data_6TW # _chem_comp.id 6TW _chem_comp.name "[(2~{R},3~{S},5~{R})-5-[2-[(3-acetamidonaphthalen-2-yl)amino]-6-oxidanylidene-1~{H}-purin-9-yl]-3-oxidanyl-oxolan-2-yl]methyl dihydrogen phosphite" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C22 H23 N6 O7 P" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2016-06-22 _chem_comp.pdbx_modified_date 2017-05-05 _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 514.428 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 6TW _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 5LCM _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site EBI # 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 6TW C2 C1 C 0 1 N N N 20.482 57.111 -31.439 2.405 2.159 -0.456 C2 6TW 1 6TW "C1'" C2 C 0 1 N N R 20.806 57.582 -27.067 -1.688 0.582 0.449 "C1'" 6TW 2 6TW "C2'" C3 C 0 1 N N N 20.409 56.634 -25.980 -1.584 0.231 1.949 "C2'" 6TW 3 6TW "C3'" C4 C 0 1 N N S 20.154 57.631 -24.880 -2.866 -0.583 2.234 "C3'" 6TW 4 6TW "C4'" C5 C 0 1 N N R 21.085 58.796 -25.196 -3.593 -0.627 0.872 "C4'" 6TW 5 6TW "O3'" O1 O 0 1 N N N 18.783 58.020 -24.940 -2.535 -1.903 2.671 "O3'" 6TW 6 6TW "O4'" O2 O 0 1 N N N 21.594 58.581 -26.474 -3.101 0.525 0.153 "O4'" 6TW 7 6TW "C5'" C6 C 0 1 N N N 22.302 58.968 -24.325 -5.107 -0.523 1.072 "C5'" 6TW 8 6TW C10 C7 C 0 1 Y N N 20.018 57.600 -36.310 3.341 -2.771 -0.390 C10 6TW 9 6TW C11 C8 C 0 1 Y N N 18.679 57.746 -35.843 4.466 -2.094 0.112 C11 6TW 10 6TW C12 C9 C 0 1 Y N N 18.407 57.803 -34.434 4.520 -0.732 0.048 C12 6TW 11 6TW C16 C10 C 0 1 Y N N 22.420 57.393 -35.731 1.151 -2.708 -1.457 C16 6TW 12 6TW C17 C11 C 0 1 Y N N 22.768 57.402 -37.064 1.102 -4.067 -1.391 C17 6TW 13 6TW C18 C12 C 0 1 Y N N 21.752 57.539 -38.005 2.147 -4.797 -0.830 C18 6TW 14 6TW C19 C13 C 0 1 Y N N 20.393 57.622 -37.650 3.251 -4.172 -0.335 C19 6TW 15 6TW C23 C14 C 0 1 N N N 16.437 58.018 -32.822 6.828 -0.695 0.627 C23 6TW 16 6TW C24 C15 C 0 1 N N N 17.019 58.814 -31.704 8.008 -0.010 1.266 C24 6TW 17 6TW C3 C16 C 0 1 Y N N 19.457 57.547 -33.548 3.464 0.005 -0.514 C3 6TW 18 6TW C4 C17 C 0 1 Y N N 21.491 56.932 -29.299 0.131 2.262 -0.065 C4 6TW 19 6TW C5 C18 C 0 1 Y N N 22.669 56.267 -29.876 0.152 3.652 -0.226 C5 6TW 20 6TW C6 C19 C 0 1 N N N 22.668 56.092 -31.311 1.385 4.281 -0.516 C6 6TW 21 6TW C7 C20 C 0 1 Y N N 20.711 57.529 -34.135 2.358 -0.626 -1.009 C7 6TW 22 6TW C8 C21 C 0 1 Y N N 22.895 56.442 -27.748 -1.896 3.086 0.201 C8 6TW 23 6TW C9 C22 C 0 1 Y N N 21.051 57.493 -35.417 2.275 -2.028 -0.957 C9 6TW 24 6TW N1 N1 N 0 1 N N N 21.589 56.462 -31.915 2.489 3.509 -0.624 N1 6TW 25 6TW N2 N2 N 0 1 N N N 19.354 57.524 -32.195 3.545 