data_2UJ # _chem_comp.id 2UJ _chem_comp.name ;N-[3-(propanoylamino)propyl]guanosine 5'-(tetrahydrogen triphosphate) ; _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C16 H27 N6 O15 P3" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2014-05-08 _chem_comp.pdbx_modified_date 2014-09-05 _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 636.338 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 2UJ _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 4PHG _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 2UJ OAB O1 O 0 1 N N N 16.967 -5.477 -8.927 -12.462 -1.580 -0.564 OAB 2UJ 1 2UJ CBB C1 C 0 1 N N N 16.325 -6.497 -8.671 -12.124 -0.814 -1.442 CBB 2UJ 2 2UJ CAN C2 C 0 1 N N N 16.943 -7.873 -8.678 -13.138 -0.321 -2.442 CAN 2UJ 3 2UJ CAA C3 C 0 1 N N N 17.980 -8.030 -7.570 -14.504 -0.934 -2.129 CAA 2UJ 4 2UJ NAU N1 N 0 1 N N N 15.043 -6.433 -8.393 -10.844 -0.399 -1.519 NAU 2UJ 5 2UJ CAP C4 C 0 1 N N N 14.263 -5.187 -8.389 -9.861 -0.874 -0.543 CAP 2UJ 6 2UJ CAO C5 C 0 1 N N N 14.568 -4.338 -7.148 -8.495 -0.256 -0.853 CAO 2UJ 7 2UJ CAQ C6 C 0 1 N N N 14.059 -5.009 -5.849 -7.468 -0.752 0.167 CAQ 2UJ 8 2UJ N2 N2 N 0 1 N N N 14.347 -4.154 -4.698 -6.161 -0.161 -0.130 N2 2UJ 9 2UJ C2 C7 C 0 1 N N N 14.404 -4.678 -3.445 -5.079 -0.461 0.654 C2 2UJ 10 2UJ N3 N3 N 0 1 N N N 14.021 -5.974 -3.269 -3.879 0.101 0.356 N3 2UJ 11 2UJ N1 N4 N 0 1 N N N 14.878 -3.929 -2.416 -5.244 -1.280 1.671 N1 2UJ 12 2UJ C6 C8 C 0 1 N N N 15.059 -4.436 -1.210 -4.220 -1.610 2.474 C6 2UJ 13 2UJ O6 O2 O 0 1 N N N 15.497 -3.686 -0.198 -4.385 -2.371 3.415 O6 2UJ 14 2UJ C5 C9 C 0 1 Y N N 14.597 -5.802 -0.924 -2.898 -1.038 2.197 C5 2UJ 15 2UJ C4 C10 C 0 1 Y N N 14.096 -6.521 -2.002 -2.772 -0.174 1.116 C4 2UJ 16 2UJ N7 N5 N 0 1 Y N N 14.628 -6.608 0.156 -1.679 -1.144 2.775 N7 2UJ 17 2UJ C8 C11 C 0 1 Y N N 14.090 -7.771 -0.227 -0.829 -0.410 2.116 C8 2UJ 18 2UJ N9 N6 N 0 1 Y N N 13.783 -7.716 -1.531 -1.468 0.213 1.084 N9 2UJ 19 2UJ "C1'" C12 C 0 1 N N R 13.275 -8.760 -2.405 -0.859 1.125 0.113 "C1'" 2UJ 20 2UJ "O4'" O3 O 0 1 N N N 11.932 -9.056 -2.108 0.576 0.967 0.097 "O4'" 2UJ 21 2UJ "C2'" C13 C 0 1 N N R 14.082 -10.049 -2.216 -1.055 2.599 0.552 "C2'" 2UJ 22 2UJ "O2'" O4 O 0 1 N N N 