data_JHZ # _chem_comp.id JHZ _chem_comp.name "(2R,4S,6R)-4-amino-4,6-dimethyl-5-oxotetrahydro-2H-pyran-2-yl [(2R,3S,5R)-3-hydroxy-5-(5-methyl-2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)tetrahydrofuran-2-yl]methyl dihydrogen diphosphate (non-preferred name)" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C17 H27 N3 O13 P2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2010-06-08 _chem_comp.pdbx_modified_date 2012-05-16 _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 543.356 _chem_comp.one_letter_code ? _chem_comp.three_letter_code JHZ _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 3NDJ _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 JHZ P P P 0 1 N N N 21.966 12.796 -2.682 -0.224 1.935 -0.666 P JHZ 1 JHZ C1 C1 C 0 1 N N R 20.703 14.404 1.362 -5.159 -0.375 0.157 C1 JHZ 2 JHZ O1 O1 O 0 1 N N N 19.671 14.301 0.393 -3.812 0.037 0.400 O1 JHZ 3 JHZ C2 C2 C 0 1 N N N 20.039 14.939 2.662 -6.025 -0.021 1.369 C2 JHZ 4 JHZ P2 P2 P 0 1 N N N 19.792 13.105 -0.674 -2.808 0.487 -0.776 P2 JHZ 5 JHZ C3 C3 C 0 1 N N S 20.013 16.483 2.704 -7.475 -0.435 1.086 C3 JHZ 6 JHZ N3 N3 N 0 1 N N N 18.746 16.892 3.311 -8.280 -0.291 2.306 N3 JHZ 7 JHZ C4 C4 C 0 1 N N N 20.146 17.094 1.319 -7.468 -1.885 0.645 C4 JHZ 8 JHZ O4 O4 O 0 1 N N N 19.524 18.068 0.912 -8.228 -2.688 1.131 O4 JHZ 9 JHZ C5 C5 C 0 1 N N R 21.156 16.558 0.354 -6.478 -2.292 -0.426 C5 JHZ 10 JHZ O5 O5 O 0 1 N N N 21.650 15.363 0.958 -5.189 -1.786 -0.064 O5 JHZ 11 JHZ C6 C6 C 0 1 N N N 22.325 17.493 0.071 -6.904 -1.704 -1.772 C6 JHZ 12 JHZ C1X C1X C 0 1 N N R 24.136 7.429 -3.253 4.994 0.200 1.407 C1X JHZ 13 JHZ N11 N11 N 0 1 N N N 25.118 7.461 -4.363 5.758 -0.798 0.655 N11 JHZ 14 JHZ O1P O1P O 0 1 N N N 23.351 13.370 -2.644 -0.649 3.484 -0.551 O1P JHZ 15 JHZ C2X C2X C 0 1 N N N 24.712 8.089 -2.011 5.742 1.547 1.400 C2X JHZ 16 JHZ C21 C21 C 0 1 N N N 25.548 6.307 -4.900 5.945 -0.637 -0.667 C21 JHZ 17 JHZ O21 O21 O 0 1 N N N 25.140 5.200 -4.524 5.477 0.337 -1.224 O21 JHZ 18 JHZ O2P O2P O 0 1 N N N 21.213 12.918 -3.976 0.062 1.606 -2.080 O2P JHZ 19 JHZ C3X C3X C 0 1 N N S 23.532 8.802 -1.351 4.738 2.536 0.758 C3X JHZ 20 JHZ O3X O3X O 0 1 N N N 22.865 7.978 -0.365 4.754 3.792 1.439 O3X JHZ 21 JHZ N31 N31 N 0 1 N N N 26.434 6.339 -5.927 6.643 -1.539 -1.382 N31 JHZ 22 JHZ C3M C3M C 0 1 N N N 21.129 17.061 3.615 -8.056 0.442 -0.025 C3M JHZ 23 JHZ O3P O3P O 0 1 N N N 19.871 11.792 0.052 -2.511 -0.770 -1.738 O3P JHZ 24 JHZ C4X C4X C 0 1 N N R 22.557 9.060 -2.497 3.386 1.809 0.971 C4X JHZ 25 JHZ O4X O4X O 0 1 N N N 22.928 8.129 -3.505 3.718 0.417 0.781 O4X JHZ 26 JHZ C41 C41 C 0 1 N N N 26.953 7.501 -6.333 7.169 -2.624 -0.779 C41 JHZ 27 JHZ O41 O41 O 0 1 N N N 27.827 7.448 -7.361 7.801 -3.441 -1.425 O41 JHZ 28 JHZ O4P O4P O 0 1 N N N 18.603 13.207 -1.560 -3.427 1.576 -1.564 O4P JHZ 29 JHZ C5X C5X C 0 1 N N N 22.600 