data_1XE # _chem_comp.id 1XE _chem_comp.name "[5-(6-amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonooxy)furan-2-yl]methyl (3R)-4-{[3-({(E)-2-[(2,2-dihydroxyethyl)sulfanyl]ethenyl}amino)-3-oxopropyl]amino}-3-hydroxy-2,2-dimethyl-4-oxobutyl dihydrogen diphosphate" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C23 H34 N7 O18 P3 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2013-07-25 _chem_comp.pdbx_modified_date 2013-07-26 _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 821.538 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 1XE _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 4KVM _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 1XE N1A N1A N 0 1 Y N N -63.863 -12.746 -75.279 10.846 1.621 -0.621 N1A 1XE 1 1XE C2A C2A C 0 1 Y N N -64.479 -11.617 -74.906 9.690 1.554 -1.255 C2A 1XE 2 1XE N3A N3A N 0 1 Y N N -64.005 -10.400 -75.239 8.783 0.640 -0.977 N3A 1XE 3 1XE C4A C4A C 0 1 Y N N -62.869 -10.276 -75.979 9.003 -0.265 -0.029 C4A 1XE 4 1XE C5A C5A C 0 1 Y N N -62.216 -11.420 -76.379 10.219 -0.236 0.675 C5A 1XE 5 1XE C6A C6A C 0 1 Y N N -62.743 -12.687 -76.008 11.155 0.758 0.341 C6A 1XE 6 1XE N6A N6A N 0 1 N N N -62.063 -13.893 -76.423 12.370 0.836 1.000 N6A 1XE 7 1XE N7A N7A N 0 1 Y N N -61.138 -11.027 -77.087 10.187 -1.252 1.570 N7A 1XE 8 1XE C8A C8A C 0 1 Y N N -61.092 -9.698 -77.148 9.056 -1.889 1.464 C8A 1XE 9 1XE N9A N9A N 0 1 Y N N -62.140 -9.222 -76.485 8.290 -1.318 0.490 N9A 1XE 10 1XE C1B C1B C 0 1 Y N N -62.392 -7.857 -76.346 7.012 -1.729 0.094 C1B 1XE 11 1XE C2B C2B C 0 1 Y N N -63.535 -7.241 -75.839 6.318 -2.770 0.613 C2B 1XE 12 1XE O2B O2B O 0 1 N N N -64.744 -7.833 -75.336 6.727 -3.604 1.610 O2B 1XE 13 1XE C3B C3B C 0 1 Y N N -63.247 -5.834 -75.917 5.082 -2.823 -0.080 C3B 1XE 14 1XE O3B O3B O 0 1 N N N -64.037 -4.792 -75.566 4.076 -3.719 0.122 O3B 1XE 15 1XE P3B P3B P 0 1 N N N -65.304 -4.550 -76.435 2.994 -3.251 1.219 P3B 1XE 16 1XE O7A O7A O 0 1 N N N -65.673 -5.914 -77.168 2.220 -1.943 0.685 O7A 1XE 17 1XE O8A O8A O 0 1 N N N -66.441 -4.087 -75.573 1.934 -4.437 1.467 O8A 1XE 18 1XE O9A O9A O 0 1 N N N -64.990 -3.544 -77.455 3.684 -2.932 2.488 O9A 1XE 19 1XE C4B C4B C 0 1 Y N N -61.983 -5.733 -76.465 5.094 -1.817 -0.978 C4B 1XE 20 1XE O4B O4B O 0 1 Y N N -61.516 -6.935 -76.699 6.262 -1.155 -0.865 O4B 1XE 21 1XE C5B C5B C 0 1 N N N -61.286 -4.449 -76.723 3.984 -1.486 -1.943 C5B 1XE 22 1XE O5B O5B O 0 1 N N N -59.949 -4.295 -76.164 3.084 -0.558 -1.333 O5B 1XE 23 1XE P1A P1A P 0 1 N N N -59.624 -4.589 -74.599 1.778 0.016 -2.079 P1A 1XE 24 1XE O1A O1A O 0 1 N N N -60.909 -4.835 -73.783 0.744 -1.187 -2.352 O1A 1XE 25 1XE O2A O2A O 0 1 N N N -58.924 -3.436 -74.070 2.175 0.628 -3.368 O2A 1XE 26 1XE O3A O3A O 0 1 N N N -58.697 -5.862 -74.485 1.075 1.128 -1.151 O3A 1XE 27 1XE P2A P2A P 0 1 N N N -58.021 -6.214 -73.113 -0.035 2.264 -1.413 P2A 1XE 28 1XE O4A O4A O 0 1 N N N -58.901 -7.233 -72.275 -1.146 1.693 -2.208 O4A 1XE 29 1XE O5A O5A O 0 1 N N N -57.798 -4.924 -72.275 0.629 3.488 -2.221 O5A 1XE 30 1XE O6A O6A O 0 1 N N N -56.616 -6.874 -73.483 -0.602 2.796 -0.003 O6A 1XE 31 1XE CBP CBP C 0 1 N N N -55.391 -8.386 -75.123 -1.960 4.021 1.576 CBP 1XE 32 1XE CCP CCP C 0 1 N N N -56.459 -7.321 -74.860 -1.676 3.733 0.101 CCP 1XE 33 1XE CDP CDP C 0 1 N N N -55.689 -9.165 -76.331 -2.348 2.721 2.284 CDP 1XE 34 1XE CEP CEP C 0 1 N N N -54.045 -7.717 -75.278 -0.708 4.605 2.233 CEP 1XE 35 1XE CAP CAP C 0 1 N N R -55.317 -9.288 -73.864 -3.110 5.025 1.687 CAP 1XE 36 1XE OAP OAP O 0 1 N N N -56.524 -10.023 -73.848 -2.700 6.280 1.141 OAP 1XE 37 1XE C9P C9P C 0 1 N N N -54.197 -10.276 -73.804 -4.302 4.510 0.923 C9P 1XE 38 1XE O9P O9P O 0 1 N N N -54.420 -11.473 -74.134 -4.661 5.071 -0.090 O9P 1XE 39 1XE N8P N8P N 0 1 N N N -52.839 -9.911 -73.360 -4.969 3.425 1.365 N8P 1XE 40 1XE C7P C7P C 0 1 N N N -51.972 -11.122 -73.435 -6.066 2.867 0.572 C7P 1XE 41 1XE C6P C6P C 0 1 N N N -51.685 -11.921 -74.697 -6.649 1.649 1.293 C6P 1XE 42 1XE C5P C5P C 0 1 N N N -51.953 -11.454 -76.132 -7.778 1.075 0.477 C5P 1XE 43 1XE O5P O5P O 0 1 N N N -52.582 -12.201 -76.956 -8.086 1.588 -0.578 O5P 1XE 44 1XE N4P N4P N 0 1 N N N -51.506 -10.144 -76.658 -8.444 -0.010 0.919 N4P 1XE 45 1XE C3P C3P C 0 1 N N N -51.808 -9.773 -78.083 -9.494 -0.544 0.161 C3P 1XE 46 1XE C2P C2P C 0 1 N N N -50.784 -10.186 -79.091 -10.150 -1.611 0.596 C2P 1XE 47 1XE S1P S1P S 0 1 N N N -51.156 -10.089 -80.776 -11.470 -2.283 -0.358 S1P 1XE 48 1XE C1 C1 C 0 1 N N N -50.402 -8.657 -81.472 -12.021 -3.692 0.643 C1 1XE 49 1XE C2 C2 C 0 1 N N N -48.889 -8.476 -81.309 -13.184 -4.394 -0.061 C2 1XE 50 1XE O21 O21 O 0 1 N N N -48.489 -8.078 -80.076 -14.266 -3.475 -0.226 O21 1XE 51 1XE O1 O1 O 0 1 N Y N -47.941 -9.501 -81.620 -12.755 -4.859 -1.342 O1 1XE 52 1XE H1 H1 H 0 1 N N N -65.384 -11.684 -74.320 9.479 2.275 -2.030 H1 1XE 53 1XE H2 H2 H 0 1 N N N -62.560 -14.691 -76.082 12.583 0.200 1.701 H2 1XE 54 1XE H3 H3 H 0 1 N N N -62.024 -13.927 -77.422 13.007 1.527 0.761 H3 1XE 55 1XE H4 H4 H 0 1 N N N -60.336 -9.111 -77.648 8.768 -2.743 2.059 H4 1XE 56 1XE H5 H5 H 0 1 N N N -65.342 -7.148 -75.061 6.486 -3.306 2.497 H5 1XE 57 1XE H6 H6 H 0 1 N N N -65.614 -5.795 -78.109 1.745 -2.079 -0.146 H6 1XE 58 1XE H7 H7 H 0 1 N N N -66.730 -3.230 -75.863 1.251 -4.225 2.117 H7 1XE 59 1XE H8 H8 H 0 1 N N N -61.205 -4.329 -77.813 4.407 -1.043 -2.845 H8 1XE 60 1XE H9 H9 H 0 1 N N N -61.912 -3.644 -76.311 3.445 -2.397 -2.204 H9 1XE 61 1XE H10 H10 H 0 1 N N N -60.980 -4.180 -73.099 0.440 -1.635 -1.551 H10 1XE 62 1XE H11 H11 H 0 1 N N N -58.234 -5.012 -71.436 1.365 3.911 -1.758 H11 1XE 63 1XE H12 H12 H 0 1 N N N -56.208 -6.440 -75.469 -1.399 4.659 -0.404 H12 1XE 64 1XE H13 H13 H 0 1 N N N -57.425 -7.731 -75.189 -2.568 3.317 -0.367 H13 1XE 65 1XE H14 H14 H 0 1 N N N -56.669 -9.653 -76.221 -1.491 2.049 2.303 H14 1XE 66 1XE H15 H15 H 0 1 N N N -55.709 -8.495 -77.203 -2.660 2.943 3.305 H15 1XE 67 1XE H16 H16 H 0 1 N N N -54.912 -9.930 -76.474 -3.170 2.247 1.748 H16 1XE 68 1XE H17 H17 H 0 1 N N N -53.819 -7.132 -74.374 -0.479 5.571 1.783 H17 1XE 69 1XE H18 H18 H 0 1 N N N -53.269 -8.483 -75.422 -0.884 4.734 3.300 H18 1XE 70 1XE H19 H19 H 0 1 N N N -54.066 -7.048 -76.151 0.132 3.926 2.082 H19 1XE 71 1XE H20 H20 H 0 1 N N N -55.263 -8.636 -72.979 -3.379 5.155 2.735 H20 1XE 72 1XE H21 H21 H 0 1 N N N -56.333 -10.948 -73.949 -2.445 6.240 0.209 H21 1XE 73 1XE H22 H22 H 0 1 N N N -52.548 -9.003 -73.059 -4.722 3.015 2.208 H22 1XE 74 1XE H23 H23 H 0 1 N N N -52.413 -11.841 -72.729 -6.844 3.620 0.445 H23 1XE 75 1XE H24 H24 H 0 1 N N N -50.988 -10.800 -73.064 -5.691 2.564 -0.406 H24 1XE 76 1XE H25 H25 H 0 1 N N N -52.256 -12.855 -74.585 -5.871 0.896 1.419 H25 1XE 77 1XE H26 H26 H 0 1 N N N -50.608 -12.143 -74.661 -7.024 1.952 2.270 H26 1XE 78 1XE H27 H27 H 0 1 N N N -51.006 -9.510 -76.068 -8.198 -0.421 1.763 H27 1XE 79 1XE H28 H28 H 0 1 N N N -52.707 -9.242 -78.361 -9.769 -0.087 -0.778 H28 1XE 80 1XE H29 H29 H 0 1 N N N -49.817 -10.543 -78.768 -9.875 -2.069 1.535 H29 1XE 81 1XE H30 H30 H 0 1 N N N -50.885 -7.781 -81.015 -11.196 -4.393 0.769 H30 1XE 82 1XE H31 H31 H 0 1 N N N -50.613 -8.671 -82.551 -12.349 -3.338 1.620 H31 1XE 83 1XE H32 H32 H 0 1 N N N -47.543 -7.991 -80.062 -14.042 -2.695 -0.752 H32 1XE 84 1XE H33 H33 H 0 1 N N N -47.062 -9.183 -81.448 -13.442 -5.316 -1.846 H33 1XE 85 1XE H34 H34 H 0 1 N N N -48.645 -7.646 -81.988 -13.515 -5.241 0.541 H34 1XE 86 # 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 1XE C1 C2 SING N N 1 1XE C1 S1P SING N N 2 1XE C2 O21 SING N N 3 1XE S1P C2P SING N N 4 1XE C2P C3P DOUB N E 5 1XE C3P N4P SING N N 6 1XE O9A P3B DOUB N N 7 1XE O7A P3B SING N N 8 1XE C8A N7A DOUB Y N 9 1XE C8A N9A SING Y N 10 1XE N7A C5A SING Y N 11 1XE O5P C5P DOUB N N 12 1XE C5B C4B SING N N 13 1XE C5B O5B SING N N 14 1XE O4B C4B SING Y N 15 1XE O4B C1B SING Y N 16 1XE N4P C5P SING N N 17 1XE N9A C1B SING N N 18 1XE N9A C4A SING Y N 19 1XE C4B C3B DOUB Y N 20 1XE P3B O8A SING N N 21 1XE P3B O3B SING N N 22 1XE N6A C6A SING N N 23 1XE C5A C6A DOUB Y N 24 1XE C5A C4A SING Y N 25 1XE C1B C2B DOUB Y N 26 1XE CDP CBP SING N N 27 1XE O5B P1A SING N N 28 1XE C5P C6P SING N N 29 1XE C6A N1A SING Y N 30 1XE C4A N3A DOUB Y N 31 1XE C3B C2B SING Y N 32 1XE C3B O3B SING N N 33 1XE C2B O2B SING N N 34 1XE N1A C2A DOUB Y N 35 1XE CEP CBP SING N N 36 1XE N3A C2A SING Y N 37 1XE CBP CCP SING N N 38 1XE CBP CAP SING N N 39 1XE CCP O6A SING N N 40 1XE C6P C7P SING N N 41 1XE P1A O3A SING N N 42 1XE P1A O2A DOUB N N 43 1XE P1A O1A SING N N 44 1XE O3A P2A SING N N 45 1XE O9P C9P DOUB N N 46 1XE CAP OAP SING N N 47 1XE CAP C9P SING N N 48 1XE C9P N8P SING N N 49 1XE O6A P2A SING N N 50 1XE C7P N8P SING N N 51 1XE P2A O4A DOUB N N 52 1XE P2A O5A SING N N 53 1XE C2 O1 SING N N 54 1XE C2A H1 SING N N 55 1XE N6A H2 SING N N 56 1XE N6A H3 SING N N 57 1XE C8A H4 SING N N 58 1XE O2B H5 SING N N 59 1XE O7A H6 SING N N 60 1XE O8A H7 SING N N 61 1XE C5B H8 SING N N 62 1XE C5B H9 SING N N 63 1XE O1A H10 SING N N 64 1XE O5A H11 SING N N 65 1XE CCP H12 SING N N 66 1XE CCP H13 SING N N 67 1XE CDP H14 SING N N 68 1XE CDP H15 SING N N 69 1XE CDP H16 SING N N 70 1XE CEP H17 SING N N 71 1XE