data_2UK # _chem_comp.id 2UK _chem_comp.name "5'-O-[(R)-hydroxy{[(S)-hydroxy(phosphonoamino)phosphoryl]oxy}phosphoryl]-N-[3-(propanoylamino)propyl]guanosine" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C16 H28 N7 O14 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 635.353 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 2UK _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 4PHH _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 2UK OAB O1 O 0 1 N N N 48.864 2.356 37.471 12.218 2.172 0.257 OAB 2UK 1 2UK CBB C1 C 0 1 N N N 47.963 1.968 36.742 11.756 2.328 -0.854 CBB 2UK 2 2UK CAN C2 C 0 1 N N N 48.217 1.694 35.268 12.610 2.911 -1.950 CAN 2UK 3 2UK CAA C3 C 0 1 N N N 48.462 0.222 34.955 14.003 3.224 -1.400 CAA 2UK 4 2UK NAU N1 N 0 1 N N N 46.724 1.784 37.196 10.481 1.974 -1.109 NAU 2UK 5 2UK CAP C4 C 0 1 N N N 46.262 2.010 38.553 9.653 1.401 -0.045 CAP 2UK 6 2UK CAO C5 C 0 1 N N N 46.889 0.908 39.383 8.259 1.089 -0.595 CAO 2UK 7 2UK CAQ C6 C 0 1 N N N 45.853 0.311 40.317 7.394 0.491 0.517 CAQ 2UK 8 2UK N2 N2 N 0 1 N N N 46.305 -0.909 40.951 6.060 0.193 -0.010 N2 2UK 9 2UK C2 C7 C 0 1 N N N 45.714 -2.101 40.698 5.108 -0.353 0.808 C2 2UK 10 2UK N3 N3 N 0 1 N N N 44.754 -2.149 39.737 3.881 -0.624 0.292 N3 2UK 11 2UK N1 N4 N 0 1 N N N 46.055 -3.187 41.401 5.417 -0.600 2.063 N1 2UK 12 2UK C6 C8 C 0 1 N N N 45.466 -4.365 41.157 4.524 -1.134 2.911 C6 2UK 13 2UK O6 O2 O 0 1 N N N 45.806 -5.493 41.865 4.824 -1.358 4.073 O6 2UK 14 2UK C5 C9 C 0 1 Y N N 44.413 -4.426 40.102 3.181 -1.443 2.411 C5 2UK 15 2UK C4 C10 C 0 1 Y N N 44.099 -3.264 39.424 2.899 -1.171 1.078 C4 2UK 16 2UK N7 N5 N 0 1 Y N N 43.633 -5.423 39.607 2.062 -1.969 2.962 N7 2UK 17 2UK C8 C11 C 0 1 Y N N 42.856 -4.847 38.648 1.128 -2.029 2.057 C8 2UK 18 2UK N9 N6 N 0 1 Y N N 43.147 -3.520 38.544 1.608 -1.549 0.873 N9 2UK 19 2UK "C1'" C12 C 0 1 N N R 42.553 -2.558 37.599 0.865 -1.449 -0.386 "C1'" 2UK 20 2UK "O4'" O3 O 0 1 N N N 41.168 -2.279 37.853 -0.555 -1.396 -0.129 "O4'" 2UK 21 2UK "C2'" C13 C 0 1 N N R 42.661 -3.118 36.190 1.066 -2.726 -1.232 "C2'" 2UK 22 2UK "O2'" O4 O 0 1 N N N 43.899 -2.764 35.503 2.072 -2.515 -2.224 "O2'" 2UK 23 2UK "C3'" C14 C 0 1 N N S 41.444 -2.504 35.547 -0.310 -2.959 -1.893 "C3'" 2UK 24 2UK "O3'" O5 O 0 1 N N N 41.754 -1.157 35.135 -0.199 -2.898 -3.316 "O3'" 2UK 25 2UK "C4'" C15 C 0 1 N N R 40.407 -2.388 36.639 -1.181 -1.796 -1.368 "C4'" 2UK 26 2UK "C5'" C16 C 0 1 N N N 39.460 -3.574 36.687 -2.612 -2.274 -1.112 "C5'" 2UK 27 2UK "O5'" O6 O 0 1 N N N 40.176 -4.740 36.388 -3.427 -1.161 -0.739 "O5'" 2UK 28 2UK PA P1 P 0 1 N N N 39.271 -5.954 35.978 -4.994 -1.297 -0.396 PA 2UK 29 2UK O1A O7 O 0 1 N N N 40.146 -7.167 36.325 -5.176 -2.191 0.931 O1A 2UK 30 2UK O2A O8 O 0 1 N N N 38.815 -5.653 34.541 -5.692 -1.947 -1.528 O2A 2UK 31 2UK O3A O9 O 0 1 N N N 38.032 -5.826 37.042 -5.618 0.166 -0.148 O3A 2UK 32 2UK PB P2 P 0 1 N N N 36.678 -6.715 