1.400 -0.566 N2 6TW 26 6TW N22 N3 N 0 1 N N N 17.077 57.841 -34.017 5.642 -0.060 0.549 N22 6TW 27 6TW N3 N4 N 0 1 N N N 20.484 57.314 -30.113 1.265 1.563 -0.186 N3 6TW 28 6TW N7 N5 N 0 1 Y N N 23.493 55.993 -28.873 -1.116 4.096 -0.052 N7 6TW 29 6TW N9 N6 N 0 1 Y N N 21.706 56.983 -28.013 -1.170 1.931 0.204 N9 6TW 30 6TW O25 O3 O 0 1 N N N 15.320 57.572 -32.615 6.946 -1.817 0.182 O25 6TW 31 6TW "O5'" O4 O 0 1 N N N 23.101 57.839 -24.360 -5.766 -0.682 -0.186 "O5'" 6TW 32 6TW O6 O5 O 0 1 N N N 23.556 55.552 -31.942 1.451 5.489 -0.665 O6 6TW 33 6TW OP1 O6 O 0 1 N N N 24.765 56.645 -22.986 -7.534 -0.450 -1.942 OP1 6TW 34 6TW OP2 O7 O 0 1 N N N 23.960 58.758 -22.155 -7.775 -2.172 -0.142 OP2 6TW 35 6TW P P1 P 0 1 N N N 24.260 57.976 -23.337 -7.366 -0.629 -0.350 P 6TW 36 6TW H1 H1 H 0 1 N N N 19.917 57.997 -27.563 -1.145 -0.148 -0.151 H1 6TW 37 6TW H2 H2 H 0 1 N N N 19.504 56.065 -26.239 -0.698 -0.374 2.139 H2 6TW 38 6TW H3 H3 H 0 1 N N N 21.220 55.936 -25.725 -1.566 1.138 2.554 H3 6TW 39 6TW H4 H4 H 0 1 N N N 20.409 57.197 -23.902 -3.482 -0.078 2.979 H4 6TW 40 6TW H5 H5 H 0 1 N N N 20.499 59.727 -25.171 -3.344 -1.544 0.338 H5 6TW 41 6TW H6 H6 H 0 1 N N N 18.602 58.650 -24.253 -2.026 -1.929 3.492 H6 6TW 42 6TW H7 H7 H 0 1 N N N 22.882 59.831 -24.684 -5.437 -1.304 1.757 H7 6TW 43 6TW H8 H8 H 0 1 N N N 21.980 59.149 -23.289 -5.352 0.454 1.489 H8 6TW 44 6TW H9 H9 H 0 1 N N N 17.866 57.814 -36.551 5.284 -2.650 0.546 H9 6TW 45 6TW H10 H10 H 0 1 N N N 23.168 57.312 -34.957 0.332 -2.155 -1.893 H10 6TW 46 6TW H11 H11 H 0 1 N N N 23.799 57.306 -37.370 0.237 -4.587 -1.776 H11 6TW 47 6TW H12 H12 H 0 1 N N N 22.018 57.583 -39.051 2.081 -5.873 -0.785 H12 6TW 48 6TW H13 H13 H 0 1 N N N 19.639 57.703 -38.419 4.054 -4.751 0.097 H13 6TW 49 6TW H14 H14 H 0 1 N N N 16.304 58.852 -30.869 8.873 -0.674 1.237 H14 6TW 50 6TW H15 H15 H 0 1 N N N 17.953 58.342 -31.366 8.236 0.906 0.722 H15 6TW 51 6TW H16 H16 H 0 1 N N N 17.230 59.836 -32.052 7.771 0.232 2.302 H16 6TW 52 6TW H17 H17 H 0 1 N N N 21.540 57.547 -33.443 1.552 -0.050 -1.439 H17 6TW 53 6TW H18 H18 H 0 1 N N N 23.325 56.372 -26.760 -2.959 3.152 0.383 H18 6TW 54 6TW H19 H19 H 0 1 N N N 21.557 56.238 -32.889 3.346 3.918 -0.822 H19 6TW 55 6TW H20 H20 H 0 1 N N N 18.504 57.792 -31.742 4.405 1.832 -0.680 H20 6TW 56 6TW H21 H21 H 0 1 N N N 16.438 57.706 -34.774 5.565 0.862 0.840 H21 6TW 57 6TW H22 H22 H 0 1 N N N 25.474 56.730 -22.360 -8.453 -0.397 -2.237 H22 6TW 58 6TW H23 H23 H 0 1 N N N 24.724 58.786 -21.591 -8.726 -2.339 -0.208 H23 6TW 59 # 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 6TW C18 C19 DOUB Y N 1 6TW C18 C17 SING Y N 2 6TW C19 C10 