data_6CK # _chem_comp.id 6CK _chem_comp.name "[(2R,3S,4R,5R)-5-(2-amino-6-oxo-1,6-dihydro-9H-purin-9-yl)-3,4-dihydroxytetrahydrofuran-2-yl]methyl (2R,3S,4R,5S,6R)-3,4,5-trihydroxy-6-(trifluoromethyl)tetrahydro-2H-pyran-2-yl dihydrogen diphosphate (non-preferred name)" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C16 H22 F3 N5 O15 P2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2016-03-11 _chem_comp.pdbx_modified_date 2016-08-12 _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 643.313 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 6CK _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 5IN4 _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 6CK N01 N1 N 0 1 N N N -54.236 10.070 45.972 9.461 -1.956 2.162 N01 6CK 1 6CK C02 C1 C 0 1 N N N -55.416 9.292 46.096 8.456 -2.140 1.246 C02 6CK 2 6CK N03 N2 N 0 1 N N N -55.519 8.441 47.135 7.499 -1.243 1.160 N03 6CK 3 6CK C04 C2 C 0 1 Y N N -56.710 7.722 47.216 6.499 -1.380 0.281 C04 6CK 4 6CK N05 N3 N 0 1 Y N N -57.079 6.798 48.142 5.395 -0.635 -0.032 N05 6CK 5 6CK C06 C3 C 0 1 Y N N -58.348 6.314 47.779 4.729 -1.288 -1.028 C06 6CK 6 6CK N07 N4 N 0 1 Y N N -58.768 6.923 46.632 5.361 -2.382 -1.339 N07 6CK 7 6CK C08 C4 C 0 1 Y N N -57.749 7.804 46.260 6.467 -2.496 -0.563 C08 6CK 8 6CK C09 C5 C 0 1 N N N -57.621 8.684 45.209 7.503 -3.454 -0.460 C09 6CK 9 6CK O10 O1 O 0 1 N N N -58.441 8.895 44.275 7.514 -4.441 -1.175 O10 6CK 10 6CK N11 N5 N 0 1 N N N -56.420 9.436 45.118 8.482 -3.244 0.447 N11 6CK 11 6CK C12 C6 C 0 1 N N R -56.284 6.371 49.296 4.999 0.631 0.590 C12 6CK 12 6CK O13 O2 O 0 1 N N N -56.106 4.943 49.175 3.602 0.901 0.348 O13 6CK 13 6CK C14 C7 C 0 1 N N R -55.864 4.344 50.462 3.413 2.316 0.517 C14 6CK 14 6CK C15 C8 C 0 1 N N N -56.782 3.069 50.666 2.344 2.818 -0.455 C15 6CK 15 6CK O16 O3 O 0 1 N N N -58.087 3.440 50.545 1.078 2.258 -0.102 O16 6CK 16 6CK P17 P1 P 0 1 N N N -59.135 2.187 50.138 -0.277 2.571 -0.914 P17 6CK 17 6CK O18 O4 O 0 1 N N N -60.516 2.725 50.320 -0.079 2.250 -2.345 O18 6CK 18 6CK O19 O5 O 0 1 N N N -58.699 0.994 50.858 -0.647 4.130 -0.759 O19 6CK 19 6CK O20 O6 O 0 1 N N N -58.818 2.024 48.594 -1.476 1.673 -0.323 O20 6CK 20 6CK P21 P2 P 0 1 N N N -59.640 1.415 47.326 -2.905 1.202 -0.894 P21 6CK 21 6CK O22 O7 O 0 1 N N N -60.255 0.131 47.754 -2.701 -0.052 -1.884 O22 6CK 22 6CK O23 O8 O 0 1 N N N -58.829 1.536 46.120 -3.534 2.318 -1.635 O23 6CK 23 6CK O24 O9 O 0 1 N N N -60.966 2.468 47.159 -3.856 0.768 0.331 O24 6CK 24 6CK C25 C9 C 0 1 N N R -60.787 3.684 46.740 -5.226 0.399 0.161 C25 6CK 25 6CK O26 O10 O 0 1 N N N -61.228 3.617 45.375 -5.316 -1.009 -0.064 O26 6CK 26 6CK C27 C10 C 0 1 N N R -61.245 4.833 44.749 -6.648 -1.482 -0.274 C27 6CK 27 6CK C28 C11 C 0 1 N N S -62.363 5.738 45.316 -7.493 -1.193 0.969 C28 6CK 28 6CK O29 O11 O 0 1 N N N -63.583 5.036 45.203 -6.954 -1.900 2.088 O29 6CK 29 6CK C30 C12 C 0 1 N N R -61.989 5.957 46.814 -7.468 0.312 1.255 C30 6CK 30 6CK O31 O12 O 0 1 