data_3QG # _chem_comp.id 3QG _chem_comp.name "[2-({2-[bis(2-phosphonoethyl)amino]ethyl}[2-(6-oxo-3,6-dihydro-9H-purin-9-yl)ethyl]amino)ethyl]phosphonic acid" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C15 H29 N6 O10 P3" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2014-10-07 _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 546.346 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 3QG _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 4RHY _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 3QG OAG OAG O 0 1 N N N -36.495 12.264 -17.780 2.304 2.455 3.878 OAG 3QG 1 3QG PBG PBG P 0 1 N N N -34.960 12.605 -17.485 3.595 2.455 3.155 PBG 3QG 2 3QG OAH OAH O 0 1 N N N -34.412 11.521 -16.430 4.287 3.903 3.291 OAH 3QG 3 3QG OAC OAC O 0 1 N N N -34.733 13.953 -16.927 4.564 1.336 3.786 OAC 3QG 4 3QG CAU CAU C 0 1 N N N -34.006 12.281 -18.988 3.305 2.084 1.394 CAU 3QG 5 3QG CAQ CAQ C 0 1 N N N -32.470 12.341 -18.783 2.536 0.767 1.270 CAQ 3QG 6 3QG NBD NBD N 0 1 N N N -31.561 12.093 -19.927 2.302 0.468 -0.148 NBD 3QG 7 3QG CAR CAR C 0 1 N N N -32.124 11.217 -20.980 3.567 0.201 -0.846 CAR 3QG 8 3QG CAV CAV C 0 1 N N N -32.000 9.708 -20.686 3.347 0.298 -2.357 CAV 3QG 9 3QG PBH PBH P 0 1 N N N -32.175 8.693 -22.183 4.911 -0.058 -3.223 PBH 3QG 10 3QG OAI OAI O 0 1 N N N -32.518 7.248 -21.586 4.650 -0.086 -4.812 OAI 3QG 11 3QG OAJ OAJ O 0 1 N N N -33.540 9.188 -22.874 5.989 1.086 -2.876 OAJ 3QG 12 3QG OAD OAD O 0 1 N N N -30.986 8.709 -23.072 5.429 -1.374 -2.786 OAD 3QG 13 3QG CAN CAN C 0 1 N N N -30.990 13.379 -20.397 1.369 -0.656 -0.302 CAN 3QG 14 3QG CAM CAM C 0 1 N N N -31.122 13.808 -21.876 -0.056 -0.181 -0.009 CAM 3QG 15 3QG NBC NBC N 0 1 N N N -31.963 14.997 -22.061 -1.001 -1.273 -0.273 NBC 3QG 16 3QG CAP CAP C 0 1 N N N -31.228 16.149 -21.517 -0.802 -2.382 0.670 CAP 3QG 17 3QG CAT CAT C 0 1 N N N -30.026 16.585 -22.369 -1.499 -3.636 0.138 CAT 3QG 18 3QG PBF PBF P 0 1 N N N -29.553 18.208 -21.741 -1.354 -4.977 1.364 PBF 3QG 19 3QG OAE OAE O 0 1 N N N -28.586 18.861 -22.839 0.072 -5.191 1.695 OAE 3QG 20 3QG OAF OAF O 0 1 N N N -30.927 19.036 -21.670 -2.161 -4.575 2.698 OAF 3QG 21 3QG OAB OAB O 0 1 N N N -28.906 18.056 -20.419 -1.972 -6.332 0.752 OAB 3QG 22 3QG CAO CAO C 0 1 N N N -32.342 15.167 -23.479 -2.388 -0.791 -0.233 CAO 3QG 23 3QG CAS CAS C 0 1 N N N -33.845 15.462 -23.548 -2.696 -0.016 -1.516 CAS 3QG 24 3QG N9 N9 N 0 1 Y N N -34.301 16.074 -24.809 -4.043 0.553 -1.431 N9 3QG 25 3QG C4 C4 C 0 1 Y N N -34.885 15.384 -25.785 -4.381 1.736 -0.847 C4 3QG 26 3QG N3 N3 N 0 1 N N N -35.168 14.061 -25.875 -3.693 2.724 -0.199 N3 3QG 27 3QG C2 C2 C 0 1 N N N -35.794 13.532 -27.029 -4.332 3.806 0.280 C2 3QG 28 3QG N1 N1 N 0 1 N N N -36.095 14.382 -28.014 -5.619 3.980 0.161 N1 