data_45T # _chem_comp.id 45T _chem_comp.name "{[(2S)-3-(2-amino-6-oxo-1,6-dihydro-9H-purin-9-yl)propane-1,2-diyl]bis(oxyethane-2,1-diyl)}bis(phosphonic acid)" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C12 H21 N5 O9 P2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2015-03-17 _chem_comp.pdbx_modified_date 2015-05-15 _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 441.271 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 45T _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 4RHU _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 45T OAE OAE O 0 1 N N N 32.139 16.084 -33.193 6.531 -2.119 0.360 OAE 45T 1 45T PBA PBA P 0 1 N N N 30.768 15.743 -32.619 6.202 -0.760 -0.126 PBA 45T 2 45T OAF OAF O 0 1 N N N 30.566 16.341 -31.234 7.218 0.305 0.526 OAF 45T 3 45T OAC OAC O 0 1 N N N 30.412 14.269 -32.714 6.337 -0.717 -1.730 OAC 45T 4 45T CAL CAL C 0 1 N N N 29.486 16.659 -33.759 4.493 -0.341 0.352 CAL 45T 5 45T CAJ CAJ C 0 1 N N N 29.833 18.120 -33.966 3.540 -1.422 -0.164 CAJ 45T 6 45T OAS OAS O 0 1 N N N 28.938 18.640 -35.008 2.201 -1.093 0.211 OAS 45T 7 45T CAN CAN C 0 1 N N N 29.067 20.034 -35.194 1.226 -2.044 -0.224 CAN 45T 8 45T CAY CAY C 0 1 N N S 28.334 20.775 -33.989 -0.163 -1.593 0.230 CAY 45T 9 45T OAT OAT O 0 1 N N N 28.297 22.124 -34.343 -0.507 -0.371 -0.427 OAT 45T 10 45T CAK CAK C 0 1 N N N 27.635 22.962 -33.334 -0.107 0.803 0.283 CAK 45T 11 45T CAM CAM C 0 1 N N N 27.935 24.398 -33.687 -0.523 2.044 -0.509 CAM 45T 12 45T PBB PBB P 0 1 N N N 27.078 25.634 -32.488 -0.014 3.542 0.396 PBB 45T 13 45T OAG OAG O 0 1 N N N 25.604 25.287 -32.531 -0.333 4.843 -0.496 OAG 45T 14 45T OAH OAH O 0 1 N N N 27.731 25.388 -31.130 -0.824 3.631 1.785 OAH 45T 15 45T OAD OAD O 0 1 N N N 27.407 27.011 -33.043 1.438 3.479 0.675 OAD 45T 16 45T CAO CAO C 0 1 N N N 26.789 20.259 -33.960 -1.191 -2.670 -0.126 CAO 45T 17 45T N9 N9 N 0 1 Y N N 25.985 20.460 -35.271 -2.500 -2.294 0.414 N9 45T 18 45T C4 C4 C 0 1 Y N N 25.834 19.632 -36.387 -3.417 -1.474 -0.186 C4 45T 19 45T N3 N3 N 0 1 N N N 26.339 18.387 -36.698 -3.452 -0.801 -1.342 N3 45T 20 45T C2 C2 C 0 1 N N N 25.930 17.924 -37.925 -4.494 -0.071 -1.671 C2 45T 21 45T N2 N2 N 0 1 N N N 26.428 16.651 -38.283 -4.485 0.602 -2.867 N2 45T 22 45T N1 N1 N 0 1 N N N 25.105 18.523 -38.861 -5.584 0.037 -0.860 N1 45T 23 45T C6 C6 C 0 1 N N N 24.634 19.744 -38.511 -5.621 -0.615 0.323 C6 45T 24 45T O6 O6 O 0 1 N N N 23.810 20.392 -39.392 -6.592 -0.526 1.056 O6 45T 25 45T C5 C5 C 0 1 Y N N 24.954 20.369 -37.284 -4.506 -1.404 0.690 C5 45T 26 45T N7 N7 N 0 1 Y N N 24.597 21.598 -36.711 -4.206 -2.172 1.766 N7 45T 27 45T C8 C8 C 0 1 Y N N 25.237 21.628 -35.488 -3.029 -2.701 1.604 C8 45T 28 45T H1 H1 H 0 1 N N N 31.344 16.823 -30.980 8.147 0.143 0.313 H1 45T 29 45T H2 H2 H 0 1 N N N 31.125 13.797 -33.127 6.135 0.145 -2.119 H2 45T 30 45T H3 H3 H 0 1 N N N 28.491 16.595 -33.293 4.424 -0.284 1.438 H3 45T 31 45T H4 H4 H 0 1 N N N 29.465 16.159 -34.739 4.220 0.621 -0.082 H4 45T 32 45T H5 H5 H 0 1 N N N 30.881 18.216 -34.288 3.610 -1.479 -1.250 H5 45T 33 45T H6 H6 H 0 1 N N N 29.684 18.678 -33.030 3.813 -2.384 0.269 H6 45T 34 45T H7 H7 H 0 1 N N N 30.132 20.310 -35.206 1.248 -2.114 -1.312 H7 45T 35 45T H8 H8 H 0 1 N N N 28.602 20.326 -36.147 1.451 -3.019 0.208 H8 45T 36 45T H9 H9 H 0 1 N N N 28.833 20.569 -33.031 -0.160 -1.437 1.309 H9 45T 37 45T H10 H10 H 0 1 