CEP H18 SING N N 72 1XE CEP H19 SING N N 73 1XE CAP H20 SING N N 74 1XE OAP H21 SING N N 75 1XE N8P H22 SING N N 76 1XE C7P H23 SING N N 77 1XE C7P H24 SING N N 78 1XE C6P H25 SING N N 79 1XE C6P H26 SING N N 80 1XE N4P H27 SING N N 81 1XE C3P H28 SING N N 82 1XE C2P H29 SING N N 83 1XE C1 H30 SING N N 84 1XE C1 H31 SING N N 85 1XE O21 H32 SING N N 86 1XE O1 H33 SING N N 87 1XE C2 H34 SING N N 88 # 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 1XE SMILES ACDLabs 12.01 "O=C(N\C=C\SCC(O)O)CCNC(=O)C(O)C(C)(C)COP(=O)(O)OP(=O)(O)OCc3oc(n2cnc1c(ncnc12)N)c(O)c3OP(=O)(O)O" 1XE InChI InChI 1.03 ;InChI=1S/C23H34N7O18P3S/c1-23(2,18(35)21(36)26-4-3-13(31)25-5-6-52-8-14(32)33)9-45-51(42,43)48-50(40,41)44-7-12-17(47-49(37,38)39)16(34)22(46-12)30-11-29-15-19(24)27-10-28-20(15)30/h5-6,10-11,14,18,32-35H,3-4,7-9H2,1-2H3,(H,25,31)(H,26,36)(H,40,41)(H,42,43)(H2,24,27,28)(H2,37,38,39)/b6-5+/t18-/m0/s1 ; 1XE InChIKey InChI 1.03 IWZWXZGRAJOFTE-QWNKOJSDSA-N 1XE SMILES_CANONICAL CACTVS 3.385 "CC(C)(CO[P](O)(=O)O[P](O)(=O)OCc1oc(n2cnc3c(N)ncnc23)c(O)c1O[P](O)(O)=O)[C@@H](O)C(=O)NCCC(=O)N/C=C/SCC(O)O" 1XE SMILES CACTVS 3.385 "CC(C)(CO[P](O)(=O)O[P](O)(=O)OCc1oc(n2cnc3c(N)ncnc23)c(O)c1O[P](O)(O)=O)[CH](O)C(=O)NCCC(=O)NC=CSCC(O)O" 1XE SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "CC(C)(COP(=O)(O)OP(=O)(O)OCc1c(c(c(o1)n2cnc3c2ncnc3N)O)OP(=O)(O)O)[C@H](C(=O)NCCC(=O)N/C=C/SCC(O)O)O" 1XE SMILES "OpenEye OEToolkits" 1.7.6 "CC(C)(COP(=O)(O)OP(=O)(O)OCc1c(c(c(o1)n2cnc3c2ncnc3N)O)OP(=O)(O)O)C(C(=O)NCCC(=O)NC=CSCC(O)O)O" # 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 1XE "SYSTEMATIC NAME" ACDLabs 12.01 "[5-(6-amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonooxy)furan-2-yl]methyl (3R)-4-{[3-({(E)-2-[(2,2-dihydroxyethyl)sulfanyl]ethenyl}amino)-3-oxopropyl]amino}-3-hydroxy-2,2-dimethyl-4-oxobutyl dihydrogen diphosphate" 1XE "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "[[5-(6-aminopurin-9-yl)-4-oxidanyl-3-phosphonooxy-furan-2-yl]methoxy-oxidanyl-phosphoryl] [(3R)-4-[[3-[[(E)-2-[2,2-bis(oxidanyl)ethylsulfanyl]ethenyl]amino]-3-oxidanylidene-propyl]amino]-2,2-dimethyl-3-oxidanyl-4-oxidanylidene-butyl] 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 1XE "Create component" 2013-07-25 RCSB 1XE "Initial release" 2013-07-31 RCSB #