SING Y N 3 6TW C17 C16 DOUB Y N 4 6TW C10 C11 DOUB Y N 5 6TW C10 C9 SING Y N 6 6TW C11 C12 SING Y N 7 6TW C16 C9 SING Y N 8 6TW C9 C7 DOUB Y N 9 6TW C12 N22 SING N N 10 6TW C12 C3 DOUB Y N 11 6TW C7 C3 SING Y N 12 6TW N22 C23 SING N N 13 6TW C3 N2 SING N N 14 6TW C23 O25 DOUB N N 15 6TW C23 C24 SING N N 16 6TW N2 C2 SING N N 17 6TW O6 C6 DOUB N N 18 6TW N1 C2 SING N N 19 6TW N1 C6 SING N N 20 6TW C2 N3 DOUB N N 21 6TW C6 C5 SING N N 22 6TW N3 C4 SING N N 23 6TW C5 C4 DOUB Y N 24 6TW C5 N7 SING Y N 25 6TW C4 N9 SING Y N 26 6TW N7 C8 DOUB Y N 27 6TW N9 C8 SING Y N 28 6TW N9 "C1'" SING N N 29 6TW "C1'" "O4'" SING N N 30 6TW "C1'" "C2'" SING N N 31 6TW "O4'" "C4'" SING N N 32 6TW "C2'" "C3'" SING N N 33 6TW "C4'" "C3'" SING N N 34 6TW "C4'" "C5'" SING N N 35 6TW "O3'" "C3'" SING N N 36 6TW "O5'" "C5'" SING N N 37 6TW "O5'" P SING N N 38 6TW P OP1 SING N N 39 6TW P OP2 SING N N 40 6TW "C1'" H1 SING N N 41 6TW "C2'" H2 SING N N 42 6TW "C2'" H3 SING N N 43 6TW "C3'" H4 SING N N 44 6TW "C4'" H5 SING N N 45 6TW "O3'" H6 SING N N 46 6TW "C5'" H7 SING N N 47 6TW "C5'" H8 SING N N 48 6TW C11 H9 SING N N 49 6TW C16 H10 SING N N 50 6TW C17 H11 SING N N 51 6TW C18 H12 SING N N 52 6TW C19 H13 SING N N 53 6TW C24 H14 SING N N 54 6TW C24 H15 SING N N 55 6TW C24 H16 SING N N 56 6TW C7 H17 SING N N 57 6TW C8 H18 SING N N 58 6TW N1 H19 SING N N 59 6TW N2 H20 SING N N 60 6TW N22 H21 SING N N 61 6TW OP1 H22 SING N N 62 6TW OP2 H23 SING N N 63 # 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 6TW InChI InChI 1.03 "InChI=1S/C22H23N6O7P/c1-11(29)24-14-6-12-4-2-3-5-13(12)7-15(14)25-22-26-20-19(21(31)27-22)23-10-28(20)18-8-16(30)17(35-18)9-34-36(32)33/h2-7,10,16-18,30,32-33H,8-9H2,1H3,(H,24,29)(H2,25,26,27,31)/t16-,17+,18+/m0/s1" 6TW InChIKey InChI 1.03 PHWBALFMSFTYFU-RCCFBDPRSA-N 6TW SMILES_CANONICAL CACTVS 3.385 "CC(=O)Nc1cc2ccccc2cc1NC3=Nc4n(cnc4C(=O)N3)[C@H]5C[C@H](O)[C@@H](COP(O)O)O5" 6TW SMILES CACTVS 3.385 "CC(=O)Nc1cc2ccccc2cc1NC3=Nc4n(cnc4C(=O)N3)[CH]5C[CH](O)[CH](COP(O)O)O5" 6TW SMILES_CANONICAL "OpenEye OEToolkits" 2.0.5 "CC(=O)Nc1cc2ccccc2cc1NC3=Nc4c(ncn4[C@H]5C[C@@H]([C@H](O5)COP(O)O)O)C(=O)N3" 6TW SMILES "OpenEye OEToolkits" 2.0.5 "CC(=O)Nc1cc2ccccc2cc1NC3=Nc4c(ncn4C5CC(C(O5)COP(O)O)O)C(=O)N3" # 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 6TW "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.5 "[(2~{R},3~{S},5~{R})-5-[2-[(3-acetamidonaphthalen-2-yl)amino]-6-oxidanylidene-1~{H}-purin-9-yl]-3-oxidanyl-oxolan-2-yl]methyl dihydrogen phosphite" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 6TW "Create component" 2016-06-22 EBI 6TW "Initial release" 2017-05-10 RCSB #