37.019 -7.119 0.743 -0.075 PB 2UK 33 2UK O1B O10 O 0 1 N N N 36.284 -6.908 38.447 -7.919 0.010 1.113 O1B 2UK 34 2UK O2B O11 O 0 1 N N N 36.958 -8.024 36.312 -7.807 0.492 -1.362 O2B 2UK 35 2UK N3B N7 N 0 1 N N N 35.590 -5.809 36.218 -7.069 2.399 0.220 N3B 2UK 36 2UK PG P3 P 0 1 N N N 34.117 -6.293 35.693 -8.622 3.044 0.304 PG 2UK 37 2UK O1G O12 O 0 1 N N N 34.436 -7.318 34.656 -9.370 2.388 1.400 O1G 2UK 38 2UK O2G O13 O 0 1 N N N 33.353 -6.823 36.855 -8.531 4.626 0.587 O2G 2UK 39 2UK O3G O14 O 0 1 N N N 33.478 -5.047 35.170 -9.384 2.791 -1.092 O3G 2UK 40 2UK H1 H1 H 0 1 N N N 49.101 2.268 34.955 12.694 2.194 -2.766 H1 2UK 41 2UK H2 H2 H 0 1 N N N 47.340 2.030 34.695 12.151 3.828 -2.319 H2 2UK 42 2UK H3 H3 H 0 1 N N N 48.637 0.100 33.876 14.620 3.646 -2.192 H3 2UK 43 2UK H4 H4 H 0 1 N N N 49.343 -0.129 35.511 13.918 3.941 -0.584 H4 2UK 44 2UK H5 H5 H 0 1 N N N 47.582 -0.367 35.252 14.462 2.307 -1.031 H5 2UK 45 2UK H6 H6 H 0 1 N N N 46.046 1.458 36.537 10.111 2.098 -1.997 H6 2UK 46 2UK H7 H7 H 0 1 N N N 46.591 2.996 38.912 10.113 0.482 0.319 H7 2UK 47 2UK H8 H8 H 0 1 N N N 45.165 1.950 38.600 9.569 2.115 0.775 H8 2UK 48 2UK H9 H9 H 0 1 N N N 47.274 0.123 38.716 7.799 2.008 -0.959 H9 2UK 49 2UK H10 H10 H 0 1 N N N 47.717 1.324 39.975 8.343 0.375 -1.414 H10 2UK 50 2UK H11 H11 H 0 1 N N N 45.619 1.048 41.100 7.855 -0.428 0.881 H11 2UK 51 2UK H12 H12 H 0 1 N N N 44.944 0.090 39.738 7.311 1.205 1.336 H12 2UK 52 2UK H13 H13 H 0 1 N N N 47.072 -0.871 41.591 5.852 0.382 -0.938 H13 2UK 53 2UK H14 H14 H 0 1 N N N 44.530 -1.309 39.243 3.697 -0.430 -0.641 H14 2UK 54 2UK H15 H15 H 0 1 N N N 42.117 -5.366 38.056 0.129 -2.406 2.216 H15 2UK 55 2UK H16 H16 H 0 1 N N N 43.126 -1.620 37.641 1.183 -0.568 -0.943 H16 2UK 56 2UK H17 H17 H 0 1 N N N 42.546 -4.211 36.223 1.332 -3.569 -0.594 H17 2UK 57 2UK H18 H18 H 0 1 N N N 44.634 -3.173 35.944 2.239 -3.285 -2.785 H18 2UK 58 2UK H19 H19 H 0 1 N N N 41.078 -3.122 34.714 -0.726 -3.917 -1.581 H19 2UK 59 2UK H20 H20 H 0 1 N N N 40.989 -0.766 34.729 0.385 -3.570 -3.694 H20 2UK 60 2UK H21 H21 H 0 1 N N N 39.821 -1.471 36.479 -1.179 -0.970 -2.079 H21 2UK 61 2UK H22 H22 H 0 1 N N N 38.657 -3.435 35.949 -3.010 -2.729 -2.019 H22 2UK 62 2UK H23 H23 H 0 1 N N N 39.023 -3.657 37.693 -2.610 -3.009 -0.307 H23 2UK 63 2UK H24 H24 H 0 1 N N N 40.335 -7.658 35.534 -4.743 -1.824 1.714 H24 2UK 64 2UK H25 H25 H 0 1 N N N 36.282 -7.835 38.653 -7.524 0.132 1.987 H25 2UK 65 2UK H26 H26 H 0 1 N N N 36.068 -5.494 35.398 -6.518 2.875 -0.478 H26 2UK 66 2UK H27 H27 H 0 1 N N N 33.195 -7.752 36.733 -9.391 5.065 0.648 H27 2UK 67 2UK H28 H28 H 0 1 N N N 33.376 -5.114 34.228 -8.948 3.194 -1.856 H28 2UK 68 # 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 2UK O2A PA DOUB N N 1 2UK O1G PG DOUB N N 2 2UK CAA CAN SING N N 3 2UK "O3'" "C3'" SING N N 4 2UK O3G PG SING N N 5 2UK CAN CBB SING N N 6 2UK "O2'" "C2'" SING N N 7 2UK "C3'" "C2'" SING