data_7SG # _chem_comp.id 7SG _chem_comp.name ;(2R,3R,4S,5R,6R)-3,5-dihydroxy-4-[(E)-({3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyridin-4-yl}methylidene)amino]-6-methyltetrahydro-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 "C24 H35 N4 O19 P3" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2016-12-03 _chem_comp.pdbx_modified_date 2017-01-06 _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 776.471 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 7SG _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 5U24 _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 7SG O2P O1 O 0 1 N N N 20.538 0.135 6.649 2.893 5.155 1.089 O2P 7SG 1 7SG P P1 P 0 1 N N N 20.153 1.307 7.539 4.060 4.896 1.960 P 7SG 2 7SG O3P O2 O 0 1 N N N 21.336 2.172 7.886 4.805 6.286 2.288 O3P 7SG 3 7SG O1P O3 O 0 1 N N N 19.016 2.166 7.039 3.565 4.216 3.333 O1P 7SG 4 7SG O4P O4 O 0 1 N N N 19.613 0.757 8.945 5.082 3.904 1.209 O4P 7SG 5 7SG "C5'" C1 C 0 1 N N N 18.724 -0.355 9.052 4.692 2.630 0.693 "C5'" 7SG 6 7SG C5P C2 C 0 1 Y N N 17.943 -0.432 10.330 5.881 1.961 0.053 C5P 7SG 7 7SG C4P C3 C 0 1 Y N N 16.977 0.635 10.635 5.756 0.695 -0.529 C4P 7SG 8 7SG "C4'" C4 C 0 1 N N N 16.641 1.747 9.739 4.462 -0.015 -0.531 "C4'" 7SG 9 7SG C3P C5 C 0 1 Y N N 16.243 0.422 11.890 6.897 0.119 -1.111 C3P 7SG 10 7SG "O3'" O5 O 0 1 N N N 15.318 1.322 12.277 6.832 -1.107 -1.691 "O3'" 7SG 11 7SG C2P C6 C 0 1 Y N N 16.536 -0.742 12.753 8.091 0.825 -1.085 C2P 7SG 12 7SG "C2'" C7 C 0 1 N N N 15.741 -0.841 14.029 9.326 0.223 -1.705 "C2'" 7SG 13 7SG N1P N1 N 0 1 Y N N 17.500 -1.632 12.393 8.158 2.015 -0.524 N1P 7SG 14 7SG C6P C8 C 0 1 Y N N 18.136 -1.489 11.231 7.109 2.592 0.028 C6P 7SG 15 7SG O4 O6 O 0 1 N N N 18.133 13.092 3.343 -6.997 2.820 -4.762 O4 7SG 16 7SG C4 C9 C 0 1 N N N 17.113 13.145 4.075 -6.697 2.664 -3.592 C4 7SG 17 7SG N3 N2 N 0 1 N N N 16.561 14.317 4.463 -7.036 1.529 -2.948 N3 7SG 18 7SG C2 C10 C 0 1 N N N 15.473 14.387 5.235 -6.705 1.357 -1.655 C2 7SG 19 7SG O2 O7 O 0 1 N N N 15.017 15.524 5.553 -7.017 0.328 -1.088 O2 7SG 20 7SG C5 C11 C 0 1 N N N 16.506 11.878 4.523 -5.985 3.671 -2.896 C5 7SG 21 7SG C5M C12 C 0 1 N N N 17.106 10.537 4.157 -5.589 4.947 -3.594 C5M 7SG 22 7SG C6 C13 C 0 1 N N N 15.393 11.982 5.357 -5.666 3.473 -1.599 C6 7SG 23 7SG N1 N3 N 0 1 N N N 14.879 13.190 5.687 -6.033 2.308 -0.981 N1 7SG 24 7SG "C1'" C14 C 0 1 N N R 13.693 13.225 6.545 -5.686 2.093 0.426 "C1'" 7SG 25 7SG "O4'" O8 O 0 1 N N N 13.903 12.380 7.668 -4.978 0.844 0.583 "O4'" 7SG 26 7SG C2H C15 C 0 1 N N N 12.447 12.679 5.851 -6.965 1.931 1.276 C2H 7SG 27 7SG "C3'" C16 C 0 1 N N S 11.681 12.002 6.962 -6.589 0.856 2.320 "C3'" 7SG 28 7SG O3H O9 O 0 1 N N N 10.761 12.984 7.452 -6.675 1.391 3.643 O3H 7SG 29 7SG C4H C17 C 0 