15.210 -10.037 -3.059 -2.310 3.105 0.092 "O2'" 2UJ 23 2UJ "C3'" C14 C 0 1 N N S 13.041 -11.092 -2.560 0.122 3.309 -0.161 "C3'" 2UJ 24 2UJ "O3'" O5 O 0 1 N N N 13.030 -11.235 -3.979 -0.320 3.909 -1.380 "O3'" 2UJ 25 2UJ "C4'" C15 C 0 1 N N R 11.720 -10.480 -2.111 1.126 2.176 -0.451 "C4'" 2UJ 26 2UJ "C5'" C16 C 0 1 N N N 11.233 -10.870 -0.705 2.468 2.487 0.215 "C5'" 2UJ 27 2UJ "O5'" O6 O 0 1 N N N 12.406 -10.828 0.175 3.425 1.492 -0.154 "O5'" 2UJ 28 2UJ PA P1 P 0 1 N N N 12.372 -11.703 1.502 4.949 1.505 0.366 PA 2UJ 29 2UJ O1A O7 O 0 1 N N N 13.519 -11.180 2.446 4.972 1.289 1.961 O1A 2UJ 30 2UJ O2A O8 O 0 1 N N N 12.430 -13.148 1.181 5.572 2.806 0.036 O2A 2UJ 31 2UJ O3A O9 O 0 1 N N N 11.013 -11.290 2.288 5.770 0.320 -0.349 O3A 2UJ 32 2UJ PB P2 P 0 1 N N N 10.349 -11.942 3.616 7.336 -0.017 -0.509 PB 2UJ 33 2UJ O1B O10 O 0 1 N N N 9.666 -10.761 4.272 8.016 0.168 0.793 O1B 2UJ 34 2UJ O2B O11 O 0 1 N N N 11.536 -12.664 4.316 7.989 0.970 -1.600 O2B 2UJ 35 2UJ O3B O12 O 0 1 N N N 9.230 -12.986 3.105 7.510 -1.543 -0.994 O3B 2UJ 36 2UJ PG P3 P 0 1 N N N 8.633 -14.361 3.853 8.726 -2.598 -0.952 PG 2UJ 37 2UJ O1G O13 O 0 1 N N N 7.792 -14.973 2.768 9.365 -2.562 0.383 O1G 2UJ 38 2UJ O2G O14 O 0 1 N N N 9.756 -15.258 4.287 8.161 -4.078 -1.236 O2G 2UJ 39 2UJ O3G O15 O 0 1 N N N 7.879 -13.783 4.976 9.811 -2.211 -2.077 O3G 2UJ 40 2UJ H1 H1 H 0 1 N N N 16.150 -8.621 -8.533 -13.205 0.766 -2.386 H1 2UJ 41 2UJ H2 H2 H 0 1 N N N 17.431 -8.040 -9.650 -12.830 -0.614 -3.446 H2 2UJ 42 2UJ H3 H3 H 0 1 N N N 18.407 -9.043 -7.607 -15.237 -0.577 -2.852 H3 2UJ 43 2UJ H4 H4 H 0 1 N N N 18.781 -7.289 -7.710 -14.436 -2.020 -2.185 H4 2UJ 44 2UJ H5 H5 H 0 1 N N N 17.500 -7.870 -6.593 -14.812 -0.641 -1.125 H5 2UJ 45 2UJ H6 H6 H 0 1 N N N 14.568 -7.284 -8.170 -10.574 0.214 -2.221 H6 2UJ 46 2UJ H7 H7 H 0 1 N N N 14.512 -4.606 -9.290 -10.172 -0.580 0.460 H7 2UJ 47 2UJ H8 H8 H 0 1 N N N 13.192 -5.436 -8.398 -9.789 -1.960 -0.597 H8 2UJ 48 2UJ H9 H9 H 0 1 N N N 15.656 -4.197 -7.072 -8.183 -0.550 -1.855 H9 2UJ 49 2UJ H10 H10 H 0 1 N N N 14.078 -3.359 -7.258 -8.567 0.830 -0.798 H10 2UJ 50 2UJ H11 H11 H 0 1 N N N 12.973 -5.167 -5.922 -7.780 -0.459 1.169 H11 2UJ 51 2UJ H12 H12 H 0 1 N N N 14.563 -5.978 -5.718 -7.396 -1.838 0.112 H12 2UJ 52 2UJ H13 H13 H 0 1 N N N 14.503 -3.176 -4.834 -6.061 0.443 -0.882 H13 2UJ 53 2UJ H14 H14 H 0 1 N N N 13.692 -6.518 -4.041 -3.805 0.702 -0.402 H14 2UJ 54 2UJ H15 H15 H 0 1 N N N 13.928 -8.624 0.416 0.219 -0.305 2.355 H15 2UJ 55 2UJ H16 H16 H 0 1 N N N 13.370 -8.440 -3.453 -1.274 0.962 -0.881 H16 2UJ 56 2UJ H17 H17 H 0 1 N N N 14.373 -10.148 -1.160 -0.970 2.697 1.634 H17 2UJ 57 2UJ H18 H18 H 0 1 N N N 15.810 -9.357 -2.776 -2.478 4.024 0.342 H18 2UJ 58 2UJ H19 H19 H 0 1 N N N 13.237 -12.041 -2.039 0.569 4.057 0.493 H19 2UJ 59 2UJ H20 H20 H 0 1 N N N 12.384 -11.886 -4.227 -0.997 4.589 -1.260 H20 2UJ 60 2UJ H21 H21 H 0 1 N N N 10.940 -10.743 -2.840 1.261 2.067 -1.528 H21 2UJ 61 2UJ H22 H22 H 0 1 N N N 10.472 -10.157 -0.356 2.817 3.467 -0.111 H22 2UJ 62 2UJ H23 H23 H 0 1 N N N 10.806 -11.884 -0.719 2.344 2.487 1.298 H23 2UJ 63 2UJ H24 H24 H 0 1 N N N 14.095 -11.900 2.674 4.579 0.454 2.251 H24 2UJ 64 2UJ H25 H25 H 0 1 N N N 11.714 -12.246 5.150 7.591 0.903 -2.479 H25 2UJ 65 2UJ H26 H26 H 0 1 N N N 9.729 -16.065 3.786 8.840 -4.767 -1.226 H26 2UJ 66 2UJ H27 H27 H 0 1 N N N 6.948 -13.896 4.825 9.461 -2.215 -2.978 H27 2UJ 67 # 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 2UJ OAB CBB DOUB N N 1 2UJ CAN CBB SING N N 2 2UJ CAN CAA SING N N 3 2UJ CBB NAU SING N N 4 2UJ NAU CAP SING N N 5 2UJ CAP CAO SING N N 6 2UJ CAO CAQ SING N N 7 2UJ CAQ N2 SING N N 8 2UJ N2 C2 SING N N 9 2UJ "O3'" "C3'" SING N N 10 2UJ C2 N3 SING N N 11 2UJ C2 N1 DOUB N N 12 2UJ N3 C4 SING N N 13 2UJ "O2'" "C2'" SING N N 14 2UJ "C3'" "C2'" SING N N 15 2UJ "C3'" "C4'" SING N N 16 2UJ N1 C6 SING N N 17 2UJ "C1'" "C2'" SING N N 18 2UJ "C1'" "O4'" SING N N 19 2UJ "C1'" N9 SING N N 20 2UJ "C4'" "O4'" SING N N 21 2UJ "C4'" "C5'" SING N N 22 2UJ C4 N9 SING Y N 23 2UJ C4 C5 DOUB Y N 24 2UJ N9 C8 SING Y N 25 2UJ C6 C5 SING N N 26 2UJ C6 O6 DOUB N N 27 2UJ C5 N7 SING Y N 28 2UJ "C5'" "O5'" SING N N 29 2UJ C8 N7 DOUB Y N 30 2UJ "O5'" PA SING N N 31 2UJ O2A PA DOUB N N 32 2UJ PA O3A SING N N 33 2UJ PA O1A SING N N 34 2UJ O3A PB SING N N 35 2UJ O1G PG DOUB N N 36 2UJ O3B PB SING N N 37 2UJ O3B PG SING N N 38 2UJ PB O1B DOUB N N 39 2UJ PB O2B SING N N 40 2UJ PG O2G SING N N 