data_A4Y # _chem_comp.id A4Y _chem_comp.name "(2S,3S)-2,3-dihydroxy-3-[(7S,8R,9aS)-8-(2-{[(R)-hydroxy(phosphonooxy)phosphoryl]oxy}ethyl)-2,7-dimethyl-5,7,8,10-tetrahydro-9aH-pyrimido[4,5-d][1,3]thiazolo[3,2-a]pyrimidin-9a-yl]-2-methylbutanoic acid" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C17 H28 N4 O11 P2 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2017-07-06 _chem_comp.pdbx_modified_date 2018-07-06 _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 558.437 _chem_comp.one_letter_code ? _chem_comp.three_letter_code A4Y _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 5WDG _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 A4Y C10 C1 C 0 1 N N N -7.764 10.807 -13.108 1.993 -1.053 -1.027 C10 A4Y 1 A4Y C13 C2 C 0 1 N N S -8.392 7.710 -12.032 -1.565 -0.047 -2.174 C13 A4Y 2 A4Y C17 C3 C 0 1 Y N N -7.428 4.976 -10.219 -3.181 2.212 -0.725 C17 A4Y 3 A4Y C20 C4 C 0 1 Y N N -5.334 4.748 -8.598 -2.340 4.360 0.632 C20 A4Y 4 A4Y C21 C5 C 0 1 N N N -4.149 4.605 -7.650 -1.874 5.574 1.393 C21 A4Y 5 A4Y C26 C6 C 0 1 N N S -7.365 4.836 -14.161 -3.576 -0.844 0.940 C26 A4Y 6 A4Y C28 C7 C 0 1 N N S -8.796 4.878 -14.758 -4.333 -1.934 0.180 C28 A4Y 7 A4Y O01 O1 O 0 1 N N N -5.311 12.715 -11.835 5.130 -1.844 -1.566 O01 A4Y 8 A4Y P02 P1 P 0 1 N N N -6.625 13.066 -12.490 4.577 -0.937 -0.356 P02 A4Y 9 A4Y O03 O2 O 0 1 N N N -6.448 13.194 -14.109 5.638 0.230 -0.033 O03 A4Y 10 A4Y P04 P2 P 0 1 N N N -7.544 13.969 -15.041 7.065 0.270 0.711 P04 A4Y 11 A4Y O05 O3 O 0 1 N N N -6.880 15.037 -15.875 7.388 1.778 1.174 O05 A4Y 12 A4Y O06 O4 O 0 1 N N N -8.136 12.915 -15.938 7.027 -0.613 1.898 O06 A4Y 13 A4Y O07 O5 O 0 1 N N N -8.561 14.610 -14.126 8.211 -0.239 -0.299 O07 A4Y 14 A4Y O08 O6 O 0 1 N N N -7.026 14.389 -11.887 4.388 -1.778 0.846 O08 A4Y 15 A4Y O09 O7 O 0 1 N N N -7.752 11.892 -12.233 3.169 -0.280 -0.779 O09 A4Y 16 A4Y C11 C8 C 0 1 N N N -6.801 9.754 -12.567 0.840 -0.120 -1.405 C11 A4Y 17 A4Y C12 C9 C 0 1 N N R -7.295 8.352 -12.890 -0.419 -0.948 -1.670 C12 A4Y 18 A4Y C14 C10 C 0 1 N N N -8.739 8.368 -10.695 -1.073 1.402 -2.218 C14 A4Y 19 A4Y N15 N1 N 0 1 N N N -8.166 6.225 -11.947 -2.747 -0.117 -1.323 N15 A4Y 20 A4Y C16 C11 C 0 1 N N N -8.567 5.126 -11.137 -3.659 1.006 -1.481 C16 A4Y 21 A4Y C18 C12 C 0 1 Y N N -7.600 4.924 -8.824 -3.655 3.471 -1.036 C18 A4Y 22 A4Y N19 N2 N 0 1 Y N N -6.537 4.811 -8.066 -3.214 4.512 -0.342 N19 A4Y 23 A4Y N22 N3 N 0 1 Y N N -5.134 4.801 -9.902 -1.861 3.176 0.960 N22 A4Y 24 A4Y C23 C13 C 0 1 Y N N -6.181 4.928 -10.741 -2.253 2.088 0.306 C23 A4Y 25 A4Y N24 N4 N 0 1 N N N -5.991 4.998 -12.238 -1.761 0.851 0.636 N24 A4Y 26 A4Y C25 C14 C 0 1 N N S -6.986 5.779 -12.972 -2.391 -0.365 0.098 C25 A4Y 27 A4Y C27 C15 C 0 1 N N N -6.318 5.023 -15.256 -3.063 -1.408 2.266 C27 A4Y 28 A4Y C29 C16 C 0 1 N N N -8.830 4.706 -16.280 -3.390 -3.103 -0.110 C29 A4Y 29 A4Y C30 C17 C 0 1 N N N -9.604 3.667 -14.304 -5.490 -2.418 1.016 C30 