data_HQV # _chem_comp.id HQV _chem_comp.name "(2S,3R,4R,5S,6R)-3-[(2E)-but-2-enoylamino]-4,5-dihydroxy-6-(hydroxymethyl)tetrahydro-2H-thiopyran-2-yl [(2R,3S,4R,5R)-5-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)-3,4-dihydroxytetrahydrofuran-2-yl]methyl dihydrogen diphosphate (non-preferred name)" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C19 H29 N3 O16 P2 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2018-07-18 _chem_comp.pdbx_modified_date 2019-11-01 _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 649.457 _chem_comp.one_letter_code ? _chem_comp.three_letter_code HQV _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 6E37 _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 HQV C15 C1 C 0 1 N N N 11.349 -43.664 -29.968 -3.024 -2.649 -0.583 C15 HQV 1 HQV C17 C2 C 0 1 N N S 13.575 -42.881 -28.727 -5.409 -2.781 0.233 C17 HQV 2 HQV C21 C3 C 0 1 N N R 13.101 -40.746 -29.254 -5.495 -0.458 0.961 C21 HQV 3 HQV C24 C4 C 0 1 N N N 10.353 -38.545 -27.897 -6.694 2.182 -1.320 C24 HQV 4 HQV C02 C5 C 0 1 N N R 13.289 -51.716 -28.992 3.946 1.942 1.424 C02 HQV 5 HQV C03 C6 C 0 1 N N S 14.775 -51.452 -29.729 3.736 3.305 0.772 C03 HQV 6 HQV C05 C7 C 0 1 N N R 14.977 -49.976 -30.143 2.855 3.160 -0.472 C05 HQV 7 HQV C06 C8 C 0 1 N N N 15.961 -50.104 -31.446 2.590 4.540 -1.077 C06 HQV 8 HQV C09 C9 C 0 1 N N S 12.345 -49.446 -29.848 4.115 0.637 -0.706 C09 HQV 9 HQV C16 C10 C 0 1 N N R 12.541 -42.896 -29.978 -4.020 -2.145 0.463 C16 HQV 10 HQV C19 C11 C 0 1 N N R 13.462 -41.820 -28.080 -6.402 -1.645 0.568 C19 HQV 11 HQV C23 C12 C 0 1 N N N 11.101 -39.714 -28.241 -6.170 1.022 -0.872 C23 HQV 12 HQV C25 C13 C 0 1 N N N 10.878 -37.258 -28.208 -7.121 3.153 -0.382 C25 HQV 13 HQV C27 C14 C 0 1 N N N 13.024 -38.254 -29.266 -6.478 1.730 1.356 C27 HQV 14 HQV C35 C15 C 0 1 N N R 12.135 -50.998 -29.878 4.853 1.067 0.564 C35 HQV 15 HQV C37 C16 C 0 1 N N N 9.663 -51.329 -30.011 6.392 -0.764 1.029 C37 HQV 16 HQV C38 C17 C 0 1 N N N 8.373 -51.513 -29.237 6.785 -1.958 1.793 C38 HQV 17 HQV C39 C18 C 0 1 N N N 7.295 -52.098 -29.866 7.918 -2.592 1.501 C39 HQV 18 HQV C40 C19 C 0 1 N N N 6.025 -52.244 -28.949 8.320 -3.815 2.283 C40 HQV 19 HQV N22 N1 N 0 1 N N N 12.383 -39.575 -28.878 -6.064 0.801 0.475 N22 HQV 20 HQV N26 N2 N 0 1 N N N 12.145 -37.079 -28.860 -7.000 2.898 0.936 N26 HQV 21 HQV N36 N3 N 0 1 N N N 10.902 -51.216 -29.252 5.245 -0.122 1.325 N36 HQV 22 HQV O01 O1 O 0 1 N N N 12.905 -52.920 -28.778 4.545 2.122 2.709 