "SYSTEMATIC NAME" ACDLabs 12.01 "5'-{1-[(3S)-3-amino-3-carboxypropyl]aziridin-1-ium-1-yl}-5'-deoxyadenosine" 765 "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.4 "(2~{S})-4-[1-[[(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methyl]aziridin-1-ium-1-yl]-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 765 "Create component" 2016-03-16 EBI 765 "Initial release" 2017-03-15 RCSB #