data_DQV # _chem_comp.id DQV _chem_comp.name "[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxytetrahydrofuran-2-yl]methyl [(2R,3S,4R,5S)-5-(3-carbamoylphenyl)-3,4-dihydroxytetrahydrofuran-2-yl]methyl dihydrogen diphosphate (non-preferred name)" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C22 H28 N6 O14 P2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2017-11-01 _chem_comp.pdbx_modified_date 2018-02-23 _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 662.437 _chem_comp.one_letter_code ? _chem_comp.three_letter_code DQV _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 6BHV _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 DQV O3 O1 O 0 1 N N N -19.070 22.026 36.308 1.554 4.138 1.338 O3 DQV 1 DQV C4 C1 C 0 1 Y N N -11.249 22.940 39.890 7.087 -0.281 -1.119 C4 DQV 2 DQV C5 C2 C 0 1 Y N N -12.387 22.768 39.104 6.737 -1.287 -0.237 C5 DQV 3 DQV O4 O2 O 0 1 N N N -19.072 19.686 37.133 2.249 3.704 -1.049 O4 DQV 4 DQV C6 C3 C 0 1 Y N N -12.926 23.870 38.442 7.204 -2.571 -0.430 C6 DQV 5 DQV N1 N1 N 0 1 Y N N -22.115 28.919 38.070 -6.208 -1.174 0.207 N1 DQV 6 DQV C7 C4 C 0 1 N N S -12.913 21.388 38.822 5.844 -0.981 0.938 C7 DQV 7 DQV C8 C5 C 0 1 N N R -15.053 20.396 38.848 4.577 0.801 1.701 C8 DQV 8 DQV N2 N2 N 0 1 Y N N -22.601 30.283 39.789 -6.588 -1.529 2.327 N2 DQV 9 DQV C9 C6 C 0 1 N N N -16.478 20.880 38.952 3.948 2.129 1.273 C9 DQV 10 DQV O5 O3 O 0 1 N N N -19.286 21.553 38.748 0.178 2.485 0.017 O5 DQV 11 DQV C10 C7 C 0 1 N N N -21.577 24.602 38.222 -3.600 2.355 -1.261 C10 DQV 12 DQV O6 O4 O 0 1 N N N -20.480 22.944 40.499 -1.858 3.665 1.190 O6 DQV 13 DQV C11 C8 C 0 1 N N R -21.362 25.584 37.110 -4.267 1.090 -1.804 C11 DQV 14 DQV C12 C9 C 0 1 N N R -21.469 27.896 37.261 -5.676 -0.570 -1.017 C12 DQV 15 DQV N3 N3 N 0 1 N N N -24.995 32.225 39.536 -8.420 -3.777 3.348 N3 DQV 16 DQV C13 C10 C 0 1 N N R -20.044 27.522 37.645 -6.626 0.539 -1.535 C13 DQV 17 DQV O7 O5 O 0 1 N N N -18.498 23.890 39.412 -1.147 4.289 -1.150 O7 DQV 18 DQV C14 C11 C 0 1 N N S -19.941 26.139 36.989 -5.665 1.432 -2.357 C14 DQV 19 DQV O8 O6 O 0 1 N N N -20.615 23.552 38.091 -2.268 2.049 -0.842 O8 DQV 20 DQV C15 C12 C 0 1 Y N N -21.804 29.348 39.332 -5.952 -0.769 1.484 C15 DQV 21 DQV N4 N4 N 0 1 Y N N -25.230 31.374 37.399 -8.686 -4.262 1.055 N4 DQV 22 DQV P1 P1 P 0 1 N N N -19.668 23.033 39.174 -1.271 3.147 -0.217 P1 DQV 23 DQV O11 O7 O 0 1 N N N -19.571 26.205 