10.395 -3.206 2.358 2.268 -0.065 C5X JHZ 30 JHZ O5X O5X O 0 1 N N N 21.966 11.250 -2.268 1.092 1.672 0.224 O5X JHZ 31 JHZ C51 C51 C 0 1 N N N 26.541 8.709 -5.824 6.979 -2.806 0.612 C51 JHZ 32 JHZ C5A C5A C 0 1 N N N 27.026 10.049 -6.282 7.556 -4.011 1.310 C5A JHZ 33 JHZ C61 C61 C 0 1 N N N 25.573 8.641 -4.815 6.280 -1.883 1.306 C61 JHZ 34 JHZ OPP OPP O 0 1 N N N 21.201 13.401 -1.388 -1.427 1.008 -0.132 OPP JHZ 35 JHZ H1 H1 H 0 1 N N N 21.170 13.428 1.561 -5.542 0.138 -0.725 H1 JHZ 36 JHZ H2 H2 H 0 1 N N N 19.006 14.565 2.713 -5.658 -0.552 2.247 H2 JHZ 37 JHZ H2A H2A H 0 1 N N N 20.606 14.569 3.529 -5.981 1.054 1.546 H2A JHZ 38 JHZ HN3 HN3 H 0 1 N N N 18.702 17.890 3.351 -9.238 -0.559 2.140 HN3 JHZ 39 JHZ HN3A HN3A H 0 0 N N N 17.986 16.547 2.760 -7.882 -0.821 3.066 HN3A JHZ 40 JHZ H5 H5 H 0 1 N N N 20.655 16.321 -0.596 -6.440 -3.379 -0.495 H5 JHZ 41 JHZ H6 H6 H 0 1 N N N 23.011 17.017 -0.645 -6.740 -0.626 -1.766 H6 JHZ 42 JHZ H6A H6A H 0 1 N N N 21.947 18.434 -0.355 -6.314 -2.157 -2.569 H6A JHZ 43 JHZ H6B H6B H 0 1 N N N 22.861 17.704 1.008 -7.961 -1.910 -1.941 H6B JHZ 44 JHZ H1X H1X H 0 1 N N N 23.910 6.380 -3.012 4.850 -0.138 2.433 H1X JHZ 45 JHZ HO1P HO1P H 0 0 N N N 23.561 13.747 -3.490 -0.852 3.770 0.350 HO1P JHZ 46 JHZ H2X H2X H 0 1 N N N 25.134 7.333 -1.333 5.984 1.855 2.417 H2X JHZ 47 JHZ H2XA H2XA H 0 0 N N N 25.494 8.812 -2.286 6.647 1.478 0.796 H2XA JHZ 48 JHZ H3X H3X H 0 1 N N N 23.863 9.756 -0.915 4.946 2.668 -0.303 H3X JHZ 49 JHZ HO3X HO3X H 0 0 N N N 22.142 8.462 0.016 5.608 4.244 1.411 HO3X JHZ 50 JHZ HN31 HN31 H 0 0 N N N 26.700 5.489 -6.382 6.768 -1.408 -2.335 HN31 JHZ 51 JHZ H3M H3M H 0 1 N N N 21.072 18.160 3.614 -7.364 0.468 -0.867 H3M JHZ 52 JHZ H3MA H3MA H 0 0 N N N 20.995 16.688 4.641 -9.010 0.029 -0.352 H3MA JHZ 53 JHZ H3MB H3MB H 0 0 N N N 22.112 16.745 3.236 -8.208 1.453 0.353 H3MB JHZ 54 JHZ HO3P HO3P H 0 0 N N N 19.130 11.250 -0.191 -2.104 -1.523 -1.287 HO3P JHZ 55 JHZ H4X H4X H 0 1 N N N 21.532 8.866 -2.149 3.013 1.980 1.981 H4X JHZ 56 JHZ H5X H5X H 0 1 N N N 23.636 10.712 -3.399 2.266 3.353 -0.029 H5X JHZ 57 JHZ H5XA H5XA H 0 0 N N N 22.044 10.361 -4.155 2.684 1.964 -1.060 H5XA JHZ 58 JHZ H5A H5A H 0 1 N N N 26.527 10.838 -5.700 8.086 -4.631 0.587 H5A JHZ 59 JHZ H5AA H5AA H 0 0 N N N 28.114 10.116 -6.133 8.249 -3.684 2.085 H5AA JHZ 60 JHZ H5AB H5AB H 0 0 N N N 26.793 10.178 -7.349 6.750 -4.589 1.763 H5AB JHZ 61 JHZ H61 H61 H 0 1 N N N 25.184 9.555 -4.392 6.125 -2.005 2.368 H61 JHZ 62 # 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 JHZ O2P P DOUB N N 1 JHZ P O1P SING N N 2 JHZ P O5X SING N N 3 JHZ P OPP SING N N 4 JHZ O1 C1 SING N N 5 JHZ O5 C1 SING N N 6 JHZ C1 C2 SING N N 7 JHZ C1 H1 SING N N 8 JHZ P2 O1 SING N N 9 JHZ C2 C3 SING N N 10 JHZ C2 H2 SING N N 11 JHZ C2 H2A SING N N 12 JHZ O4P P2 DOUB N N 13 JHZ OPP P2 SING N N 14 JHZ P2 O3P SING N N 15 