A4Y 30 A4Y O31 O8 O 0 1 N N N -9.722 2.675 -15.077 -5.437 -2.344 2.221 O31 A4Y 31 A4Y O32 O9 O 0 1 N N N -10.167 3.647 -13.183 -6.579 -2.930 0.422 O32 A4Y 32 A4Y O33 O10 O 0 1 N N N -9.433 6.066 -14.400 -4.825 -1.403 -1.052 O33 A4Y 33 A4Y O34 O11 O 0 1 N N N -7.173 3.527 -13.701 -4.453 0.255 1.197 O34 A4Y 34 A4Y S35 S1 S 0 1 N N N -6.359 7.299 -13.477 -1.078 -1.644 -0.103 S35 A4Y 35 A4Y H101 H1 H 0 0 N N N -7.440 11.130 -14.108 2.181 -1.748 -1.845 H101 A4Y 36 A4Y H102 H2 H 0 0 N N N -8.779 10.388 -13.169 1.730 -1.612 -0.129 H102 A4Y 37 A4Y H1 H3 H 0 1 N N N -9.306 7.817 -12.634 -1.838 -0.357 -3.182 H1 A4Y 38 A4Y H213 H4 H 0 0 N N N -3.216 4.562 -8.232 -2.530 5.742 2.247 H213 A4Y 39 A4Y H211 H5 H 0 0 N N N -4.118 5.469 -6.970 -0.855 5.414 1.744 H211 A4Y 40 A4Y H212 H6 H 0 0 N N N -4.258 3.681 -7.064 -1.900 6.445 0.738 H212 A4Y 41 A4Y H2 H7 H 0 1 N N N -5.070 13.399 -11.221 5.278 -1.357 -2.388 H2 A4Y 42 A4Y H3 H8 H 0 1 N N N -6.973 14.823 -16.796 8.235 1.876 1.630 H3 A4Y 43 A4Y H4 H9 H 0 1 N N N -9.415 14.225 -14.282 8.293 0.294 -1.102 H4 A4Y 44 A4Y H112 H10 H 0 0 N N N -5.811 9.902 -13.024 0.652 0.575 -0.586 H112 A4Y 45 A4Y H111 H11 H 0 0 N N N -6.721 9.865 -11.476 1.104 0.438 -2.303 H111 A4Y 46 A4Y H5 H12 H 0 1 N N N -7.888 8.578 -13.788 -0.211 -1.741 -2.388 H5 A4Y 47 A4Y H142 H13 H 0 0 N N N -9.538 7.796 -10.200 -0.822 1.731 -1.210 H142 A4Y 48 A4Y H143 H14 H 0 0 N N N -7.847 8.384 -10.052 -0.189 1.466 -2.853 H143 A4Y 49 A4Y H141 H15 H 0 0 N N N -9.082 9.398 -10.872 -1.858 2.040 -2.624 H141 A4Y 50 A4Y H161 H17 H 0 0 N N N -9.493 5.353 -10.588 -4.644 0.721 -1.110 H161 A4Y 51 A4Y H162 H18 H 0 0 N N N -8.713 4.219 -11.742 -3.737 1.256 -2.539 H162 A4Y 52 A4Y H181 H19 H 0 0 N N N -8.586 4.976 -8.387 -4.372 3.606 -1.832 H181 A4Y 53 A4Y H241 H20 H 0 0 N N N -6.012 4.064 -12.594 -0.982 0.771 1.209 H241 A4Y 54 A4Y H273 H21 H 0 0 N N N -5.312 4.990 -14.812 -3.906 -1.591 2.933 H273 A4Y 55 A4Y H272 H22 H 0 0 N N N -6.417 4.218 -15.999 -2.536 -2.345 2.083 H272 A4Y 56 A4Y H271 H23 H 0 0 N N N -6.470 5.996 -15.747 -2.383 -0.692 2.727 H271 A4Y 57 A4Y H293 H24 H 0 0 N N N -8.326 3.768 -16.555 -2.668 -2.808 -0.872 H293 A4Y 58 A4Y H291 H25 H 0 0 N N N -9.875 4.675 -16.622 -2.862 -3.379 0.803 H291 A4Y 59 A4Y H292 H26 H 0 0 N N N -8.313 5.552 -16.756 -3.967 -3.956 -0.468 H292 A4Y 60 A4Y H7 H27 H 0 1 N N N -10.633 2.826 -13.077 -7.296 -3.227 1.000 H7 A4Y 61 A4Y H331 H28 H 0 0 N N N -9.409 6.167 -13.456 -5.431 -0.657 -0.944 H331 A4Y 62 A4Y H341 H29 H 0 0 N N N -7.797 3.339 -13.010 -4.930 0.568 0.416 H341 A4Y 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 A4Y C29 C28 SING N N 1 A4Y O06 P04 DOUB N N 2 A4Y O05 P04 SING N N 3 A4Y C27 C26 SING N N 4 A4Y O31 C30 DOUB N N 5 A4Y P04 O07 SING N N 6 A4Y P04 O03 SING N N 7 A4Y C28 O33 SING N N 8 A4Y C28 C30 SING N N 9 A4Y C28 C26 SING N N 10 A4Y C30 O32 SING N N 11 A4Y C26 O34 SING N N 12 A4Y C26 C25 SING N N 13 A4Y O03 P02 