N N N -63.052 6.606 47.460 -8.193 0.582 2.456 O31 6CK 31 6CK C32 C13 C 0 1 N N S -61.783 4.586 47.526 -6.014 0.765 1.422 C32 6CK 32 6CK O33 O13 O 0 1 N N N -61.173 4.850 48.796 -5.974 2.180 1.617 O33 6CK 33 6CK C34 C14 C 0 1 N N N -61.422 4.675 43.209 -6.619 -2.990 -0.531 C34 6CK 34 6CK F35 F1 F 0 1 N N N -61.670 5.831 42.620 -7.923 -3.454 -0.736 F35 6CK 35 6CK F36 F2 F 0 1 N N N -62.494 3.855 42.981 -5.846 -3.255 -1.668 F36 6CK 36 6CK F37 F3 F 0 1 N N N -60.367 4.072 42.687 -6.060 -3.641 0.574 F37 6CK 37 6CK C38 C15 C 0 1 N N S -56.295 5.458 51.486 4.761 2.998 0.212 C38 6CK 38 6CK O39 O14 O 0 1 N N N -55.151 5.996 52.033 5.216 3.737 1.347 O39 6CK 39 6CK C40 C16 C 0 1 N N R -57.015 6.542 50.660 5.721 1.822 -0.089 C40 6CK 40 6CK O41 O15 O 0 1 N N N -56.757 7.844 51.109 7.003 2.046 0.502 O41 6CK 41 6CK H1 H1 H 0 1 N N N -53.504 9.980 46.647 9.458 -1.173 2.734 H1 6CK 42 6CK H2 H2 H 0 1 N N N -54.136 10.709 45.209 10.172 -2.612 2.240 H2 6CK 43 6CK H3 H3 H 0 1 N N N -58.908 5.570 48.327 3.814 -0.947 -1.490 H3 6CK 44 6CK H4 H4 H 0 1 N N N -56.286 10.070 44.357 9.203 -3.887 0.536 H4 6CK 45 6CK H5 H5 H 0 1 N N N -55.317 6.894 49.325 5.210 0.614 1.660 H5 6CK 46 6CK H6 H6 H 0 1 N N N -54.807 4.078 50.608 3.111 2.530 1.543 H6 6CK 47 6CK H7 H7 H 0 1 N N N -56.541 2.314 49.903 2.287 3.906 -0.403 H7 6CK 48 6CK H8 H8 H 0 1 N N N -56.610 2.646 51.667 2.605 2.516 -1.470 H8 6CK 49 6CK H9 H9 H 0 1 N N N -59.409 0.676 51.403 -0.790 4.411 0.155 H9 6CK 50 6CK H10 H10 H 0 1 N N N -60.032 -0.551 47.131 -2.293 -0.822 -1.464 H10 6CK 51 6CK H11 H11 H 0 1 N N N -59.759 4.064 46.834 -5.642 0.932 -0.695 H11 6CK 52 6CK H12 H12 H 0 1 N N N -60.288 5.350 44.916 -7.082 -0.975 -1.135 H12 6CK 53 6CK H13 H13 H 0 1 N N N -62.383 6.701 44.785 -8.520 -1.513 0.794 H13 6CK 54 6CK H14 H14 H 0 1 N N N -64.290 5.571 45.545 -6.935 -2.861 1.974 H14 6CK 55 6CK H15 H15 H 0 1 N N N -61.060 6.543 46.875 -7.925 0.848 0.424 H15 6CK 56 6CK H16 H16 H 0 1 N N N -62.832 6.743 48.374 -8.218 1.518 2.698 H16 6CK 57 6CK H17 H17 H 0 1 N N N -62.749 4.072 47.636 -5.573 0.264 2.284 H17 6CK 58 6CK H18 H18 H 0 1 N N N -60.989 4.029 49.237 -5.082 2.537 1.725 H18 6CK 59 6CK H19 H19 H 0 1 N N N -56.975 5.034 52.240 4.670 3.651 -0.656 H19 6CK 60 6CK H20 H20 H 0 1 N N N -55.386 6.673 52.657 6.061 4.187 1.210 H20 6CK 61 6CK H21 H21 H 0 1 N N N -58.088 6.319 50.562 5.813 1.659 -1.163 H21 6CK 62 6CK H22 H22 H 0 1 N N N -57.190 7.983 51.943 7.494 2.781 0.110 H22 6CK 63 # 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 6CK F35 C34 SING N N 1 6CK F37 C34 SING N N 2 6CK F36 C34 SING N N 3 6CK C34 C27 SING N N 4 6CK O10 C09 DOUB N N 5 6CK C27 C28 SING N N 6 6CK C27 O26 SING N N 7 6CK N11 C09 SING N N 8 6CK N11 C02 SING N N 9 6CK O29 C28 SING N N 10 6CK C09 C08 SING N N 11 6CK C28 C30 SING N N 12 6CK O26 C25 SING N N 13 6CK N01 C02 SING N N 14 6CK C02 N03 DOUB N N 15 6CK O23 P21 DOUB N N 16 6CK C08 N07 SING Y N 17 6CK C08 C04 DOUB Y N 18 6CK N07 C06 DOUB