1 N N R 12.701 11.741 8.069 -5.126 0.496 1.977 C4H 7SG 30 7SG C5H C18 C 0 1 N N N 13.034 10.276 8.313 -4.884 -1.001 2.181 C5H 7SG 31 7SG "O5'" O10 O 0 1 N N N 13.459 9.736 7.066 -3.517 -1.305 1.899 "O5'" 7SG 32 7SG PA P2 P 0 1 N N N 12.732 8.486 6.390 -2.908 -2.792 2.011 PA 7SG 33 7SG O1A O11 O 0 1 N N N 11.242 8.768 6.227 -2.957 -3.278 3.545 O1A 7SG 34 7SG O2A O12 O 0 1 N N N 13.481 8.142 5.160 -3.706 -3.716 1.175 O2A 7SG 35 7SG O3A O13 O 0 1 N N N 12.847 7.210 7.359 -1.382 -2.787 1.498 O3A 7SG 36 7SG PB P3 P 0 1 N N N 11.818 6.619 8.453 -0.374 -3.928 0.977 PB 7SG 37 7SG O1B O14 O 0 1 N N N 10.520 6.065 7.911 -1.079 -4.810 0.021 O1B 7SG 38 7SG O2B O15 O 0 1 N N N 11.738 7.502 9.645 0.145 -4.799 2.228 O2B 7SG 39 7SG O3B O16 O 0 1 N N N 12.846 5.438 8.877 0.884 -3.240 0.245 O3B 7SG 40 7SG O4Q O17 O 0 1 N N N 15.449 2.172 7.093 3.664 -2.901 -3.195 O4Q 7SG 41 7SG C4Q C19 C 0 1 N N R 15.421 3.441 7.744 2.648 -2.157 -2.521 C4Q 7SG 42 7SG C5Q C20 C 0 1 N N R 14.593 4.412 6.940 1.345 -2.962 -2.513 C5Q 7SG 43 7SG O5Q O18 O 0 1 N N N 13.213 4.057 7.100 1.543 -4.178 -1.788 O5Q 7SG 44 7SG C6Q C21 C 0 1 N N N 14.753 4.501 5.439 0.936 -3.286 -3.951 C6Q 7SG 45 7SG C3Q C22 C 0 1 N N S 14.967 3.431 9.206 3.082 -1.889 -1.077 C3Q 7SG 46 7SG N3Q N4 N 0 1 N N N 15.547 2.349 9.993 4.367 -1.185 -1.075 N3Q 7SG 47 7SG C2Q C23 C 0 1 N N R 13.468 3.166 9.298 3.229 -3.225 -0.343 C2Q 7SG 48 7SG O2Q O19 O 0 1 N N N 13.033 3.326 10.632 3.564 -2.984 1.025 O2Q 7SG 49 7SG C1Q C24 C 0 1 N N R 12.689 4.116 8.401 1.904 -3.989 -0.419 C1Q 7SG 50 7SG H1 H1 H 0 1 N N N 22.118 1.819 7.477 4.247 6.933 2.742 H1 7SG 51 7SG H2 H2 H 0 1 N N N 18.703 1.826 6.209 4.280 4.018 3.954 H2 7SG 52 7SG H3 H3 H 0 1 N N N 18.008 -0.298 8.219 4.319 2.007 1.506 H3 7SG 53 7SG H4 H4 H 0 1 N N N 19.319 -1.276 8.962 3.907 2.764 -0.052 H4 7SG 54 7SG H5 H5 H 0 1 N N N 17.279 2.037 8.917 3.594 0.443 -0.080 H5 7SG 55 7SG H6 H6 H 0 1 N N N 14.934 1.047 13.101 6.609 -1.087 -2.631 H6 7SG 56 7SG H7 H7 H 0 1 N N N 16.065 -1.726 14.596 9.385 0.515 -2.753 H7 7SG 57 7SG H8 H8 H 0 1 N N N 15.905 0.063 14.634 10.209 0.582 -1.177 H8 7SG 58 7SG H9 H9 H 0 1 N N N 14.671 -0.932 13.788 9.276 -0.863 -1.633 H9 7SG 59 7SG H10 H10 H 0 1 N N N 18.857 -2.247 10.962 7.212 3.571 0.472 H10 7SG 60 7SG H11 H11 H 0 1 N N N 16.986 15.169 4.158 -7.521 0.833 -3.419 H11 7SG 61 7SG H12 H12 H 0 1 N N N 16.497 9.731 4.593 -5.935 4.918 -4.627 H12 7SG 62 7SG H13 H13 H 0 1 N N N 17.126 10.431 3.062 -6.043 5.796 -3.082 H13 7SG 63 7SG H14 H14 H 0 1 N N N 18.132 10.475 4.550 -4.504 5.049 -3.576 H14 7SG 64 7SG H15 H15 H 0 1 N N N 14.934 11.085 5.746 -5.122 4.229 -1.053 H15 7SG 65 7SG H16 H16 H 0 1 N N N 13.498 14.257 6.871 -5.083 2.921 0.798 H16 7SG 66 7SG H17 H17 H 0 1 N N N 11.856 13.495 5.409 -7.218 