3QG 29 3QG C6 C6 C 0 1 N N N -35.791 15.764 -27.886 -6.396 3.070 -0.459 C6 3QG 30 3QG O6 O6 O 0 1 N N N -36.091 16.506 -28.824 -7.599 3.243 -0.565 O6 3QG 31 3QG C5 C5 C 0 1 Y N N -35.187 16.238 -26.772 -5.758 1.869 -1.003 C5 3QG 32 3QG N7 N7 N 0 1 Y N N -34.785 17.456 -26.387 -6.198 0.776 -1.667 N7 3QG 33 3QG C8 C8 C 0 1 Y N N -34.243 17.347 -25.169 -5.186 -0.002 -1.926 C8 3QG 34 3QG H1 H1 H 0 1 N N N -35.109 10.914 -16.208 4.471 4.167 4.203 H1 3QG 35 3QG H2 H2 H 0 1 N N N -35.565 14.403 -16.835 5.431 1.280 3.360 H2 3QG 36 3QG H3 H3 H 0 1 N N N -34.284 13.031 -19.743 2.722 2.888 0.944 H3 3QG 37 3QG H4 H4 H 0 1 N N N -34.267 11.277 -19.354 4.261 1.996 0.878 H4 3QG 38 3QG H5 H5 H 0 1 N N N -32.223 11.595 -18.013 3.119 -0.037 1.720 H5 3QG 39 3QG H6 H6 H 0 1 N N N -32.239 13.348 -18.406 1.580 0.854 1.786 H6 3QG 40 3QG H8 H8 H 0 1 N N N -31.597 11.429 -21.922 4.312 0.934 -0.540 H8 3QG 41 3QG H9 H9 H 0 1 N N N -33.191 11.459 -21.095 3.917 -0.800 -0.593 H9 3QG 42 3QG H10 H10 H 0 1 N N N -32.786 9.422 -19.971 2.590 -0.426 -2.661 H10 3QG 43 3QG H11 H11 H 0 1 N N N -31.012 9.515 -20.242 3.011 1.303 -2.611 H11 3QG 44 3QG H12 H12 H 0 1 N N N -31.887 6.615 -21.906 5.441 -0.270 -5.337 H12 3QG 45 3QG H13 H13 H 0 1 N N N -33.370 9.424 -23.779 5.715 1.976 -3.135 H13 3QG 46 3QG H14 H14 H 0 1 N N N -29.913 13.344 -20.175 1.422 -1.036 -1.323 H14 3QG 47 3QG H15 H15 H 0 1 N N N -31.463 14.171 -19.797 1.638 -1.450 0.395 H15 3QG 48 3QG H16 H16 H 0 1 N N N -31.564 12.976 -22.443 -0.130 0.119 1.036 H16 3QG 49 3QG H17 H17 H 0 1 N N N -30.117 14.026 -22.268 -0.294 0.669 -0.649 H17 3QG 50 3QG H19 H19 H 0 1 N N N -30.862 15.883 -20.514 0.265 -2.578 0.780 H19 3QG 51 3QG H20 H20 H 0 1 N N N -31.923 16.998 -21.441 -1.223 -2.115 1.639 H20 3QG 52 3QG H21 H21 H 0 1 N N N -30.310 16.651 -23.430 -2.552 -3.418 -0.039 H21 3QG 53 3QG H22 H22 H 0 1 N N N -29.196 15.872 -22.256 -1.029 -3.944 -0.795 H22 3QG 54 3QG H23 H23 H 0 1 N N N -30.898 19.752 -22.294 -3.104 -4.419 2.556 H23 3QG 55 3QG H24 H24 H 0 1 N N N -28.014 18.381 -20.463 -1.929 -7.090 1.351 H24 3QG 56 3QG H25 H25 H 0 1 N N N -32.119 14.245 -24.036 -3.066 -1.640 -0.150 H25 3QG 57 3QG H26 H26 H 0 1 N N N -31.779 16.005 -23.916 -2.520 -0.136 0.628 H26 3QG 58 3QG H27 H27 H 0 1 N N N -34.097 16.147 -22.725 -1.969 0.787 -1.638 H27 3QG 59 3QG H28 H28 H 0 1 N N N -34.386 14.514 -23.414 -2.640 -0.691 -2.370 H28 3QG 60 3QG H29 H29 H 0 1 N N N -34.932 13.452 -25.118 -2.733 2.644 -0.083 H29 3QG 61 3QG H30 H30 H 0 1 N N N -36.020 12.479 -27.110 -3.754 4.565 0.786 H30 3QG 62 3QG H31 H31 H 0 1 N N N -33.831 18.155 -24.583 -5.244 -0.946 -2.448 H31 3QG 63 # 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 3QG O6 C6 DOUB N N 1 3QG N1 C6 SING N N 2 3QG N1 C2 DOUB N N 3 3QG C6 C5 SING