data_SSJ # _chem_comp.id SSJ _chem_comp.name ;2'-deoxy-5-[(1-hydroxy-2,2,5,5-tetramethyl-2,5-dihydro-1H-pyrrol-3-yl)ethynyl]uridine 5'-(tetrahydrogen triphosphate) ; _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C19 H28 N3 O15 P3" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2010-09-20 _chem_comp.pdbx_modified_date 2011-06-04 _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 631.358 _chem_comp.one_letter_code ? _chem_comp.three_letter_code SSJ _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 3OJU _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 SSJ N1 N1 N 0 1 N N N 19.019 -19.829 -7.121 2.003 -2.096 -0.063 N1 SSJ 1 SSJ C2 C2 C 0 1 N N N 18.533 -20.169 -5.845 1.800 -2.710 1.113 C2 SSJ 2 SSJ O2 O2 O 0 1 N N N 17.899 -21.239 -5.682 0.802 -3.389 1.260 O2 SSJ 3 SSJ N3 N3 N 0 1 N N N 18.744 -19.350 -4.815 2.668 -2.598 2.134 N3 SSJ 4 SSJ C4 C4 C 0 1 N N N 19.418 -18.207 -4.983 3.784 -1.852 2.001 C4 SSJ 5 SSJ O4 O4 O 0 1 N N N 19.600 -17.461 -3.995 4.574 -1.747 2.921 O4 SSJ 6 SSJ C5 C5 C 0 1 N N N 19.910 -17.842 -6.227 4.028 -1.169 0.720 C5 SSJ 7 SSJ C6 C6 C 0 1 N N N 19.704 -18.689 -7.313 3.106 -1.323 -0.281 C6 SSJ 8 SSJ PA PA P 0 1 N N N 19.459 -16.409 -10.841 -4.666 -1.438 0.080 PA SSJ 9 SSJ PB PB P 0 1 N N N 16.783 -16.292 -11.858 -6.152 1.066 0.637 PB SSJ 10 SSJ PG PG P 0 1 N N N 16.920 -13.867 -13.393 -7.703 3.405 -0.314 PG SSJ 11 SSJ "C1'" C1* C 0 1 N N R 18.742 -20.782 -8.200 1.022 -2.263 -1.138 C1* SSJ 12 SSJ O1A O1A O 0 1 N N N 20.261 -15.568 -9.873 -5.769 -2.408 -0.580 O1A SSJ 13 SSJ O1B O1B O 0 1 N N N 17.337 -17.015 -13.057 -7.375 0.307 0.980 O1B SSJ 14 SSJ O1G O1G O 0 1 N N N 18.100 -14.616 -13.943 -9.091 2.730 -0.773 O1G SSJ 15 SSJ "C2'" C2* C 0 1 N N N 17.334 -20.489 -8.701 0.985 -3.736 -1.590 C2* SSJ 16 SSJ O2A O2A O 0 1 N N N 19.856 -16.452 -12.291 -4.550 -1.734 1.525 O2A SSJ 17 SSJ O2B O2B O 0 1 N N N 15.639 -16.974 -11.156 -5.475 1.631 1.984 O2B SSJ 18 SSJ O2G O2G O 0 1 N N N 15.799 -13.640 -14.378 -7.849 3.951 1.054 O2G SSJ 19 SSJ "C3'" C3* C 0 1 N N S 17.576 -19.623 -9.921 -0.484 -4.167 -1.361 C3* SSJ 20 SSJ "O3'" O3* O 0 1 N N N 16.532 -19.756 -10.892 -0.951 -4.978 -2.440 O3* SSJ 21 SSJ C30 C30 C 0 1 N N N 20.544 -16.723 -6.308 5.196 -0.365 0.526 C30 SSJ 22 SSJ C31 C31 C 0 1 N N N 21.095 -15.678 -6.247 6.155 