2.870 1.769 H17 7SG 67 7SG H18 H18 H 0 1 N N N 12.720 11.957 5.067 -7.795 1.588 0.657 H18 7SG 68 7SG H19 H19 H 0 1 N N N 11.194 11.075 6.626 -7.233 -0.017 2.219 H19 7SG 69 7SG H20 H20 H 0 1 N N N 10.247 12.612 8.159 -7.562 1.689 3.889 H20 7SG 70 7SG H21 H21 H 0 1 N N N 12.328 12.182 9.005 -4.438 1.079 2.589 H21 7SG 71 7SG H22 H22 H 0 1 N N N 12.143 9.740 8.673 -5.111 -1.269 3.213 H22 7SG 72 7SG H23 H23 H 0 1 N N N 13.840 10.190 9.057 -5.528 -1.568 1.508 H23 7SG 73 7SG H24 H24 H 0 1 N N N 11.000 8.677 5.313 -2.454 -2.717 4.152 H24 7SG 74 7SG H25 H25 H 0 1 N N N 10.830 7.596 9.910 0.617 -4.284 2.897 H25 7SG 75 7SG H26 H26 H 0 1 N N N 15.972 1.565 7.604 3.455 -3.108 -4.117 H26 7SG 76 7SG H27 H27 H 0 1 N N N 16.449 3.834 7.744 2.488 -1.210 -3.036 H27 7SG 77 7SG H28 H28 H 0 1 N N N 14.752 5.418 7.356 0.560 -2.377 -2.034 H28 7SG 78 7SG H29 H29 H 0 1 N N N 15.791 4.772 5.196 0.009 -3.860 -3.945 H29 7SG 79 7SG H30 H30 H 0 1 N N N 14.513 3.528 4.986 0.786 -2.359 -4.504 H30 7SG 80 7SG H31 H31 H 0 1 N N N 14.071 5.268 5.043 1.722 -3.870 -4.429 H31 7SG 81 7SG H32 H32 H 0 1 N N N 15.196 4.404 9.666 2.329 -1.279 -0.577 H32 7SG 82 7SG H33 H33 H 0 1 N N N 13.277 2.136 8.963 4.017 -3.814 -0.812 H33 7SG 83 7SG H34 H34 H 0 1 N N N 13.517 2.735 11.196 3.673 -3.789 1.551 H34 7SG 84 7SG H35 H35 H 0 1 N N N 11.628 3.827 8.407 2.016 -4.959 0.065 H35 7SG 85 # 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 7SG O4 C4 DOUB N N 1 7SG C4 N3 SING N N 2 7SG C4 C5 SING N N 3 7SG C5M C5 SING N N 4 7SG N3 C2 SING N N 5 7SG C5 C6 DOUB N N 6 7SG O2A PA DOUB N N 7 7SG C2 O2 DOUB N N 8 7SG C2 N1 SING N N 9 7SG C6 N1 SING N N 10 7SG C6Q C5Q SING N N 11 7SG N1 "C1'" SING N N 12 7SG C2H "C1'" SING N N 13 7SG C2H "C3'" SING N N 14 7SG O1A PA SING N N 15 7SG PA "O5'" SING N N 16 7SG PA O3A SING N N 17 7SG "C1'" "O4'" SING N N 18 7SG O2P P DOUB N N 19 7SG C5Q O5Q SING N N 20 7SG C5Q C4Q SING N N 21 7SG "C3'" O3H SING N N 22 7SG "C3'" C4H SING N N 23 7SG O1P P SING N N 24 7SG "O5'" C5H SING N N 25 7SG O4Q C4Q SING N N 26 7SG O5Q C1Q SING N N 27 7SG O3A PB SING N N 28 7SG P O3P SING N N 29 7SG P O4P SING N N 30 7SG "O4'" C4H SING N N 31 7SG C4Q C3Q SING N N 32 7SG O1B PB DOUB N N 33 7SG C4H C5H SING N N 34 7SG C1Q O3B SING N N 35 7SG C1Q C2Q SING N N 36 7SG PB O3B SING N N 37 7SG PB O2B SING N N 38 7SG O4P "C5'" SING N N 39 7SG "C5'" C5P SING N N 40 7SG C3Q C2Q SING N N 41 7SG C3Q N3Q SING N N 42 7SG C2Q O2Q SING N N 43 7SG "C4'" N3Q DOUB N N 44 7SG "C4'" C4P SING N N 45 7SG C5P C4P DOUB Y N 46 7SG C5P C6P SING Y N 47 7SG C4P C3P SING Y N 48 7SG C6P N1P DOUB Y N 49 7SG C3P "O3'" SING N N 50 7SG C3P C2P DOUB Y N 51 7SG N1P C2P SING Y N 52 7SG C2P "C2'" SING N N 53 7SG O3P H1 SING N N 54 7SG O1P H2 SING N N 55 7SG "C5'" H3 SING N N 56 