data_7DT # _chem_comp.id 7DT _chem_comp.name "7-deazaadenosine-5'-triphosphate" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C11 H17 N4 O13 P3" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2015-12-07 _chem_comp.pdbx_modified_date 2016-06-10 _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 506.193 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 7DT _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 5EXW _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 7DT O3G O1 O 0 1 N N N 20.648 0.821 5.390 5.187 3.426 -0.412 O3G 7DT 1 7DT PG P1 P 0 1 N N N 19.893 1.453 4.211 5.862 2.351 0.577 PG 7DT 2 7DT O2G O2 O 0 1 N N N 20.816 2.315 3.409 7.168 1.925 0.026 O2G 7DT 3 7DT O1G O3 O 0 1 N N N 18.547 1.991 4.551 6.083 3.019 2.025 O1G 7DT 4 7DT O3B O4 O 0 1 N N N 19.550 0.197 3.232 4.897 1.070 0.719 O3B 7DT 5 7DT PB P2 P 0 1 N N N 20.569 -0.615 2.436 4.614 -0.224 -0.196 PB 7DT 6 7DT O2B O5 O 0 1 N N N 20.408 -0.519 0.932 4.586 0.176 -1.621 O2B 7DT 7 7DT O1B O6 O 0 1 N N N 21.992 -0.466 3.000 5.781 -1.309 0.034 O1B 7DT 8 7DT O3A O7 O 0 1 N N N 20.136 -2.112 2.861 3.195 -0.868 0.209 O3A 7DT 9 7DT PA P3 P 0 1 N N N 19.095 -3.137 2.255 2.214 -1.938 -0.487 PA 7DT 10 7DT O1A O8 O 0 1 N N N 19.842 -4.278 1.636 2.760 -3.427 -0.211 O1A 7DT 11 7DT O2A O9 O 0 1 N N N 18.102 -2.476 1.364 2.169 -1.691 -1.945 O2A 7DT 12 7DT "O5'" O10 O 0 1 N N N 18.347 -3.649 3.539 0.733 -1.787 0.128 "O5'" 7DT 13 7DT "C5'" C1 C 0 1 N N N 19.018 -4.375 4.603 -0.390 -2.525 -0.356 "C5'" 7DT 14 7DT "C4'" C2 C 0 1 N N R 18.015 -4.819 5.643 -1.636 -2.144 0.445 "C4'" 7DT 15 7DT "O4'" O11 O 0 1 N N N 17.156 -5.725 4.942 -2.038 -0.792 0.136 "O4'" 7DT 16 7DT "C1'" C3 C 0 1 N N R 16.964 -6.831 5.794 -3.427 -0.710 0.524 "C1'" 7DT 17 7DT N9 N1 N 0 1 Y N N 16.554 -8.041 5.041 -4.084 0.405 -0.163 N9 7DT 18 7DT C8 C4 C 0 1 Y N N 17.163 -8.627 3.985 -3.665 0.955 -1.347 C8 7DT 19 7DT C20 C5 C 0 1 Y N N 16.426 -9.730 3.623 -4.491 1.953 -1.703 C20 7DT 20 7DT C5 C6 C 0 1 Y N N 15.329 -9.815 4.438 -5.515 2.045 -0.664 C5 7DT 21 7DT C6 C7 C 0 1 Y N N 14.256 -10.721 4.521 -6.637 2.857 -0.443 C6 7DT 22 7DT N6 N2 N 0 1 N N N 14.184 -11.781 3.648 -6.980 3.852 -1.341 N6 7DT 23 7DT N1 N3 N 0 1 Y N N 13.357 -10.524 5.440 -7.363 2.646 0.651 N1 7DT 24 7DT C2 C8 C 0 1 Y N N 13.410 -9.485 6.303 -7.039 1.697 1.511 C2 7DT 25 7DT N3 N4 N 0 1 Y N N 14.448 -8.610 6.218 -5.996 0.913 1.345 N3 7DT 26 7DT C4 C9 C 0 1 Y N N 15.415 -8.757 5.312 -5.208 1.046 0.280 C4 7DT 27 7DT "C2'" C10 C 0 1 N N R 18.374 -7.092 6.419 -4.042 -2.055 0.076 "C2'" 7DT 28 7DT "O2'" O12 O 0 1 N N N 18.326 -7.824 7.623 -5.004 -2.507 1.030 "O2'" 7DT 29 7DT "C3'" C11 C 0 1 N N S 18.726 -5.612 6.755 -2.836 -3.019 0.023 "C3'" 7DT 30 7DT "O3'" O13 O 0 1 N N N 18.183 -5.227 7.951 -3.017 -4.098 0.943 "O3'" 7DT 31 7DT H1 H1 H 0 1 N N N 21.555 1.105 5.375 4.326 3.749 -0.113 H1 7DT 32 7DT H2 H2 H 0 1 N N N 18.454 2.864 4.188 6.656 3.798 2.016 H2 7DT 33 7DT H3 H3 H 0 1 N N N 22.603 -0.327 2.286 5.858 -1.617 0.948 H3 7DT 34 7DT H4 H4 H 0 1 N N N 19.550 -4.400 0.740 2.816 -3.658 0.727 H4 7DT 35 7DT H5 H5 H 0 1 N N N 19.519 -5.258 4.181 -0.550 -2.293 -1.409 H5 7DT 36 7DT H6 H6 H 0 1 N N N 19.765 -3.720 5.075 -0.199 -3.593 -0.245 H6 7DT 37 7DT H7 H7 H 0 1 N N N 17.469 -3.961 