data_E2K # _chem_comp.id E2K _chem_comp.name "4-[6-azanyl-9-[(2~{R},3~{R},4~{S},5~{R})-5-(azidomethyl)-3,4-bis(oxidanyl)oxolan-2-yl]purin-8-yl]sulfanylbutanoic acid" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C14 H18 N8 O5 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2018-02-13 _chem_comp.pdbx_modified_date 2019-03-08 _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 410.408 _chem_comp.one_letter_code ? _chem_comp.three_letter_code E2K _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 6FQ7 _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 E2K C4 C1 C 0 1 Y N N -16.383 13.888 41.745 2.534 1.608 -0.315 C4 E2K 1 E2K C5 C2 C 0 1 Y N N -15.931 12.680 41.230 1.730 2.756 -0.409 C5 E2K 2 E2K C6 C3 C 0 1 Y N N -16.867 11.663 41.036 2.362 3.992 -0.623 C6 E2K 3 E2K C8 C4 C 0 1 Y N N -14.256 14.022 41.412 0.403 1.062 -0.081 C8 E2K 4 E2K N1 N1 N 0 1 Y N N -18.154 11.900 41.361 3.687 4.017 -0.726 N1 E2K 5 E2K N3 N2 N 0 1 Y N N -17.688 14.052 42.034 3.852 1.731 -0.427 N3 E2K 6 E2K C2 C5 C 0 1 Y N N -18.549 13.069 41.841 4.401 2.911 -0.632 C2 E2K 7 E2K CAH C6 C 0 1 N N R -15.401 16.123 42.386 2.049 -0.852 0.058 CAH E2K 8 E2K CAJ C7 C 0 1 N N R -14.557 18.348 42.330 1.227 -3.016 -0.016 CAJ E2K 9 E2K CAK C8 C 0 1 N N N -13.274 18.483 41.548 -0.138 -3.708 0.002 CAK E2K 10 E2K CAO C9 C 0 1 N N S -14.847 17.816 43.763 1.728 -2.809 1.427 CAO E2K 11 E2K CAQ C10 C 0 1 N N R -14.581 16.333 43.656 1.926 -1.278 1.543 CAQ E2K 12 E2K CAU C11 C 0 1 N N N -11.773 13.529 42.577 -2.304 1.429 0.075 CAU E2K 13 E2K CAV C12 C 0 1 N N N -10.296 13.782 42.932 -3.698 0.827 0.261 CAV E2K 14 E2K CAW C13 C 0 1 N N N -9.240 13.757 41.794 -4.747 1.938 0.191 CAW E2K 15 E2K CAX C14 C 0 1 N N N -9.353 14.901 40.744 -6.121 1.345 0.374 CAX E2K 16 E2K N6 N3 N 0 1 N N N -16.529 10.472 40.535 1.621 5.159 -0.724 N6 E2K 17 E2K N7 N4 N 0 1 Y N N -14.605 12.791 41.029 0.442 2.360 -0.258 N7 E2K 18 E2K N9 N5 N 0 1 Y N N -15.339 14.707 41.857 1.674 0.554 -0.109 N9 E2K 19 E2K NAL N6 N 0 1 N N N -12.683 19.769 41.938 -0.551 -4.008 -1.372 NAL E2K 20 E2K NAM N7 N 1 1 N N N -12.105 19.995 43.078 -0.740 -5.071 -1.682 NAM E2K 21 E2K NAN N8 N -1 1 N N N -11.515 20.292 44.199 -0.928 -6.135 -1.993 NAN E2K 22 E2K OAI O1 O 0 1 N N N -14.683 17.032 41.555 1.111 -1.716 -0.619 OAI E2K 23 E2K OAP O2 O 0 1 N N N -16.158 18.143 44.215 2.967 -3.491 1.628 OAP E2K 24 E2K OAR O3 O 0 1 N N N -15.334 15.741 44.735 3.123 -0.972 2.262 OAR E2K 25 E2K OAY O4 O 0 1 N N N -9.500 14.611 39.531 -6.247 0.155 0.543 OAY E2K 26 E2K OAZ O5 O 0 1 N N N -9.191 16.071 41.169 -7.203 2.138 0.350 OAZ E2K 27 E2K SAT S1 S 0 1 N N N -12.569 14.623 41.352 -1.063 0.114 0.157 SAT E2K 28 E2K H1 H1 H 0 1 N N N -19.592 13.221 42.078 5.475 2.976 -0.722 H1 E2K 29 E2K H2 H2 H 0 1 N N N -16.444 16.437 42.541 3.062 -1.024 -0.308 H2 E2K 30 E2K H3 H3 H 0 1 N N N -15.314 19.081 42.013 1.942 -3.620 -0.573 H3 E2K 31 E2K H4 H4 H 0 1 N N N -13.484 18.473 40.468 -0.067 -4.635 0.571 H4 E2K 32 E2K H5 H5 H 0 1 N N N -12.589 17.659 41.796 -0.872 -3.051 0.467 H5 E2K 33 E2K H6 H6 H 0 1 N N N -14.102 18.255 44.443 0.982 -3.154 2.143 H6 E2K 34 E2K H7 H7 H 0 1 N N N -13.521 16.048 43.579 1.062 -0.808 2.012 H7 E2K 35 E2K H8 H8 H 0 1 N N N -12.350 13.610 43.510 -2.248 1.922 -0.896 H8 E2K 36 E2K H9 H9 H 0 1 N N N -11.843 12.502 42.190 -2.115 2.157 0.863 H9 E2K 37 E2K H10 H10 H 0 1 N N N -10.003 13.014 43.663 -3.888 0.098 -0.528 H10 E2K 38 E2K H11 H11 H 0 1 N N N -10.242 14.775 43.402 -3.754 0.334 1.231 H11 E2K 39 E2K H12 H12 H 0 1 N N N -9.339 12.799 41.262 -4.558 2.666 0.980 H12 E2K 40 E2K H13 H13 H 0 1 N N N -8.244 13.819 42.256 -4.691 2.431 -0.780 H13 E2K 41 E2K H14 H14 H 0 1 N N N -17.342 9.893 40.472 0.654 5.127 -0.646 H14 E2K 42 E2K H15 H15 H 0 1 N N N -16.135 10.593 39.624 2.068 6.006 -0.871 H15 E2K 43 E2K H17 H17 H 0 1 N N N -16.287 17.798 45.091 2.913 -4.449 1.509 H17 E2K 44 E2K H18 H18 H 0 1 N N N -14.858 15.849 45.550 3.095 -1.220 3.196 H18 E2K 45 E2K H19 H19 H 0 1 N N N -9.199 16.678 40.438 -8.062 1.712 0.472 H19 E2K 46 # # 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 E2K OAY CAX DOUB N N 1 E2K N6 C6 SING N N 2 E2K CAX OAZ SING N N 3 E2K CAX CAW SING N N 4 E2K N7 C5 SING Y N 5 E2K N7 C8 DOUB Y N 6 E2K C6 C5 DOUB Y N 7 E2K C6 N1 SING Y N 8 E2K C5 C4 SING Y N 9 E2K SAT C8 SING N N 10 E2K SAT CAU SING N N 11 E2K N1 C2 DOUB Y N 12 E2K C8 N9 SING Y N 13 E2K CAK NAL SING N N 14 E2K CAK CAJ SING N N 15 E2K OAI CAJ SING N N 16 E2K OAI CAH SING N N 17 E2K C4 N9 SING Y N 18 E2K C4 N3 DOUB Y N 19 E2K CAW CAV SING N N 20 E2K C2 N3 SING Y N 21 E2K N9 CAH SING N N 22 E2K NAL NAM DOUB N N 23 E2K CAJ CAO SING N N 24 E2K CAH CAQ SING N N 25 E2K CAU CAV SING N N 26 E2K NAM NAN DOUB N N 27 E2K CAQ CAO SING N N 28 E2K CAQ OAR SING N N 29 E2K CAO OAP SING N N 30 E2K C2 H1 SING N N 31 E2K CAH H2 SING N N 32 E2K CAJ H3 SING N N 33 E2K CAK H4 SING N N 34 E2K CAK H5 SING N N 35 E2K CAO H6 SING N N 36 E2K CAQ H7 SING N N 37 E2K CAU H8 SING N N 38 E2K CAU H9 SING N N 39 E2K CAV H10 SING N N 40 E2K CAV H11 SING N N 41 E2K CAW H12 SING N N 42 E2K CAW H13 SING N N 43 E2K N6 H14 SING N N 44 E2K N6 H15 SING N N 45 E2K OAP H17 SING N N 46 E2K OAR H18 SING N N 47 E2K OAZ H19 SING N N 48 # # 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 E2K InChI InChI 1.03 "InChI=1S/C14H18N8O5S/c15-11-8-12(18-5-17-11)22(14(20-8)28-3-1-2-7(23)24)13-10(26)9(25)6(27-13)4-19-21-16/h5-6,9-10,13,25-26H,1-4H2,(H,23,24)(H2,15,17,18)/t6-,9-,10-,13-/m1/s1" E2K InChIKey InChI 1.03 YDCJYDBENZTCNX-ZRFIDHNTSA-N E2K SMILES_CANONICAL CACTVS 3.385 "Nc1ncnc2n([C@@H]3O[C@H](CN=[N+]=[N-])[C@@H](O)[C@H]3O)c(SCCCC(O)=O)nc12" E2K SMILES CACTVS 3.385 "Nc1ncnc2n([CH]3O[CH](CN=[N+]=[N-])[CH](O)[CH]3O)c(SCCCC(O)=O)nc12" E2K SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "c1nc(c2c(n1)n(c(n2)SCCCC(=O)O)[C@H]3[C@@H]([C@@H]([C@H](O3)CN=[N+]=[N-])O)O)N" E2K SMILES "OpenEye OEToolkits" 2.0.6 "c1nc(c2c(n1)n(c(n2)SCCCC(=O)O)C3C(C(C(O3)CN=[N+]=[N-])O)O)N" # _pdbx_chem_comp_identifier.comp_id E2K _pdbx_chem_comp_identifier.type "SYSTEMATIC NAME" _pdbx_chem_comp_identifier.program "OpenEye OEToolkits" _pdbx_chem_comp_identifier.program_version 2.0.6 _pdbx_chem_comp_identifier.identifier "4-[6-azanyl-9-[(2~{R},3~{R},4~{S},5~{R})-5-(azidomethyl)-3,4-bis(oxidanyl)oxolan-2-yl]purin-8-yl]sulfanylbutanoic 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 E2K "Create component" 2018-02-13 RCSB E2K "Initial release" 2019-03-13 RCSB ##