N N 4 3QG C2 N3 SING N N 5 3QG C5 N7 SING Y N 6 3QG C5 C4 DOUB Y N 7 3QG N7 C8 DOUB Y N 8 3QG N3 C4 SING N N 9 3QG C4 N9 SING Y N 10 3QG C8 N9 SING Y N 11 3QG N9 CAS SING N N 12 3QG CAS CAO SING N N 13 3QG CAO NBC SING N N 14 3QG OAD PBH DOUB N N 15 3QG OAJ PBH SING N N 16 3QG OAE PBF DOUB N N 17 3QG CAT PBF SING N N 18 3QG CAT CAP SING N N 19 3QG PBH OAI SING N N 20 3QG PBH CAV SING N N 21 3QG NBC CAM SING N N 22 3QG NBC CAP SING N N 23 3QG CAM CAN SING N N 24 3QG PBF OAF SING N N 25 3QG PBF OAB SING N N 26 3QG CAR CAV SING N N 27 3QG CAR NBD SING N N 28 3QG CAN NBD SING N N 29 3QG NBD CAQ SING N N 30 3QG CAU CAQ SING N N 31 3QG CAU PBG SING N N 32 3QG OAG PBG DOUB N N 33 3QG PBG OAC SING N N 34 3QG PBG OAH SING N N 35 3QG OAH H1 SING N N 36 3QG OAC H2 SING N N 37 3QG CAU H3 SING N N 38 3QG CAU H4 SING N N 39 3QG CAQ H5 SING N N 40 3QG CAQ H6 SING N N 41 3QG CAR H8 SING N N 42 3QG CAR H9 SING N N 43 3QG CAV H10 SING N N 44 3QG CAV H11 SING N N 45 3QG OAI H12 SING N N 46 3QG OAJ H13 SING N N 47 3QG CAN H14 SING N N 48 3QG CAN H15 SING N N 49 3QG CAM H16 SING N N 50 3QG CAM H17 SING N N 51 3QG CAP H19 SING N N 52 3QG CAP H20 SING N N 53 3QG CAT H21 SING N N 54 3QG CAT H22 SING N N 55 3QG OAF H23 SING N N 56 3QG OAB H24 SING N N 57 3QG CAO H25 SING N N 58 3QG CAO H26 SING N N 59 3QG CAS H27 SING N N 60 3QG CAS H28 SING N N 61 3QG N3 H29 SING N N 62 3QG C2 H30 SING N N 63 3QG C8 H31 SING N N 64 # 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 3QG SMILES ACDLabs 12.01 "O=P(O)(O)CCN(CCP(=O)(O)O)CCN(CCP(=O)(O)O)CCn1c2NC=NC(=O)c2nc1" 3QG InChI InChI 1.03 "InChI=1S/C15H29N6O10P3/c22-15-13-14(16-11-17-15)21(12-18-13)4-3-19(5-8-32(23,24)25)1-2-20(6-9-33(26,27)28)7-10-34(29,30)31/h11-12H,1-10H2,(H,16,17,22)(H2,23,24,25)(H2,26,27,28)(H2,29,30,31)" 3QG InChIKey InChI 1.03 JHLUHXHQASLZGD-UHFFFAOYSA-N 3QG SMILES_CANONICAL CACTVS 3.385 "O[P](O)(=O)CCN(CCN(CC[P](O)(O)=O)CC[P](O)(O)=O)CCn1cnc2C(=O)N=CNc12" 3QG SMILES CACTVS 3.385 "O[P](O)(=O)CCN(CCN(CC[P](O)(O)=O)CC[P](O)(O)=O)CCn1cnc2C(=O)N=CNc12" 3QG SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "c1nc2c(n1CCN(CCN(CCP(=O)(O)O)CCP(=O)(O)O)CCP(=O)(O)O)NC=NC2=O" 3QG SMILES "OpenEye OEToolkits" 1.7.6 "c1nc2c(n1CCN(CCN(CCP(=O)(O)O)CCP(=O)(O)O)CCP(=O)(O)O)NC=NC2=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 3QG "SYSTEMATIC NAME" ACDLabs 12.01 "[2-({2-[bis(2-phosphonoethyl)amino]ethyl}[2-(6-oxo-3,6-dihydro-9H-purin-9-yl)ethyl]amino)ethyl]phosphonic acid" 3QG "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "2-[2-[bis(2-phosphonoethyl)amino]ethyl-[2-(6-oxidanylidene-3H-purin-9-yl)ethyl]amino]ethylphosphonic 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 3QG "Create component" 2014-10-07 RCSB 3QG "Initial release" 2015-05-20 RCSB #