0.294 0.367 C31 SSJ 23 SSJ C32 C32 C 0 1 N N N 21.682 -14.569 -6.181 7.323 1.099 0.172 C32 SSJ 24 SSJ C33 C33 C 0 1 N N N 22.727 -14.209 -6.940 8.279 1.306 1.079 C33 SSJ 25 SSJ C34 C34 C 0 1 N N N 23.367 -12.962 -6.369 9.335 2.210 0.485 C34 SSJ 26 SSJ N35 N35 N 0 1 N N N 22.425 -12.576 -5.335 9.115 2.166 -0.979 N35 SSJ 27 SSJ C36 C36 C 0 1 N N N 21.364 -13.533 -5.139 7.675 1.843 -1.095 C36 SSJ 28 SSJ C37 C37 C 0 1 N N N 24.740 -13.309 -5.817 9.162 3.639 1.004 C37 SSJ 29 SSJ C38 C38 C 0 1 N N N 23.464 -11.866 -7.423 10.732 1.688 0.828 C38 SSJ 30 SSJ C39 C39 C 0 1 N N N 20.007 -12.904 -5.383 7.426 0.956 -2.317 C39 SSJ 31 SSJ O3A O3A O 0 1 N N N 17.895 -16.025 -10.712 -5.113 0.096 -0.120 O3A SSJ 32 SSJ O3B O3B O 0 1 N N N 16.275 -14.803 -12.239 -6.536 2.296 -0.327 O3B SSJ 33 SSJ O3G O3G O 0 1 N N N 17.334 -12.601 -12.690 -7.324 4.596 -1.329 O3G SSJ 34 SSJ "C4'" C4* C 0 1 N N R 18.908 -20.137 -10.447 -1.222 -2.804 -1.334 C4* SSJ 35 SSJ "O4'" O4* O 0 1 N N N 19.626 -20.643 -9.316 -0.291 -1.928 -0.658 O4* SSJ 36 SSJ C40 C40 C 0 1 N N N 21.490 -14.129 -3.744 6.854 3.131 -1.198 C40 SSJ 37 SSJ O41 O41 O 0 1 N N N 22.495 -11.397 -4.585 9.417 3.459 -1.594 O41 SSJ 38 SSJ "C5'" C5* C 0 1 N N N 19.694 -19.016 -11.094 -2.528 -2.914 -0.545 C5* SSJ 39 SSJ "O5'" O5* O 0 1 N N N 19.479 -17.896 -10.247 -3.243 -1.680 -0.633 O5* SSJ 40 SSJ HN3 HN3 H 0 1 N N N 18.396 -19.592 -3.909 2.490 -3.056 2.970 HN3 SSJ 41 SSJ H6 H6 H 0 1 N N N 20.087 -18.435 -8.290 3.251 -0.837 -1.234 H6 SSJ 42 SSJ "H1'" H1* H 0 1 N N N 18.869 -21.797 -7.797 1.283 -1.623 -1.981 H1* SSJ 43 SSJ HO1A HO1A H 0 0 N N N 20.970 -15.139 -10.338 -5.898 -2.270 -1.528 HO1A SSJ 44 SSJ HO1G HO1G H 0 0 N N N 17.942 -14.832 -14.854 -9.068 2.351 -1.662 HO1G SSJ 45 SSJ "H2'" H2* H 0 1 N N N 16.795 -21.412 -8.959 1.247 -3.818 -2.645 H2* SSJ 46 SSJ "H2'A" H2*A H 0 0 N N N 16.735 -19.964 -7.943 1.661 -4.338 -0.982 H2*A SSJ 47 SSJ HO2B HO2B H 0 0 N N N 15.436 -17.790 -11.599 -4.666 2.139 1.834 HO2B SSJ 48 SSJ "H3'" H3* H 0 1 N N N 17.590 -18.548 -9.686 -0.593 -4.687 -0.410 H3* SSJ 49 SSJ "HO3'" HO3* H 0 0 N N N 16.720 -19.199 -11.638 -0.459 -5.803 -2.553 HO3* SSJ 50 SSJ H33 H33 H 0 1 N N N 23.061 -14.730 -7.825 8.295 0.895 2.077 H33 SSJ 51 SSJ H37 H37 H 0 1 N N N 25.208 -12.404 -5.401 9.375 3.665 2.073 H37 SSJ 52 SSJ H37A H37A