N N 8 2UK "C3'" "C4'" SING N N 9 2UK PG N3B SING N N 10 2UK PG O2G SING N N 11 2UK PA O1A SING N N 12 2UK PA "O5'" SING N N 13 2UK PA O3A SING N N 14 2UK "C2'" "C1'" SING N N 15 2UK N3B PB SING N N 16 2UK O2B PB DOUB N N 17 2UK "O5'" "C5'" SING N N 18 2UK "C4'" "C5'" SING N N 19 2UK "C4'" "O4'" SING N N 20 2UK CBB NAU SING N N 21 2UK CBB OAB DOUB N N 22 2UK PB O3A SING N N 23 2UK PB O1B SING N N 24 2UK NAU CAP SING N N 25 2UK "C1'" "O4'" SING N N 26 2UK "C1'" N9 SING N N 27 2UK N9 C8 SING Y N 28 2UK N9 C4 SING Y N 29 2UK CAP CAO SING N N 30 2UK C8 N7 DOUB Y N 31 2UK CAO CAQ SING N N 32 2UK C4 N3 SING N N 33 2UK C4 C5 DOUB Y N 34 2UK N7 C5 SING Y N 35 2UK N3 C2 SING N N 36 2UK C5 C6 SING N N 37 2UK CAQ N2 SING N N 38 2UK C2 N2 SING N N 39 2UK C2 N1 DOUB N N 40 2UK C6 N1 SING N N 41 2UK C6 O6 DOUB N N 42 2UK CAN H1 SING N N 43 2UK CAN H2 SING N N 44 2UK CAA H3 SING N N 45 2UK CAA H4 SING N N 46 2UK CAA H5 SING N N 47 2UK NAU H6 SING N N 48 2UK CAP H7 SING N N 49 2UK CAP H8 SING N N 50 2UK CAO H9 SING N N 51 2UK CAO H10 SING N N 52 2UK CAQ H11 SING N N 53 2UK CAQ H12 SING N N 54 2UK N2 H13 SING N N 55 2UK N3 H14 SING N N 56 2UK C8 H15 SING N N 57 2UK "C1'" H16 SING N N 58 2UK "C2'" H17 SING N N 59 2UK "O2'" H18 SING N N 60 2UK "C3'" H19 SING N N 61 2UK "O3'" H20 SING N N 62 2UK "C4'" H21 SING N N 63 2UK "C5'" H22 SING N N 64 2UK "C5'" H23 SING N N 65 2UK O1A H24 SING N N 66 2UK O1B H25 SING N N 67 2UK N3B H26 SING N N 68 2UK O2G H27 SING N N 69 2UK O3G H28 SING N N 70 # 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 2UK SMILES ACDLabs 12.01 "O=P(O)(O)NP(=O)(O)OP(=O)(O)OCC3OC(n1cnc2c1NC(=NC2=O)NCCCNC(=O)CC)C(O)C3O" 2UK InChI InChI 1.03 "InChI=1S/C16H28N7O14P3/c1-2-9(24)17-4-3-5-18-16-20-13-10(14(27)21-16)19-7-23(13)15-12(26)11(25)8(36-15)6-35-40(33,34)37-39(31,32)22-38(28,29)30/h7-8,11-12,15,25-26H,2-6H2,1H3,(H,17,24)(H,33,34)(H2,18,20,21,27)(H4,22,28,29,30,31,32)/t8-,11-,12-,15-/m1/s1" 2UK InChIKey InChI 1.03 LHAYDHMOTPXJDJ-PMXXHBEXSA-N 2UK SMILES_CANONICAL CACTVS 3.385 "CCC(=O)NCCCNC1=NC(=O)c2ncn([C@@H]3O[C@H](CO[P](O)(=O)O[P](O)(=O)N[P](O)(O)=O)[C@@H](O)[C@H]3O)c2N1" 2UK SMILES CACTVS 3.385 "CCC(=O)NCCCNC1=NC(=O)c2ncn([CH]3O[CH](CO[P](O)(=O)O[P](O)(=O)N[P](O)(O)=O)[CH](O)[CH]3O)c2N1" 2UK 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)(NP(=O)(O)O)O)O)O)N1" 2UK SMILES "OpenEye OEToolkits" 1.9.2 "CCC(=O)NCCCNC1=NC(=O)c2c(n(cn2)C3C(C(C(O3)COP(=O)(O)OP(=O)(NP(=O)(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 2UK "SYSTEMATIC NAME" ACDLabs 12.01 "5'-O-[(R)-hydroxy{[(S)-hydroxy(phosphonoamino)phosphoryl]oxy}phosphoryl]-N-[3-(propanoylamino)propyl]guanosine" 2UK "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]oxy-oxidanyl-phosphoryl]amino]phosphonic 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 2UK "Create component" 2014-05-08 RCSB 2UK "Initial release" 2014-05-28 RCSB 2UK "Modify descriptor" 2014-09-05 RCSB #