data_SGT # _chem_comp.id SGT _chem_comp.name "2-amino-9-{2-deoxy-5-O-[(R)-hydroxy{[(R)-hydroxy(phosphonooxy)phosphoryl]oxy}phosphoryl]-beta-D-erythro-pentofuranosyl}-1,9-dihydro-6H-purine-6-thione" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C10 H16 N5 O12 P3 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2017-08-03 _chem_comp.pdbx_modified_date 2017-09-08 _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 523.247 _chem_comp.one_letter_code ? _chem_comp.three_letter_code SGT _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 5WNX _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 SGT PG P1 P 0 1 N N N -12.609 0.530 69.366 -6.691 -2.178 0.628 PG SGT 1 SGT O1G O1 O 0 1 N N N -11.387 0.076 70.128 -6.576 -3.121 -0.673 O1G SGT 2 SGT O2G O2 O 0 1 N N N -13.736 -0.443 69.405 -7.950 -1.403 0.566 O2G SGT 3 SGT O3G O3 O 0 1 N N N -13.125 1.813 69.942 -6.687 -3.091 1.954 O3G SGT 4 SGT O3B O4 O 0 1 N N N -12.204 0.740 67.847 -5.439 -1.167 0.669 O3B SGT 5 SGT PB P2 P 0 1 N N N -12.641 2.044 66.951 -5.095 0.218 -0.077 PB SGT 6 SGT O1B O5 O 0 1 N N N -12.567 1.628 65.507 -5.533 0.140 -1.488 O1B SGT 7 SGT O2B O6 O 0 1 N N N -14.028 2.551 67.301 -5.861 1.428 0.657 O2B SGT 8 SGT O3A O7 O 0 1 N N N -11.477 3.131 67.205 -3.506 0.476 -0.022 O3A SGT 9 SGT PA P3 P 0 1 N N N -11.593 4.565 67.921 -2.507 1.465 -0.806 PA SGT 10 SGT O1A O8 O 0 1 N N N -12.765 4.537 68.876 -2.274 0.918 -2.302 O1A SGT 11 SGT O2A O9 O 0 1 N N N -10.280 4.793 68.636 -3.098 2.821 -0.863 O2A SGT 12 SGT "O5'" O10 O 0 1 N N N -11.760 5.726 66.755 -1.096 1.527 -0.032 "O5'" SGT 13 SGT "C5'" C1 C 0 1 N N N -13.053 5.982 66.290 -0.033 2.398 -0.420 "C5'" SGT 14 SGT "C4'" C2 C 0 1 N N R -12.954 6.265 64.761 1.156 2.204 0.523 "C4'" SGT 15 SGT "O4'" O11 O 0 1 N N N -12.047 7.377 64.530 1.753 0.904 0.328 "O4'" SGT 16 SGT "C3'" C3 C 0 1 N N S -12.234 5.112 63.986 2.300 3.188 0.169 "C3'" SGT 17 SGT "O3'" O12 O 0 1 N N N -13.173 4.046 63.769 2.113 4.445 0.823 "O3'" SGT 18 SGT "C2'" C4 C 0 1 N N N -11.869 5.834 62.756 3.544 2.454 0.728 "C2'" SGT 19 SGT "C1'" C5 C 0 1 N N R -11.331 7.156 63.329 3.097 0.979 0.831 "C1'" SGT 20 SGT N9 N1 N 0 1 Y N N -9.883 7.092 63.618 3.980 0.133 0.024 N9 SGT 21 SGT C8 C6 C 0 1 Y N N -9.332 6.598 64.743 3.757 -0.271 -1.260 C8 SGT 22 SGT N7 N2 N 0 1 Y N N -7.999 6.651 64.657 4.747 -1.012 -1.667 N7 SGT 23 SGT C5 C7 C 0 1 Y N N -7.700 7.186 63.421 5.660 -1.126 -0.672 C5 SGT 24 SGT C6 C8 C 0 1 N N N -6.479 7.457 62.769 6.902 -1.791 -0.547 C6 SGT 25 SGT N1 N3 N 0 1 N N N -6.677 7.998 61.522 7.569 -1.691 0.624 N1 SGT 26 SGT C2 C9 C 0 1 N N N -7.882 8.206 60.961 7.048 -0.964 1.652 C2 SGT 27 SGT N2 N4 N 0 1 N N N -7.942 8.743 59.736 7.748 -0.879 2.830 N2 SGT 28 SGT N3 N5 N 0 1 N N N -9.053 7.947 61.544 5.896 -0.341 1.549 N3 SGT 29 SGT C4 C10 C 0 1 Y N N -8.888 7.453 62.772 5.181 -0.391 0.418 C4 SGT 30 SGT S6 S1 S 0 1 N N N -4.909 7.169 63.358 7.543 -2.702 -1.847 S6 SGT 31 SGT H1 H1 H 0 1 N N N -11.552 -0.777 70.512 -5.773 -3.659 -0.699 H1 SGT 32 SGT H2 H2 H 0 1 N N N -14.035 1.705 70.192 -7.416 -3.726 1.997 H2 SGT 33 SGT H3 H3 H 0 1 N N N -14.585 2.507 66.533 -5.622 1.538 1.587 H3 SGT 34 SGT H4 H4 H 0 1 N N N -12.454 4.670 69.764 -1.888 0.032 -2.341 H4 SGT 35 SGT H5 H5 H 0 1 N N N -13.472 6.858 66.808 0.272 2.168 -1.441 H5 SGT 36 SGT H6 H6 H 0 1 N N N -13.696 5.108 66.469 -0.373 3.433 -0.367 H6 SGT 37 SGT H7 H7 H 0 1 N N N -13.952 6.449 64.337 0.847 2.332 1.561 H7 SGT 38 SGT H8 H8 H 0 1 N N N -11.344 4.777 64.539 2.379 3.321 -0.910 H8 SGT 39 SGT H9 H9 H 0 1 N N N -13.367 3.621 64.596 2.803 5.094 0.633 H9 SGT 40 SGT H10 H10 H 0 1 N N N -12.745 6.001 62.113 4.385 2.550 0.041 H10 SGT 41 SGT H11 H11 H 0 1 N N N -11.095 5.297 62.189 3.807 2.843 1.711 H11 SGT 42 SGT H12 H12 H 0 1 N N N -11.529 7.963 62.608 3.124 0.656 1.872 H12 SGT 43 SGT H13 H13 H 0 1 N N N -9.885 6.216 65.589 2.890 -0.015 -1.850 H13 SGT 44 SGT H14 H14 H 0 1 N N N -5.868 8.256 60.994 8.422 -2.139 0.733 H14 SGT 45 SGT H15 H15 H 0 1 N N N -8.830 8.926 59.313 8.601 -1.333 2.921 H15 SGT 46 SGT H16 H16 H 0 1 N N N -7.099 8.961 59.244 7.391 -0.365 3.571 H16 SGT 47 # 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 SGT N2 C2 SING N N 1 SGT C2 N1 SING N N 2 SGT C2 N3 DOUB N N 3 SGT N1 C6 SING N N 4 SGT N3 C4 SING N N 5 SGT "C2'" "C1'" SING N N 6 SGT "C2'" "C3'" SING N N 7 SGT C6 S6 DOUB N N 8 SGT C6 C5 SING N N 9 SGT C4 C5 DOUB Y N 10 SGT C4 N9 SING Y N 11 SGT "C1'" N9 SING N N 12 SGT "C1'" "O4'" SING N N 13 SGT C5 N7 SING Y N 14 SGT N9 C8 SING Y N 15 SGT "O3'" "C3'" SING N N 16 SGT "C3'" "C4'" SING N N 17 SGT "O4'" "C4'" SING N N 18 SGT N7 C8 DOUB Y N 19 SGT "C4'" "C5'" SING N N 20 SGT O1B PB DOUB N N 21 SGT "C5'" "O5'" SING N N 22 SGT "O5'" PA SING N N 23 SGT PB O3A SING N N 24 SGT PB O2B SING N N 25 SGT PB O3B SING N N 26 SGT O3A PA SING N N 27 SGT O3B PG SING N N 28 SGT PA O2A DOUB N N 29 SGT PA O1A SING N N 30 SGT PG O2G DOUB N N 31 SGT PG O3G SING N N 32 SGT PG O1G SING N N 33 SGT O1G H1 SING N N 34 SGT O3G H2 SING N N 35 SGT O2B H3 SING N N 36 SGT O1A H4 SING N N 37 SGT "C5'" H5 SING N N 38 SGT "C5'" H6 SING N N 39 SGT "C4'" H7 SING N N 40 SGT "C3'" H8 SING N N 41 SGT "O3'" H9 SING N N 42 SGT "C2'" H10 SING N N 43 SGT "C2'" H11 SING N N 44 SGT "C1'" H12 SING N N 45 SGT C8 H13 SING N N 46 SGT N1 H14 SING N N 47 SGT N2 H15 SING N N 48 SGT N2 H16 SING N N 49 # 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 SGT SMILES ACDLabs 12.01 "P(=O)(O)(O)OP(OP(=O)(O)OCC1OC(CC1O)n2cnc3C(=S)NC(=Nc23)N)(O)=O" SGT InChI InChI 1.03 "InChI=1S/C10H16N5O12P3S/c11-10-13-8-7(9(31)14-10)12-3-15(8)6-1-4(16)5(25-6)2-24-29(20,21)27-30(22,23)26-28(17,18)19/h3-6,16H,1-2H2,(H,20,21)(H,22,23)(H2,17,18,19)(H3,11,13,14,31)/t4-,5+,6+/m0/s1" SGT InChIKey InChI 1.03 BXZRFHUVVWIHMV-KVQBGUIXSA-N SGT SMILES_CANONICAL CACTVS 3.385 "NC1=Nc2n(cnc2C(=S)N1)[C@H]3C[C@H](O)[C@@H](CO[P](O)(=O)O[P](O)(=O)O[P](O)(O)=O)O3" SGT SMILES CACTVS 3.385 "NC1=Nc2n(cnc2C(=S)N1)[CH]3C[CH](O)[CH](CO[P](O)(=O)O[P](O)(=O)O[P](O)(O)=O)O3" SGT SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "c1nc2c(n1[C@H]3C[C@@H]([C@H](O3)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O)N=C(NC2=S)N" SGT SMILES "OpenEye OEToolkits" 2.0.6 "c1nc2c(n1C3CC(C(O3)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O)N=C(NC2=S)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 SGT "SYSTEMATIC NAME" ACDLabs 12.01 "2-amino-9-{2-deoxy-5-O-[(R)-hydroxy{[(R)-hydroxy(phosphonooxy)phosphoryl]oxy}phosphoryl]-beta-D-erythro-pentofuranosyl}-1,9-dihydro-6H-purine-6-thione" SGT "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "[[(2~{R},3~{S},5~{R})-5-(2-azanyl-6-sulfanylidene-1~{H}-purin-9-yl)-3-oxidanyl-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 SGT "Create component" 2017-08-03 RCSB SGT "Initial release" 2017-09-13 RCSB #