O01 HQV 23 HQV O04 O2 O 0 1 N N N 15.615 -51.932 -28.820 3.101 4.184 1.703 O04 HQV 24 HQV O07 O3 O 0 1 N N N 17.128 -50.539 -30.873 3.834 5.194 -1.334 O07 HQV 25 HQV O10 O4 O 0 1 N N N 12.244 -49.039 -28.423 2.907 -0.039 -0.352 O10 HQV 26 HQV O12 O5 O 0 1 N N N 11.250 -46.565 -28.858 0.835 -1.634 -0.629 O12 HQV 27 HQV O14 O6 O 0 1 N N N 11.570 -44.806 -30.776 -1.722 -2.142 -0.284 O14 HQV 28 HQV O18 O7 O 0 1 N N N 14.799 -43.034 -29.631 -5.605 -3.892 1.109 O18 HQV 29 HQV O20 O8 O 0 1 N N N 14.750 -41.466 -27.441 -7.239 -2.020 1.664 O20 HQV 30 HQV O28 O9 O 0 1 N N N 14.067 -38.114 -29.804 -6.376 1.513 2.548 O28 HQV 31 HQV O29 O10 O 0 1 N N N 10.250 -36.302 -27.914 -7.593 4.210 -0.763 O29 HQV 32 HQV O30 O11 O 0 1 N N N 12.372 -41.376 -30.182 -4.234 -0.725 0.310 O30 HQV 33 HQV O31 O12 O 0 1 N N N 10.993 -47.205 -31.364 -0.689 -2.098 -2.587 O31 HQV 34 HQV O32 O13 O 0 1 N N N 9.223 -45.809 -30.363 -0.101 -4.046 -1.094 O32 HQV 35 HQV O33 O14 O 0 1 N N N 11.013 -47.654 -26.596 3.232 -2.461 -1.321 O33 HQV 36 HQV O34 O15 O 0 1 N N N 9.760 -48.585 -28.599 2.030 -0.671 -2.633 O34 HQV 37 HQV O41 O16 O 0 1 N N N 9.670 -51.267 -31.188 7.103 -0.356 0.130 O41 HQV 38 HQV P11 P1 P 0 1 N N N 11.044 -47.977 -28.100 2.246 -1.190 -1.264 P11 HQV 39 HQV P13 P2 P 0 1 N N N 10.701 -46.126 -30.358 -0.425 -2.472 -1.179 P13 HQV 40 HQV S08 S1 S 0 1 N N N 13.748 -49.149 -30.735 3.719 2.116 -1.684 S08 HQV 41 HQV H152 H1 H 0 0 N N N 10.517 -43.071 -30.376 -3.001 -3.739 -0.568 H152 HQV 42 HQV H151 H2 H 0 0 N N N 11.110 -43.972 -28.940 -3.329 -2.305 -1.571 H151 HQV 43 HQV H171 H3 H 0 0 N N N 13.428 -43.797 -28.136 -5.520 -3.090 -0.807 H171 HQV 44 HQV H211 H4 H 0 0 N N N 14.064 -40.438 -29.688 -5.365 -0.422 2.043 H211 HQV 45 HQV H241 H5 H 0 0 N N N 9.396 -38.637 -27.405 -6.783 2.369 -2.380 H241 HQV 46 HQV H021 H6 H 0 0 N N N 13.332 -51.157 -28.045 2.981 1.449 1.544 H021 HQV 47 HQV H031 H7 H 0 0 N N N 14.785 -52.066 -30.642 4.702 3.721 0.483 H031 HQV 48 HQV H051 H8 H 0 0 N N N 15.479 -49.405 -29.348 1.910 2.693 -0.197 H051 HQV 49 HQV H061 H9 H 0 0 N N N 16.097 -49.132 -31.943 2.039 4.428 -2.010 H061 HQV 50 HQV H062 H10 H 0 0 N N N 15.573 -50.835 -32.171 2.004 5.136 -0.377 H062 HQV 51 HQV H091 H11 H 0 0 N N N 11.518 -48.984 -30.408 4.749 -0.030 -1.289 H091 HQV 52 HQV H161 H12 H 0 0 N N N 13.140 -43.244 -30.833 -3.661 -2.370 1.467 H161 HQV 53 HQV H191 H13 H 0 0 N N N 12.649 -41.818 -27.339 -7.003 -1.393 -0.305 H191 HQV 54 HQV H231 H14 H 0 0 N N N 10.706 -40.695 -28.024 -5.836 0.271 -1.572 H231 HQV 55 HQV H351 H15 H 0 0 N N N 12.169 -51.374 -30.911 5.745 1.631 0.291 H351 HQV 56 HQV H381 H16 H 0 0 N N N 8.300 -51.191 -28.209 6.155 -2.320 2.591 H381 HQV 57 HQV H391 H17 H 0 0 N N N 7.320 -52.426 -30.895 8.549 -2.230 0.702 H391 HQV 58 HQV H1 H18 H 0 1 N N N 5.212 -52.717 -29.520 9.269 -4.194 1.903 H1 HQV 59 HQV H2 H19 H 0 1 N N N 6.272 -52.868 -28.078 8.429 -3.553 3.336 H2 HQV 60 HQV H3 H20 H 0 1 N N N 5.703 -51.249 -28.608 7.554 -4.583 2.177 H3 HQV 61 HQV H261 H21 H 0 0 N N N 12.461 -36.150 -29.054 -7.293 3.557 1.585 H261 HQV 62 HQV H361 H22 H 0 0 N N N 10.870 -51.296 -28.256 4.678 -0.448 2.042 H361 HQV 63 HQV H011 H23 H 0 0 N N N 13.559 -53.374 -28.259 4.020 2.661 3.315 H011 HQV 64 HQV H041 H24 H 0 0 N N N 15.403 -52.840 -28.640 2.935 5.071 1.356 H041 HQV 65 HQV H071 H25 H 0 0 N N N 17.789 -50.652 -31.546 3.742 6.076 -1.719 H071 HQV 66 HQV H181 H26 H 0 0 N N N 15.586 -43.053 -29.099 -6.484 -4.292 1.047 H181 HQV 67 HQV H201 H27 H 0 0 N N N 14.950 -42.097 -26.760 -7.787 -2.798 1.492 H201 HQV 68 HQV H4 H28 H 0 1 N N N 8.783 -46.358 -31.002 0.083 -4.362 -0.199 H4 HQV 69 HQV H5 H29 H 0 1 N N N 10.169 -47.900 -26.236 3.419 -2.854 -0.457 H5 HQV 70 # # 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 HQV C06 O07 SING N N 1 HQV C06 C05 SING N N 2 HQV O31 P13 DOUB N N 3 HQV O41 C37 DOUB N N 4 HQV O14 P13 SING N N 5 HQV O14 C15 SING N N 6 HQV S08 C05 SING N N 7 HQV S08 C09 SING N N 8 HQV O32 P13 SING N N 9 HQV P13 O12 SING N N 10 HQV O30 C16 SING N N 11 HQV O30 C21 SING N N 12 HQV C05 C03 SING N N 13 HQV C37 N36 SING N N 14 HQV C37 C38 SING N N 15 HQV C16 C15 SING N N 16 HQV C16 C17 SING N N 17 HQV C35 C09 SING N N 18 HQV C35 N36 SING N N 19 HQV C35 C02 SING N N 20 HQV C39 C38 DOUB N E 21 HQV C39 C40 SING N N 22 HQV C09 O10 SING N N 23 HQV O28 C27 DOUB N N 24 HQV C03 C02 SING N N 25 HQV C03 O04 SING N N 26 HQV O18 C17 SING N N 27 HQV C27 N22 SING N N 28 HQV C27 N26 SING N N 29 HQV C21 N22 SING N N 30 HQV C21 C19 SING N N 31 HQV C02 O01 SING N N 32 HQV N22 C23 SING N N 33 HQV N26 C25 SING N N 34 HQV O12 P11 SING N N 35 HQV C17 C19 SING N N 36 HQV O34 P11 DOUB N N 37 HQV O10 P11 SING N N 38 HQV C23 C24 DOUB N N 39 HQV C25 O29 DOUB N N 40 HQV C25 C24 SING N N 41 HQV P11 O33 SING N N 42 HQV C19 O20 SING N N 43 HQV C15 H152 SING N N 44 HQV C15 H151 SING N N 45 HQV C17 H171 SING N N 46 HQV C21 H211 SING N N 47 HQV C24 H241 SING N N 48 HQV C02 H021 SING N N 49 HQV C03 H031 SING