Y N 19 6CK C25 O24 SING N N 20 6CK C25 C32 SING N N 21 6CK C30 O31 SING N N 22 6CK C30 C32 SING N N 23 6CK N03 C04 SING N N 24 6CK O24 P21 SING N N 25 6CK C04 N05 SING Y N 26 6CK P21 O22 SING N N 27 6CK P21 O20 SING N N 28 6CK C32 O33 SING N N 29 6CK C06 N05 SING Y N 30 6CK N05 C12 SING N N 31 6CK O20 P17 SING N N 32 6CK O13 C12 SING N N 33 6CK O13 C14 SING N N 34 6CK C12 C40 SING N N 35 6CK P17 O18 DOUB N N 36 6CK P17 O16 SING N N 37 6CK P17 O19 SING N N 38 6CK C14 C15 SING N N 39 6CK C14 C38 SING N N 40 6CK O16 C15 SING N N 41 6CK C40 O41 SING N N 42 6CK C40 C38 SING N N 43 6CK C38 O39 SING N N 44 6CK N01 H1 SING N N 45 6CK N01 H2 SING N N 46 6CK C06 H3 SING N N 47 6CK N11 H4 SING N N 48 6CK C12 H5 SING N N 49 6CK C14 H6 SING N N 50 6CK C15 H7 SING N N 51 6CK C15 H8 SING N N 52 6CK O19 H9 SING N N 53 6CK O22 H10 SING N N 54 6CK C25 H11 SING N N 55 6CK C27 H12 SING N N 56 6CK C28 H13 SING N N 57 6CK O29 H14 SING N N 58 6CK C30 H15 SING N N 59 6CK O31 H16 SING N N 60 6CK C32 H17 SING N N 61 6CK O33 H18 SING N N 62 6CK C38 H19 SING N N 63 6CK O39 H20 SING N N 64 6CK C40 H21 SING N N 65 6CK O41 H22 SING N N 66 # 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 6CK SMILES ACDLabs 12.01 "NC4=Nc3n(C1C(C(C(O1)COP(=O)(O)OP(O)(=O)OC2C(C(C(C(O2)C(F)(F)F)O)O)O)O)O)cnc3C(=O)N4" 6CK InChI InChI 1.03 "InChI=1S/C16H22F3N5O15P2/c17-16(18,19)10-7(27)6(26)9(29)14(37-10)38-41(33,34)39-40(31,32)35-1-3-5(25)8(28)13(36-3)24-2-21-4-11(24)22-15(20)23-12(4)30/h2-3,5-10,13-14,25-29H,1H2,(H,31,32)(H,33,34)(H3,20,22,23,30)/t3-,5-,6-,7+,8-,9+,10-,13-,14-/m1/s1" 6CK InChIKey InChI 1.03 CBLFMUIUVZLPER-KLZHJQHWSA-N 6CK SMILES_CANONICAL CACTVS 3.385 "NC1=Nc2n(cnc2C(=O)N1)[C@@H]3O[C@H](CO[P](O)(=O)O[P](O)(=O)O[C@H]4O[C@H]([C@@H](O)[C@@H](O)[C@@H]4O)C(F)(F)F)[C@@H](O)[C@H]3O" 6CK SMILES CACTVS 3.385 "NC1=Nc2n(cnc2C(=O)N1)[CH]3O[CH](CO[P](O)(=O)O[P](O)(=O)O[CH]4O[CH]([CH](O)[CH](O)[CH]4O)C(F)(F)F)[CH](O)[CH]3O" 6CK SMILES_CANONICAL "OpenEye OEToolkits" 2.0.4 "c1nc2c(n1[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)OP(=O)(O)O[C@@H]4[C@H]([C@@H]([C@@H]([C@@H](O4)C(F)(F)F)O)O)O)O)O)N=C(NC2=O)N" 6CK SMILES "OpenEye OEToolkits" 2.0.4 "c1nc2c(n1C3C(C(C(O3)COP(=O)(O)OP(=O)(O)OC4C(C(C(C(O4)C(F)(F)F)O)O)O)O)O)N=C(NC2=O)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 6CK "SYSTEMATIC NAME" ACDLabs 12.01 "[(2R,3S,4R,5R)-5-(2-amino-6-oxo-1,6-dihydro-9H-purin-9-yl)-3,4-dihydroxytetrahydrofuran-2-yl]methyl (2R,3S,4R,5S,6R)-3,4,5-trihydroxy-6-(trifluoromethyl)tetrahydro-2H-pyran-2-yl dihydrogen diphosphate (non-preferred name)" 6CK "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.4 "[[(2~{R},3~{S},4~{R},5~{R})-5-(2-azanyl-6-oxidanylidene-1~{H}-purin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl] [(2~{R},3~{S},4~{R},5~{S},6~{R})-3,4,5-tris(oxidanyl)-6-(trifluoromethyl)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 6CK "Create component" 2016-03-11 RCSB 6CK "Initial release" 2016-08-17 RCSB #