7SG "C5'" H4 SING N N 57 7SG "C4'" H5 SING N N 58 7SG "O3'" H6 SING N N 59 7SG "C2'" H7 SING N N 60 7SG "C2'" H8 SING N N 61 7SG "C2'" H9 SING N N 62 7SG C6P H10 SING N N 63 7SG N3 H11 SING N N 64 7SG C5M H12 SING N N 65 7SG C5M H13 SING N N 66 7SG C5M H14 SING N N 67 7SG C6 H15 SING N N 68 7SG "C1'" H16 SING N N 69 7SG C2H H17 SING N N 70 7SG C2H H18 SING N N 71 7SG "C3'" H19 SING N N 72 7SG O3H H20 SING N N 73 7SG C4H H21 SING N N 74 7SG C5H H22 SING N N 75 7SG C5H H23 SING N N 76 7SG O1A H24 SING N N 77 7SG O2B H25 SING N N 78 7SG O4Q H26 SING N N 79 7SG C4Q H27 SING N N 80 7SG C5Q H28 SING N N 81 7SG C6Q H29 SING N N 82 7SG C6Q H30 SING N N 83 7SG C6Q H31 SING N N 84 7SG C3Q H32 SING N N 85 7SG C2Q H33 SING N N 86 7SG O2Q H34 SING N N 87 7SG C1Q H35 SING N N 88 # 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 7SG SMILES ACDLabs 12.01 "O=P(O)(OCc1c(c(O)c(C)nc1)\C=N\C4C(O)C(OC(OP(OP(OCC3OC(N2C(NC(=O)C(=C2)C)=O)CC3O)(O)=O)(O)=O)C4O)C)O" 7SG InChI InChI 1.03 ;InChI=1S/C24H35N4O19P3/c1-10-7-28(24(34)27-22(10)33)17-4-15(29)16(45-17)9-43-49(38,39)47-50(40,41)46-23-21(32)18(20(31)12(3)44-23)26-6-14-13(8-42-48(35,36)37)5-25-11(2)19(14)30/h5-7,12,15-18,20-21,23,29-32H,4,8-9H2,1-3H3,(H,38,39)(H,40,41)(H,27,33,34)(H2,35,36,37)/b26-6+/t12-,15+,16-,17-,18+,20+,21-,23-/m1/s1 ; 7SG InChIKey InChI 1.03 UJDWKFAFGYHSFM-QBLVGKJYSA-N 7SG SMILES_CANONICAL CACTVS 3.385 "C[C@H]1O[C@H](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)[C@H](O)[C@@H](N=Cc4c(O)c(C)ncc4CO[P](O)(O)=O)[C@H]1O" 7SG SMILES CACTVS 3.385 "C[CH]1O[CH](O[P](O)(=O)O[P](O)(=O)OC[CH]2O[CH](C[CH]2O)N3C=C(C)C(=O)NC3=O)[CH](O)[CH](N=Cc4c(O)c(C)ncc4CO[P](O)(O)=O)[CH]1O" 7SG SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "Cc1c(c(c(cn1)COP(=O)(O)O)/C=N/[C@H]2[C@H]([C@H](O[C@@H]([C@@H]2O)OP(=O)(O)OP(=O)(O)OC[C@@H]3[C@H](C[C@@H](O3)N4C=C(C(=O)NC4=O)C)O)C)O)O" 7SG SMILES "OpenEye OEToolkits" 2.0.6 "Cc1c(c(c(cn1)COP(=O)(O)O)C=NC2C(C(OC(C2O)OP(=O)(O)OP(=O)(O)OCC3C(CC(O3)N4C=C(C(=O)NC4=O)C)O)C)O)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 7SG "SYSTEMATIC NAME" ACDLabs 12.01 ;(2R,3R,4S,5R,6R)-3,5-dihydroxy-4-[(E)-({3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyridin-4-yl}methylidene)amino]-6-methyltetrahydro-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) ; 7SG "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 ;[[(2~{R},3~{S},5~{R})-5-[5-methyl-2,4-bis(oxidanylidene)pyrimidin-1-yl]-3-oxidanyl-oxolan-2-yl]methoxy-oxidanyl-phosphoryl] [(2~{R},3~{R},4~{S},5~{R},6~{R})-6-methyl-4-[(~{E})-[2-methyl-3-oxidanyl-5-(phosphonooxymethyl)pyridin-4-yl]methylideneamino]-3,5-bis(oxidanyl)oxan-2-yl] 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 7SG "Create component" 2016-12-03 RCSB 7SG "Initial release" 2017-01-11 RCSB #