N N 50 HQV C05 H051 SING N N 51 HQV C06 H061 SING N N 52 HQV C06 H062 SING N N 53 HQV C09 H091 SING N N 54 HQV C16 H161 SING N N 55 HQV C19 H191 SING N N 56 HQV C23 H231 SING N N 57 HQV C35 H351 SING N N 58 HQV C38 H381 SING N N 59 HQV C39 H391 SING N N 60 HQV C40 H1 SING N N 61 HQV C40 H2 SING N N 62 HQV C40 H3 SING N N 63 HQV N26 H261 SING N N 64 HQV N36 H361 SING N N 65 HQV O01 H011 SING N N 66 HQV O04 H041 SING N N 67 HQV O07 H071 SING N N 68 HQV O18 H181 SING N N 69 HQV O20 H201 SING N N 70 HQV O32 H4 SING N N 71 HQV O33 H5 SING N N 72 # # 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 HQV SMILES ACDLabs 12.01 "C(C2C(C(C(N1C=CC(=O)NC1=O)O2)O)O)OP(OP(OC3C(C(O)C(O)C(CO)S3)NC([C@H]=CC)=O)(O)=O)(=O)O" HQV InChI InChI 1.03 "InChI=1S/C19H29N3O16P2S/c1-2-3-10(24)20-12-15(28)14(27)9(6-23)41-18(12)37-40(33,34)38-39(31,32)35-7-8-13(26)16(29)17(36-8)22-5-4-11(25)21-19(22)30/h2-5,8-9,12-18,23,26-29H,6-7H2,1H3,(H,20,24)(H,31,32)(H,33,34)(H,21,25,30)/b3-2+/t8-,9-,12-,13-,14-,15-,16-,17-,18+/m1/s1" HQV InChIKey InChI 1.03 AFVRCJQTNTUWNQ-PIXURASRSA-N HQV SMILES_CANONICAL CACTVS 3.385 "C\C=C\C(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)S[C@@H]1O[P](O)(=O)O[P](O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)N3C=CC(=O)NC3=O" HQV SMILES CACTVS 3.385 "CC=CC(=O)N[CH]1[CH](O)[CH](O)[CH](CO)S[CH]1O[P](O)(=O)O[P](O)(=O)OC[CH]2O[CH]([CH](O)[CH]2O)N3C=CC(=O)NC3=O" HQV SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "C/C=C/C(=O)N[C@@H]1[C@H]([C@@H]([C@H](S[C@@H]1OP(=O)(O)OP(=O)(O)OC[C@@H]2[C@H]([C@H]([C@@H](O2)N3C=CC(=O)NC3=O)O)O)CO)O)O" HQV SMILES "OpenEye OEToolkits" 2.0.6 "CC=CC(=O)NC1C(C(C(SC1OP(=O)(O)OP(=O)(O)OCC2C(C(C(O2)N3C=CC(=O)NC3=O)O)O)CO)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 HQV "SYSTEMATIC NAME" ACDLabs 12.01 "(2S,3R,4R,5S,6R)-3-[(2E)-but-2-enoylamino]-4,5-dihydroxy-6-(hydroxymethyl)tetrahydro-2H-thiopyran-2-yl [(2R,3S,4R,5R)-5-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)-3,4-dihydroxytetrahydrofuran-2-yl]methyl dihydrogen diphosphate (non-preferred name)" HQV "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "[[(2~{R},3~{S},4~{R},5~{R})-5-[2,4-bis(oxidanylidene)pyrimidin-1-yl]-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl] [(2~{S},3~{R},4~{R},5~{S},6~{R})-3-[[(~{E})-but-2-enoyl]amino]-6-(hydroxymethyl)-4,5-bis(oxidanyl)thian-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 HQV "Create component" 2018-07-18 RCSB HQV "Initial release" 2019-11-06 RCSB ##