H 0 0 N N N 24.636 -14.065 -5.025 9.851 4.302 0.480 H37A SSJ 53 SSJ H37B H37B H 0 0 N N N 25.370 -13.709 -6.625 8.137 3.967 0.829 H37B SSJ 54 SSJ H38 H38 H 0 1 N N N 23.932 -10.973 -6.982 10.845 0.674 0.446 H38 SSJ 55 SSJ H38A H38A H 0 0 N N N 24.075 -12.221 -8.266 11.483 2.334 0.372 H38A SSJ 56 SSJ H38B H38B H 0 0 N N N 22.456 -11.612 -7.782 10.863 1.686 1.910 H38B SSJ 57 SSJ H39 H39 H 0 1 N N N 19.805 -12.153 -4.605 6.369 0.693 -2.365 H39 SSJ 58 SSJ H39A H39A H 0 0 N N N 20.000 -12.420 -6.371 7.707 1.496 -3.221 H39A SSJ 59 SSJ H39B H39B H 0 0 N N N 19.231 -13.683 -5.350 8.023 0.048 -2.234 H39B SSJ 60 SSJ HO3G HO3G H 0 0 N N N 16.803 -11.877 -13.001 -7.985 5.301 -1.372 HO3G SSJ 61 SSJ "H4'" H4* H 0 1 N N N 18.752 -20.916 -11.208 -1.412 -2.450 -2.347 H4* SSJ 62 SSJ H40 H40 H 0 1 N N N 21.255 -13.360 -2.994 6.974 3.712 -0.283 H40 SSJ 63 SSJ H40A H40A H 0 0 N N N 20.788 -14.970 -3.640 7.203 3.716 -2.049 H40A SSJ 64 SSJ H40B H40B H 0 0 N N N 22.518 -14.488 -3.590 5.802 2.881 -1.335 H40B SSJ 65 SSJ "H5'" H5* H 0 1 N N N 20.763 -19.266 -11.158 -3.137 -3.717 -0.961 H5* SSJ 66 SSJ "H5'A" H5*A H 0 0 N N N 19.335 -18.817 -12.115 -2.305 -3.131 0.499 H5*A SSJ 67 SSJ HO41 HO41 H 0 0 N N N 21.770 -11.367 -3.972 10.329 3.753 -1.464 HO41 SSJ 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 SSJ N1 C2 SING N N 1 SSJ C2 O2 DOUB N N 2 SSJ C2 N3 SING N N 3 SSJ N3 HN3 SING N N 4 SSJ C4 N3 SING N N 5 SSJ C4 O4 DOUB N N 6 SSJ C5 C4 SING N N 7 SSJ C6 N1 SING N N 8 SSJ C6 C5 DOUB N N 9 SSJ C6 H6 SING N N 10 SSJ PA O3A SING N N 11 SSJ PA "O5'" SING N N 12 SSJ PA O1A SING N N 13 SSJ PB O2B SING N N 14 SSJ PB O3A SING N N 15 SSJ PG O3G SING N N 16 SSJ PG O3B SING N N 17 SSJ "C1'" N1 SING N N 18 SSJ "C1'" "H1'" SING N N 19 SSJ O1A HO1A SING N N 20 SSJ O1B PB DOUB N N 21 SSJ O1G PG SING N N 22 SSJ O1G HO1G SING N N 23 SSJ "C2'" "C1'" SING N N 24 SSJ "C2'" "H2'" SING N N 25 SSJ "C2'" "H2'A" SING N N 26 SSJ O2A PA DOUB N N 27 SSJ O2B HO2B SING N N 28 SSJ O2G PG DOUB N N 29 SSJ "C3'" "C2'" SING N N 30 SSJ "C3'" "H3'" SING N N 31 SSJ "O3'" "C3'" SING N N 32 SSJ "O3'" "HO3'" SING N N 33 SSJ C30 C5 SING N N 34 SSJ C30 C31 TRIP N N 35 SSJ C31 C32 SING N N 36 SSJ C32 C36 SING N N 37 SSJ C33 C32 DOUB N N 38 SSJ C33 C34 SING N N 39 SSJ C33 H33 SING N N 40 SSJ C34 C37 SING N N 41 SSJ C34 