N N N 26.549 22.788 -33.352 -0.589 0.817 1.260 H10 45T 38 45T H11 H11 H 0 1 N N N 28.027 22.729 -32.333 0.975 0.799 0.410 H11 45T 39 45T H12 H12 H 0 1 N N N 29.023 24.555 -33.640 -0.042 2.029 -1.487 H12 45T 40 45T H13 H13 H 0 1 N N N 27.581 24.593 -34.710 -1.606 2.047 -0.637 H13 45T 41 45T H14 H14 H 0 1 N N N 25.119 26.011 -32.909 -0.087 5.679 -0.075 H14 45T 42 45T H15 H15 H 0 1 N N N 28.232 26.154 -30.876 -1.784 3.675 1.678 H15 45T 43 45T H16 H16 H 0 1 N N N 26.267 20.801 -33.158 -1.258 -2.763 -1.210 H16 45T 44 45T H17 H17 H 0 1 N N N 26.797 19.183 -33.731 -0.881 -3.623 0.303 H17 45T 45 45T H18 H18 H 0 1 N N N 27.032 16.157 -37.658 -3.716 0.535 -3.456 H18 45T 46 45T H19 H19 H 0 1 N N N 26.176 16.244 -39.161 -5.246 1.145 -3.125 H19 45T 47 45T H20 H20 H 0 1 N N N 24.874 18.087 -39.731 -6.337 0.584 -1.134 H20 45T 48 45T H21 H21 H 0 1 N N N 25.171 22.447 -34.787 -2.541 -3.358 2.308 H21 45T 49 # 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 45T O6 C6 DOUB N N 1 45T N1 C6 SING N N 2 45T N1 C2 SING N N 3 45T C6 C5 SING N N 4 45T N2 C2 SING N N 5 45T C2 N3 DOUB N N 6 45T C5 N7 SING Y N 7 45T C5 C4 DOUB Y N 8 45T N7 C8 DOUB Y N 9 45T N3 C4 SING N N 10 45T C4 N9 SING Y N 11 45T C8 N9 SING Y N 12 45T N9 CAO SING N N 13 45T CAN OAS SING N N 14 45T CAN CAY SING N N 15 45T OAS CAJ SING N N 16 45T OAT CAY SING N N 17 45T OAT CAK SING N N 18 45T CAY CAO SING N N 19 45T CAJ CAL SING N N 20 45T CAL PBA SING N N 21 45T CAM CAK SING N N 22 45T CAM PBB SING N N 23 45T OAE PBA DOUB N N 24 45T OAD PBB DOUB N N 25 45T OAC PBA SING N N 26 45T PBA OAF SING N N 27 45T OAG PBB SING N N 28 45T PBB OAH SING N N 29 45T OAF H1 SING N N 30 45T OAC H2 SING N N 31 45T CAL H3 SING N N 32 45T CAL H4 SING N N 33 45T CAJ H5 SING N N 34 45T CAJ H6 SING N N 35 45T CAN H7 SING N N 36 45T CAN H8 SING N N 37 45T CAY H9 SING N N 38 45T CAK H10 SING N N 39 45T CAK H11 SING N N 40 45T CAM H12 SING N N 41 45T CAM H13 SING N N 42 45T OAG H14 SING N N 43 45T OAH H15 SING N N 44 45T CAO H16 SING N N 45 45T CAO H17 SING N N 46 45T N2 H18 SING N N 47 45T N2 H19 SING N N 48 45T N1 H20 SING N N 49 45T C8 H21 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 45T SMILES ACDLabs 12.01 "O=P(O)(O)CCOCC(Cn2c1N=C(N)NC(c1nc2)=O)OCCP(O)(O)=O" 45T InChI InChI 1.03 "InChI=1S/C12H21N5O9P2/c13-12-15-10-9(11(18)16-12)14-7-17(10)5-8(26-2-4-28(22,23)24)6-25-1-3-27(19,20)21/h7-8H,1-6H2,(H2,19,20,21)(H2,22,23,24)(H3,13,15,16,18)/t8-/m0/s1" 45T InChIKey InChI 1.03 KFMQQVHVLQIQPE-QMMMGPOBSA-N 45T SMILES_CANONICAL CACTVS 3.385 "NC1=Nc2n(C[C@@H](COCC[P](O)(O)=O)OCC[P](O)(O)=O)cnc2C(=O)N1" 45T SMILES CACTVS 3.385 "NC1=Nc2n(C[CH](COCC[P](O)(O)=O)OCC[P](O)(O)=O)cnc2C(=O)N1" 45T SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "c1nc2c(n1C[C@@H](COCCP(=O)(O)O)OCCP(=O)(O)O)N=C(NC2=O)N" 45T SMILES "OpenEye OEToolkits" 1.7.6 "c1nc2c(n1CC(COCCP(=O)(O)O)OCCP(=O)(O)O)N=C(NC2=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 45T "SYSTEMATIC NAME" ACDLabs 12.01 "{[(2S)-3-(2-amino-6-oxo-1,6-dihydro-9H-purin-9-yl)propane-1,2-diyl]bis(oxyethane-2,1-diyl)}bis(phosphonic acid)" 45T "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "2-[(2S)-1-(2-azanyl-6-oxidanylidene-1H-purin-9-yl)-3-(2-phosphonoethoxy)propan-2-yl]oxyethylphosphonic 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 45T "Create component" 2015-03-17 RCSB 45T "Initial release" 2015-05-20 RCSB #