SING N N 14 A4Y S35 C25 SING N N 15 A4Y S35 C12 SING N N 16 A4Y C10 C11 SING N N 17 A4Y C10 O09 SING N N 18 A4Y C25 N24 SING N N 19 A4Y C25 N15 SING N N 20 A4Y C12 C11 SING N N 21 A4Y C12 C13 SING N N 22 A4Y P02 O09 SING N N 23 A4Y P02 O08 DOUB N N 24 A4Y P02 O01 SING N N 25 A4Y N24 C23 SING N N 26 A4Y C13 N15 SING N N 27 A4Y C13 C14 SING N N 28 A4Y N15 C16 SING N N 29 A4Y C16 C17 SING N N 30 A4Y C23 C17 DOUB Y N 31 A4Y C23 N22 SING Y N 32 A4Y C17 C18 SING Y N 33 A4Y N22 C20 DOUB Y N 34 A4Y C18 N19 DOUB Y N 35 A4Y C20 N19 SING Y N 36 A4Y C20 C21 SING N N 37 A4Y C10 H101 SING N N 38 A4Y C10 H102 SING N N 39 A4Y C13 H1 SING N N 40 A4Y C21 H213 SING N N 41 A4Y C21 H211 SING N N 42 A4Y C21 H212 SING N N 43 A4Y O01 H2 SING N N 44 A4Y O05 H3 SING N N 45 A4Y O07 H4 SING N N 46 A4Y C11 H112 SING N N 47 A4Y C11 H111 SING N N 48 A4Y C12 H5 SING N N 49 A4Y C14 H142 SING N N 50 A4Y C14 H143 SING N N 51 A4Y C14 H141 SING N N 52 A4Y C16 H161 SING N N 53 A4Y C16 H162 SING N N 54 A4Y C18 H181 SING N N 55 A4Y N24 H241 SING N N 56 A4Y C27 H273 SING N N 57 A4Y C27 H272 SING N N 58 A4Y C27 H271 SING N N 59 A4Y C29 H293 SING N N 60 A4Y C29 H291 SING N N 61 A4Y C29 H292 SING N N 62 A4Y O32 H7 SING N N 63 A4Y O33 H331 SING N N 64 A4Y O34 H341 SING N N 65 # 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 A4Y SMILES ACDLabs 12.01 "C(CC3C(N2Cc1cnc(C)nc1NC2(C(O)(C(O)(C(O)=O)C)C)S3)C)OP(O)(=O)OP(O)(O)=O" A4Y InChI InChI 1.03 "InChI=1S/C17H28N4O11P2S/c1-9-12(5-6-31-34(29,30)32-33(26,27)28)35-17(16(4,25)15(3,24)14(22)23)20-13-11(8-21(9)17)7-18-10(2)19-13/h7,9,12,24-25H,5-6,8H2,1-4H3,(H,22,23)(H,29,30)(H,18,19,20)(H2,26,27,28)/t9-,12+,15+,16-,17-/m0/s1" A4Y InChIKey InChI 1.03 AMCOUTJLRZHMEE-PLEBXABZSA-N A4Y SMILES_CANONICAL CACTVS 3.385 "C[C@H]1[C@@H](CCO[P](O)(=O)O[P](O)(O)=O)S[C@]2(Nc3nc(C)ncc3CN12)[C@@](C)(O)[C@](C)(O)C(O)=O" A4Y SMILES CACTVS 3.385 "C[CH]1[CH](CCO[P](O)(=O)O[P](O)(O)=O)S[C]2(Nc3nc(C)ncc3CN12)[C](C)(O)[C](C)(O)C(O)=O" A4Y SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "Cc1ncc2c(n1)N[C@]3(N(C2)[C@H]([C@H](S3)CCOP(=O)(O)OP(=O)(O)O)C)[C@](C)([C@@](C)(C(=O)O)O)O" A4Y SMILES "OpenEye OEToolkits" 2.0.6 "Cc1ncc2c(n1)NC3(N(C2)C(C(S3)CCOP(=O)(O)OP(=O)(O)O)C)C(C)(C(C)(C(=O)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 A4Y "SYSTEMATIC NAME" ACDLabs 12.01 "(2S,3S)-2,3-dihydroxy-3-[(7S,8R,9aS)-8-(2-{[(R)-hydroxy(phosphonooxy)phosphoryl]oxy}ethyl)-2,7-dimethyl-5,7,8,10-tetrahydro-9aH-pyrimido[4,5-d][1,3]thiazolo[3,2-a]pyrimidin-9a-yl]-2-methylbutanoic acid" A4Y "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "(2~{S},3~{S})-3-[(3~{S},5~{R},6~{S})-6,12-dimethyl-5-[2-[oxidanyl(phosphonooxy)phosphoryl]oxyethyl]-4-thia-2,7,11,13-tetrazatricyclo[7.4.0.0^{3,7}]trideca-1(9),10,12-trien-3-yl]-2-methyl-2,3-bis(oxidanyl)butanoic 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 A4Y "Create component" 2017-07-06 RCSB A4Y "Initial release" 2018-07-11 RCSB #