N35 SING N N 42 SSJ N35 C36 SING N N 43 SSJ N35 O41 SING N N 44 SSJ C36 C40 SING N N 45 SSJ C37 H37 SING N N 46 SSJ C37 H37A SING N N 47 SSJ C37 H37B SING N N 48 SSJ C38 C34 SING N N 49 SSJ C38 H38 SING N N 50 SSJ C38 H38A SING N N 51 SSJ C38 H38B SING N N 52 SSJ C39 C36 SING N N 53 SSJ C39 H39 SING N N 54 SSJ C39 H39A SING N N 55 SSJ C39 H39B SING N N 56 SSJ O3B PB SING N N 57 SSJ O3G HO3G SING N N 58 SSJ "C4'" "C3'" SING N N 59 SSJ "C4'" "O4'" SING N N 60 SSJ "C4'" "H4'" SING N N 61 SSJ "O4'" "C1'" SING N N 62 SSJ C40 H40 SING N N 63 SSJ C40 H40A SING N N 64 SSJ C40 H40B SING N N 65 SSJ "C5'" "C4'" SING N N 66 SSJ "C5'" "O5'" SING N N 67 SSJ "C5'" "H5'" SING N N 68 SSJ "C5'" "H5'A" SING N N 69 SSJ O41 HO41 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 SSJ SMILES ACDLabs 12.01 "O=P(O)(O)OP(=O)(O)OP(=O)(O)OCC3OC(N2C(=O)NC(=O)C(C#CC1=CC(N(O)C1(C)C)(C)C)=C2)CC3O" SSJ SMILES_CANONICAL CACTVS 3.370 "CC1(C)C=C(C#CC2=CN([C@H]3C[C@H](O)[C@@H](CO[P](O)(=O)O[P](O)(=O)O[P](O)(O)=O)O3)C(=O)NC2=O)C(C)(C)N1O" SSJ SMILES CACTVS 3.370 "CC1(C)C=C(C#CC2=CN([CH]3C[CH](O)[CH](CO[P](O)(=O)O[P](O)(=O)O[P](O)(O)=O)O3)C(=O)NC2=O)C(C)(C)N1O" SSJ SMILES_CANONICAL "OpenEye OEToolkits" 1.7.0 "CC1(C=C(C(N1O)(C)C)C#CC2=CN(C(=O)NC2=O)[C@H]3C[C@@H]([C@H](O3)CO[P@](=O)(O)O[P@@](=O)(O)OP(=O)(O)O)O)C" SSJ SMILES "OpenEye OEToolkits" 1.7.0 "CC1(C=C(C(N1O)(C)C)C#CC2=CN(C(=O)NC2=O)C3CC(C(O3)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O)C" SSJ InChI InChI 1.03 "InChI=1S/C19H28N3O15P3/c1-18(2)8-12(19(3,4)22(18)26)6-5-11-9-21(17(25)20-16(11)24)15-7-13(23)14(35-15)10-34-39(30,31)37-40(32,33)36-38(27,28)29/h8-9,13-15,23,26H,7,10H2,1-4H3,(H,30,31)(H,32,33)(H,20,24,25)(H2,27,28,29)/t13-,14+,15+/m0/s1" SSJ InChIKey InChI 1.03 GHJOELBEPYPBAG-RRFJBIMHSA-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 SSJ "SYSTEMATIC NAME" ACDLabs 12.01 ;2'-deoxy-5-[(1-hydroxy-2,2,5,5-tetramethyl-2,5-dihydro-1H-pyrrol-3-yl)ethynyl]uridine 5'-(tetrahydrogen triphosphate) ; SSJ "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.0 "[hydroxy-[[(2R,3S,5R)-3-hydroxy-5-[5-[2-(1-hydroxy-2,2,5,5-tetramethyl-pyrrol-3-yl)ethynyl]-2,4-dioxo-pyrimidin-1-yl]oxolan-2-yl]methoxy]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 SSJ "Create component" 2010-09-20 RCSB SSJ "Modify descriptor" 2011-06-04 RCSB #