41 2UJ PG O3G SING N N 42 2UJ CAN H1 SING N N 43 2UJ CAN H2 SING N N 44 2UJ CAA H3 SING N N 45 2UJ CAA H4 SING N N 46 2UJ CAA H5 SING N N 47 2UJ NAU H6 SING N N 48 2UJ CAP H7 SING N N 49 2UJ CAP H8 SING N N 50 2UJ CAO H9 SING N N 51 2UJ CAO H10 SING N N 52 2UJ CAQ H11 SING N N 53 2UJ CAQ H12 SING N N 54 2UJ N2 H13 SING N N 55 2UJ N3 H14 SING N N 56 2UJ C8 H15 SING N N 57 2UJ "C1'" H16 SING N N 58 2UJ "C2'" H17 SING N N 59 2UJ "O2'" H18 SING N N 60 2UJ "C3'" H19 SING N N 61 2UJ "O3'" H20 SING N N 62 2UJ "C4'" H21 SING N N 63 2UJ "C5'" H22 SING N N 64 2UJ "C5'" H23 SING N N 65 2UJ O1A H24 SING N N 66 2UJ O2B H25 SING N N 67 2UJ O2G H26 SING N N 68 2UJ O3G H27 SING N N 69 # 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 2UJ SMILES ACDLabs 12.01 "O=P(O)(O)OP(=O)(O)OP(=O)(O)OCC3OC(n1cnc2c1NC(=NC2=O)NCCCNC(=O)CC)C(O)C3O" 2UJ InChI InChI 1.03 "InChI=1S/C16H27N6O15P3/c1-2-9(23)17-4-3-5-18-16-20-13-10(14(26)21-16)19-7-22(13)15-12(25)11(24)8(35-15)6-34-39(30,31)37-40(32,33)36-38(27,28)29/h7-8,11-12,15,24-25H,2-6H2,1H3,(H,17,23)(H,30,31)(H,32,33)(H2,27,28,29)(H2,18,20,21,26)/t8-,11-,12-,15-/m1/s1" 2UJ InChIKey InChI 1.03 KIAPQLNGDDMAAR-PMXXHBEXSA-N 2UJ SMILES_CANONICAL CACTVS 3.385 "CCC(=O)NCCCNC1=NC(=O)c2ncn([C@@H]3O[C@H](CO[P](O)(=O)O[P](O)(=O)O[P](O)(O)=O)[C@@H](O)[C@H]3O)c2N1" 2UJ SMILES CACTVS 3.385 "CCC(=O)NCCCNC1=NC(=O)c2ncn([CH]3O[CH](CO[P](O)(=O)O[P](O)(=O)O[P](O)(O)=O)[CH](O)[CH]3O)c2N1" 2UJ SMILES_CANONICAL "OpenEye OEToolkits" 1.9.2 "CCC(=O)NCCCNC1=NC(=O)c2c(n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O)O)N1" 2UJ SMILES "OpenEye OEToolkits" 1.9.2 "CCC(=O)NCCCNC1=NC(=O)c2c(n(cn2)C3C(C(C(O3)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O)O)N1" # 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 2UJ "SYSTEMATIC NAME" ACDLabs 12.01 ;N-[3-(propanoylamino)propyl]guanosine 5'-(tetrahydrogen triphosphate) ; 2UJ "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.9.2 "[[(2R,3S,4R,5R)-3,4-bis(oxidanyl)-5-[6-oxidanylidene-2-[3-(propanoylamino)propylamino]-3H-purin-9-yl]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 2UJ "Create component" 2014-05-08 RCSB 2UJ "Initial release" 2014-05-28 RCSB 2UJ "Modify descriptor" 2014-09-05 RCSB #