6.062 -1.446 -2.250 1.513 H7 7DT 38 7DT H8 H8 H 0 1 N N N 16.243 -6.609 6.594 -3.513 -0.595 1.604 H8 7DT 39 7DT H9 H9 H 0 1 N N N 18.071 -8.287 3.509 -2.801 0.634 -1.910 H9 7DT 40 7DT H10 H10 H 0 1 N N N 16.672 -10.417 2.827 -4.413 2.569 -2.586 H10 7DT 41 7DT H11 H11 H 0 1 N N N 13.368 -12.323 3.848 -6.442 3.995 -2.135 H11 7DT 42 7DT H12 H12 H 0 1 N N N 14.134 -11.438 2.710 -7.759 4.406 -1.176 H12 7DT 43 7DT H13 H13 H 0 1 N N N 12.640 -9.352 7.049 -7.656 1.560 2.387 H13 7DT 44 7DT H14 H14 H 0 1 N N N 19.069 -7.509 5.675 -4.497 -1.957 -0.910 H14 7DT 45 7DT H15 H15 H 0 1 N N N 19.208 -7.950 7.953 -5.422 -3.348 0.799 H15 7DT 46 7DT H16 H16 H 0 1 N N N 19.814 -5.458 6.703 -2.695 -3.399 -0.989 H16 7DT 47 7DT H17 H17 H 0 1 N N N 18.604 -5.702 8.658 -3.759 -4.680 0.726 H17 7DT 48 # 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 7DT O2B PB DOUB N N 1 7DT O2A PA DOUB N N 2 7DT O1A PA SING N N 3 7DT PA O3A SING N N 4 7DT PA "O5'" SING N N 5 7DT PB O3A SING N N 6 7DT PB O1B SING N N 7 7DT PB O3B SING N N 8 7DT O3B PG SING N N 9 7DT O2G PG DOUB N N 10 7DT "O5'" "C5'" SING N N 11 7DT C20 C8 DOUB Y N 12 7DT C20 C5 SING Y N 13 7DT N6 C6 SING N N 14 7DT C8 N9 SING Y N 15 7DT PG O1G SING N N 16 7DT PG O3G SING N N 17 7DT C5 C6 DOUB Y N 18 7DT C5 C4 SING Y N 19 7DT C6 N1 SING Y N 20 7DT "C5'" "C4'" SING N N 21 7DT "O4'" "C4'" SING N N 22 7DT "O4'" "C1'" SING N N 23 7DT N9 C4 SING Y N 24 7DT N9 "C1'" SING N N 25 7DT C4 N3 DOUB Y N 26 7DT N1 C2 DOUB Y N 27 7DT "C4'" "C3'" SING N N 28 7DT "C1'" "C2'" SING N N 29 7DT N3 C2 SING Y N 30 7DT "C2'" "C3'" SING N N 31 7DT "C2'" "O2'" SING N N 32 7DT "C3'" "O3'" SING N N 33 7DT O3G H1 SING N N 34 7DT O1G H2 SING N N 35 7DT O1B H3 SING N N 36 7DT O1A H4 SING N N 37 7DT "C5'" H5 SING N N 38 7DT "C5'" H6 SING N N 39 7DT "C4'" H7 SING N N 40 7DT "C1'" H8 SING N N 41 7DT C8 H9 SING N N 42 7DT C20 H10 SING N N 43 7DT N6 H11 SING N N 44 7DT N6 H12 SING N N 45 7DT C2 H13 SING N N 46 7DT "C2'" H14 SING N N 47 7DT "O2'" H15 SING N N 48 7DT "C3'" H16 SING N N 49 7DT "O3'" H17 SING N N 50 # 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 7DT InChI InChI 1.03 "InChI=1S/C11H17N4O13P3/c12-9-5-1-2-15(10(5)14-4-13-9)11-8(17)7(16)6(26-11)3-25-30(21,22)28-31(23,24)27-29(18,19)20/h1-2,4,6-8,11,16-17H,3H2,(H,21,22)(H,23,24)(H2,12,13,14)(H2,18,19,20)/t6-,7-,8-,11-/m1/s1" 7DT InChIKey InChI 1.03 GVVRDIINMFAFEO-KCGFPETGSA-N 7DT SMILES_CANONICAL CACTVS 3.385 "Nc1ncnc2n(ccc12)[C@@H]3O[C@H](CO[P](O)(=O)O[P](O)(=O)O[P](O)(O)=O)[C@@H](O)[C@H]3O" 7DT SMILES CACTVS 3.385 "Nc1ncnc2n(ccc12)[CH]3O[CH](CO[P](O)(=O)O[P](O)(=O)O[P](O)(O)=O)[CH](O)[CH]3O" 7DT SMILES_CANONICAL "OpenEye OEToolkits" 2.0.4 "c1cn(c2c1c(ncn2)N)[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O)O" 7DT SMILES "OpenEye OEToolkits" 2.0.4 "c1cn(c2c1c(ncn2)N)C3C(C(C(O3)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)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 7DT "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.4 "[[(2~{R},3~{S},4~{R},5~{R})-5-(4-azanylpyrrolo[2,3-d]pyrimidin-7-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl] phosphono hydrogen phosphate" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 7DT "Create component" 2015-12-07 RCSB 7DT "Initial release" 2016-06-15 RCSB #