JHZ C4 C3 SING N N 16 JHZ C3 N3 SING N N 17 JHZ C3 C3M SING N N 18 JHZ N3 HN3 SING N N 19 JHZ N3 HN3A SING N N 20 JHZ C5 C4 SING N N 21 JHZ O4 C4 DOUB N N 22 JHZ C6 C5 SING N N 23 JHZ C5 O5 SING N N 24 JHZ C5 H5 SING N N 25 JHZ C6 H6 SING N N 26 JHZ C6 H6A SING N N 27 JHZ C6 H6B SING N N 28 JHZ N11 C1X SING N N 29 JHZ O4X C1X SING N N 30 JHZ C1X C2X SING N N 31 JHZ C1X H1X SING N N 32 JHZ C21 N11 SING N N 33 JHZ C61 N11 SING N N 34 JHZ O1P HO1P SING N N 35 JHZ C2X C3X SING N N 36 JHZ C2X H2X SING N N 37 JHZ C2X H2XA SING N N 38 JHZ N31 C21 SING N N 39 JHZ C21 O21 DOUB N N 40 JHZ C4X C3X SING N N 41 JHZ C3X O3X SING N N 42 JHZ C3X H3X SING N N 43 JHZ O3X HO3X SING N N 44 JHZ C41 N31 SING N N 45 JHZ N31 HN31 SING N N 46 JHZ C3M H3M SING N N 47 JHZ C3M H3MA SING N N 48 JHZ C3M H3MB SING N N 49 JHZ O3P HO3P SING N N 50 JHZ O4X C4X SING N N 51 JHZ C5X C4X SING N N 52 JHZ C4X H4X SING N N 53 JHZ O41 C41 DOUB N N 54 JHZ C41 C51 SING N N 55 JHZ C5X O5X SING N N 56 JHZ C5X H5X SING N N 57 JHZ C5X H5XA SING N N 58 JHZ C5A C51 SING N N 59 JHZ C51 C61 DOUB N N 60 JHZ C5A H5A SING N N 61 JHZ C5A H5AA SING N N 62 JHZ C5A H5AB SING N N 63 JHZ C61 H61 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 JHZ SMILES ACDLabs 12.01 "O=C1C(=CN(C(=O)N1)C2OC(C(O)C2)COP(=O)(OP(=O)(OC3OC(C(=O)C(N)(C3)C)C)O)O)C" JHZ InChI InChI 1.03 "InChI=1S/C17H27N3O13P2/c1-8-6-20(16(24)19-15(8)23)12-4-10(21)11(31-12)7-29-34(25,26)33-35(27,28)32-13-5-17(3,18)14(22)9(2)30-13/h6,9-13,21H,4-5,7,18H2,1-3H3,(H,25,26)(H,27,28)(H,19,23,24)/t9-,10+,11-,12-,13-,17+/m1/s1" JHZ InChIKey InChI 1.03 LXNLHPYBLNFMEH-XXXNSVIPSA-N JHZ SMILES_CANONICAL CACTVS 3.370 "C[C@H]1O[C@@H](C[C@](C)(N)C1=O)O[P](O)(=O)O[P](O)(=O)OC[C@H]2O[C@H](C[C@@H]2O)N3C=C(C)C(=O)NC3=O" JHZ SMILES CACTVS 3.370 "C[CH]1O[CH](C[C](C)(N)C1=O)O[P](O)(=O)O[P](O)(=O)OC[CH]2O[CH](C[CH]2O)N3C=C(C)C(=O)NC3=O" JHZ SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "C[C@@H]1C(=O)[C@@](C[C@H](O1)OP(=O)(O)OP(=O)(O)OC[C@@H]2[C@H](C[C@@H](O2)N3C=C(C(=O)NC3=O)C)O)(C)N" JHZ SMILES "OpenEye OEToolkits" 1.7.6 "CC1C(=O)C(CC(O1)OP(=O)(O)OP(=O)(O)OCC2C(CC(O2)N3C=C(C(=O)NC3=O)C)O)(C)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 JHZ "SYSTEMATIC NAME" ACDLabs 12.01 "(2R,4S,6R)-4-amino-4,6-dimethyl-5-oxotetrahydro-2H-pyran-2-yl [(2R,3S,5R)-3-hydroxy-5-(5-methyl-2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)tetrahydrofuran-2-yl]methyl dihydrogen diphosphate (non-preferred name)" JHZ "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "[(2R,4S,6R)-4-azanyl-4,6-dimethyl-5-oxidanylidene-oxan-2-yl] [[(2R,3S,5R)-5-[5-methyl-2,4-bis(oxidanylidene)pyrimidin-1-yl]-3-oxidanyl-oxolan-2-yl]methoxy-oxidanyl-phosphoryl] 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 JHZ "Create component" 2010-06-08 RCSB JHZ "Modify descriptor" 2011-06-04 RCSB JHZ "Modify atom id" 2012-05-16 RCSB #