35.624 -5.746 1.107 -3.746 O11 DQV 24 DQV O10 O8 O 0 1 N N N -19.115 28.439 37.080 -7.648 -0.013 -2.368 O10 DQV 25 DQV C19 C13 C 0 1 Y N N -23.204 29.660 37.681 -7.058 -2.248 0.280 C19 DQV 26 DQV N5 N5 N 0 1 Y N N -23.856 29.598 36.509 -7.642 -3.045 -0.610 N5 DQV 27 DQV C18 C14 C 0 1 Y N N -24.847 30.497 36.463 -8.432 -4.022 -0.219 C18 DQV 28 DQV C17 C15 C 0 1 Y N N -24.572 31.389 38.583 -8.148 -3.518 2.016 C17 DQV 29 DQV C16 C16 C 0 1 Y N N -23.491 30.496 38.746 -7.297 -2.462 1.648 C16 DQV 30 DQV O9 O9 O 0 1 N N N -22.226 26.712 37.346 -4.449 0.139 -0.743 O9 DQV 31 DQV P P2 P 0 1 N N N -18.614 21.082 37.395 1.645 3.080 0.307 P DQV 32 DQV O2 O10 O 0 1 N N N -17.041 21.241 37.673 2.609 1.901 0.831 O2 DQV 33 DQV O1 O11 O 0 1 N N N -14.250 21.438 38.285 4.835 -0.032 0.551 O1 DQV 34 DQV C20 C17 C 0 1 N N S -14.423 20.094 40.207 5.986 1.034 2.303 C20 DQV 35 DQV O12 O12 O 0 1 N N N -14.578 18.728 40.575 5.902 1.330 3.698 O12 DQV 36 DQV C21 C18 C 0 1 N N R -12.934 20.415 40.014 6.669 -0.336 2.069 C21 DQV 37 DQV O13 O13 O 0 1 N N N -12.157 19.261 39.725 6.605 -1.135 3.252 O13 DQV 38 DQV C3 C19 C 0 1 Y N N -10.647 24.184 39.998 7.907 -0.554 -2.200 C3 DQV 39 DQV C2 C20 C 0 1 Y N N -11.180 25.273 39.332 8.384 -1.832 -2.401 C2 DQV 40 DQV C1 C21 C 0 1 Y N N -12.325 25.126 38.545 8.031 -2.853 -1.518 C1 DQV 41 DQV C C22 C 0 1 N N N -12.853 26.300 37.766 8.535 -4.227 -1.731 C DQV 42 DQV O O14 O 0 1 N N N -12.061 27.223 37.429 8.229 -5.113 -0.957 O DQV 43 DQV N N6 N 0 1 N N N -14.159 26.313 37.454 9.333 -4.496 -2.782 N DQV 44 DQV H1 H1 H 0 1 N N N -10.832 22.096 40.420 6.715 0.721 -0.966 H1 DQV 45 DQV H2 H2 H 0 1 N N N -19.568 19.662 36.323 2.337 3.066 -1.770 H2 DQV 46 DQV H3 H3 H 0 1 N N N -13.817 23.751 37.844 6.930 -3.356 0.260 H3 DQV 47 DQV H4 H4 H 0 1 N N N -12.259 20.941 38.059 5.376 -1.897 1.297 H4 DQV 48 DQV H5 H5 H 0 1 N N N -15.015 19.493 38.220 3.934 0.286 2.415 H5 DQV 49 DQV H6 H6 H 0 1 N N N -16.502 21.762 39.608 3.939 2.816 2.119 H6 DQV 50 DQV H7 H7 H 0 1 N N N -17.090 20.079 39.392 4.531 2.562 0.460 H7 DQV 51 DQV H8 H8 H 0 1 N N N -21.448 25.105 39.192 -3.569 3.115 -2.042 H8 DQV 52 DQV H9 H9 H 0 1 N N N -22.593 24.185 38.158 -4.170 2.731 -0.411 H9 DQV 53 DQV H10 H10 H 0 1 N N N -20.048 23.459 41.171 -1.966 2.968 1.852 H10 DQV 54 DQV H11 H11 H 0 1 N N N -21.631 25.106 36.157 -3.651 0.655 -2.591 H11 DQV 55 DQV H12 H12 H 0 1 N N N -21.453 28.238 36.216 -5.518 -1.329 -1.783 H12 DQV 56 DQV H13 H13 H 0 1 N N N -25.783 32.741 39.201 -9.009 -4.509 3.589 H13 DQV 57 DQV H14 H14 H 0 1 N N N -25.260 31.701 40.346 -8.021 -3.227 4.040 H14 DQV 58 DQV H15 H15 H 0 1 N N N -19.942 27.442 38.737 -7.062 1.097 -0.706 H15 DQV 59 DQV H16 H16 H 0 1 N N N -19.246 25.508 37.563 -5.892 2.486 -2.196 H16 DQV 60 DQV H17 H17 H 0 1 N N N -20.976 28.952 39.901 -5.317 0.061 1.755 H17 DQV 61 DQV H18 H18 H 0 1 N N N -18.689 26.550 35.551 -6.605 1.302 -4.146 H18 DQV 62 DQV H19 H19 H 0 1 N N N -19.204 29.283 37.506 -8.268 0.643 -2.717 H19 DQV 63 DQV H20 H20 H 0 1 N N N -25.415 30.517 35.545 -8.891 -4.651 -0.968 H20 DQV 64 DQV H21 H21 H 0 1 N N N -14.849 20.763 40.970 6.511 1.827 1.770 H21 DQV 65 DQV H22 H22 H 0 1 N N N -14.175 18.580 41.422 6.758 1.483 4.120 H22 DQV 66 DQV H23 H23 H 0 1 N N N -12.554 20.930 40.909 7.703 -0.198 1.755 H23 DQV 67 DQV H24 H24 H 0 1 N N N -12.179 18.670 40.468 7.107 -0.776 3.996 H24 DQV 68 DQV H25 H25 H 0 1 N N N -9.760 24.303 40.603 8.173 0.235 -2.887 H25 DQV 69 DQV H26 H26 H 0 1 N N N -10.709 26.241 39.421 9.024 -2.044 -3.246 H26 DQV 70 DQV H27 H27 H 0 1 N N N -14.541 27.076 36.933 9.578 -3.789 -3.400 H27 DQV 71 DQV H28 H28 H 0 1 N N N -14.749 25.559 37.742 9.664 -5.398 -2.922 H28 DQV 72 # 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 DQV O11 C14 SING N N 1 DQV O3 P DOUB N N 2 DQV C18 N5 DOUB Y N 3 DQV C18 N4 SING Y N 4 DQV N5 C19 SING Y N 5 DQV C14 C11 SING N N 6 DQV C14 C13 SING N N 7 DQV O10 C13 SING N N 8 DQV C11 O9 SING N N 9 DQV C11 C10 SING N N 10 DQV O4 P SING N N 11 DQV C12 O9 SING N N 12 DQV C12 C13 SING N N 13 DQV C12 N1 SING N N 14 DQV P O2 SING N N 15 DQV P O5 SING N N 16 DQV N4 C17 DOUB Y N 17 DQV O C DOUB N N 18 DQV N C SING N N 19 DQV O2 C9 SING N N 20 DQV C19 N1 SING Y N 21 DQV C19 C16 DOUB Y N 22 DQV C C1 SING N N 23 DQV N1 C15 SING Y N 24 DQV O8 C10 SING N N 25 DQV O8 P1 SING N N 26 DQV O1 C7 SING N N 27 DQV O1 C8 SING N N 28 DQV C6 C1 DOUB Y N 29 DQV C6 C5 SING Y N 30 DQV C1 C2 SING Y N 31 DQV C17 C16 SING Y N 32 DQV C17 N3 SING N N 33 DQV C16 N2 SING Y N 34 DQV O5 P1 SING N N 35 DQV C7 C5 SING N N 36 DQV C7 C21 SING N N 37 DQV C8 C9 SING N N 38 DQV C8 C20 SING N N 39 DQV C5 C4 DOUB Y N 40 DQV P1 O7 DOUB N N 41 DQV P1 O6 SING N N 42 DQV C2 C3 DOUB Y N 43 DQV C15 N2 DOUB Y N 44 DQV O13 C21 SING N N 45 DQV C4 C3 SING Y N 46 DQV C21 C20 SING N N 47 DQV C20 O12 SING N N 48 DQV C4 H1 SING N N 49 DQV O4 H2 SING N N 50 DQV C6 H3 SING N N 51 DQV C7 H4 SING N N 52 DQV C8 H5 SING N N 53 DQV C9 H6 SING N N 54 DQV C9 H7 SING N N 55 DQV C10 H8 SING N N 56 DQV C10 H9 SING N N 57 DQV O6 H10 SING N N 58 DQV C11 H11 SING N N 59 DQV C12 H12 SING N N 60 DQV N3 H13 SING N N 61 DQV N3 H14 SING N N 62 DQV C13 H15 SING N N 63 DQV C14 H16 SING N N 64 DQV C15 H17 SING N N 65 DQV O11 H18 SING N N 66 DQV O10 H19 SING N N 67 DQV C18 H20 SING N N 68 DQV C20 H21 SING N N 69 DQV O12 H22 SING N N 70 DQV C21 H23 SING N N 71 DQV O13 H24 SING N N 72 DQV C3 H25 SING N N 73 DQV C2 H26 SING N N 74 DQV N H27 SING N N 75 DQV N H28 SING N N 76 # 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 DQV SMILES ACDLabs 12.01 "O=P(O)(OP(O)(=O)OCC3OC(n1cnc2c1ncnc2N)C(C3O)O)OCC5C(O)C(C(c4cccc(c4)C(=O)N)O5)O" DQV InChI InChI 1.03 ;InChI=1S/C22H28N6O14P2/c23-19-13-21(26-7-25-19)28(8-27-13)22-17(32)15(30)12(41-22)6-39-44(36,37)42-43(34,35)38-5-11-14(29)16(31)18(40-11)9-2-1-3-10(4-9)20(24)33/h1-4,7-8,11-12,14-18,22,29-32H,5-6H2,(H2,24,33)(H,34,35)(H,36,37)(H2,23,25,26)/t11-,12-,14-,15-,16-,17-,18+,22-/m1/s1 ; DQV InChIKey InChI 1.03 HNKKJJHKTPALEK-RACQCECLSA-N DQV SMILES_CANONICAL CACTVS 3.385 "NC(=O)c1cccc(c1)[C@@H]2O[C@H](CO[P](O)(=O)O[P](O)(=O)OC[C@H]3O[C@H]([C@H](O)[C@@H]3O)n4cnc5c(N)ncnc45)[C@@H](O)[C@H]2O" DQV SMILES CACTVS 3.385 "NC(=O)c1cccc(c1)[CH]2O[CH](CO[P](O)(=O)O[P](O)(=O)OC[CH]3O[CH]([CH](O)[CH]3O)n4cnc5c(N)ncnc45)[CH](O)[CH]2O" DQV SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "c1cc(cc(c1)C(=O)N)[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)(O)OP(=O)(O)OC[C@@H]3[C@H]([C@H]([C@@H](O3)n4cnc5c4ncnc5N)O)O)O)O" DQV SMILES "OpenEye OEToolkits" 2.0.6 "c1cc(cc(c1)C(=O)N)C2C(C(C(O2)COP(=O)(O)OP(=O)(O)OCC3C(C(C(O3)n4cnc5c4ncnc5N)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 DQV "SYSTEMATIC NAME" ACDLabs 12.01 "[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxytetrahydrofuran-2-yl]methyl [(2R,3S,4R,5S)-5-(3-carbamoylphenyl)-3,4-dihydroxytetrahydrofuran-2-yl]methyl dihydrogen diphosphate (non-preferred name)" DQV "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "[[(2~{R},3~{S},4~{R},5~{S})-5-(3-aminocarbonylphenyl)-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl] [(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methyl 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 DQV "Create component" 2017-11-01 RCSB DQV "Initial release" 2018-02-28 RCSB #