data_QSP # _chem_comp.id QSP _chem_comp.name "(4~{S})-4-[(2~{R})-3-[(4-azanyl-2-methyl-pyrimidin-5-yl)methyl]-4-methyl-5-[2-[oxidanyl(phosphonooxy)phosphoryl]oxyethyl]-2~{H}-1,3-thiazol-2-yl]-4-oxidanyl-4-phosphono-butanoic acid" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C16 H27 N4 O13 P3 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2019-03-16 _chem_comp.pdbx_modified_date 2019-09-06 _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 608.391 _chem_comp.one_letter_code ? _chem_comp.three_letter_code QSP _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 6R29 _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 QSP "N1'" N1 N 0 1 Y N N 39.761 24.523 26.412 3.402 -4.296 1.642 "N1'" QSP 1 QSP "C2'" C1 C 0 1 Y N N 39.300 24.484 25.145 2.568 -5.261 1.314 "C2'" QSP 2 QSP CM2 C2 C 0 1 N N N 37.952 23.823 24.905 2.461 -6.472 2.205 CM2 QSP 3 QSP "N3'" N2 N 0 1 Y N N 39.886 24.973 24.045 1.823 -5.197 0.229 "N3'" QSP 4 QSP "C4'" C3 C 0 1 Y N N 41.085 25.606 24.261 1.891 -4.144 -0.580 "C4'" QSP 5 QSP "N4'" N3 N 0 1 N N N 41.591 26.286 23.215 1.106 -4.079 -1.719 "N4'" QSP 6 QSP "C5'" C4 C 0 1 Y N N 41.716 25.669 25.578 2.766 -3.103 -0.261 "C5'" QSP 7 QSP "C6'" C5 C 0 1 Y N N 40.995 25.110 26.595 3.526 -3.214 0.886 "C6'" QSP 8 QSP "C7'" C6 C 0 1 N N N 43.063 26.323 25.805 2.877 -1.889 -1.147 "C7'" QSP 9 QSP N3 N4 N 0 1 N N N 44.228 25.650 25.160 2.041 -0.813 -0.609 N3 QSP 10 QSP C2 C7 C 0 1 N N R 44.598 26.043 23.792 2.491 0.079 0.474 C2 QSP 11 QSP S1 S1 S 0 1 N N N 45.981 24.869 23.363 1.045 1.184 0.688 S1 QSP 12 QSP C5 C8 C 0 1 N N N 45.696 23.863 24.795 0.049 0.428 -0.574 C5 QSP 13 QSP C4 C9 C 0 1 N N N 44.761 24.391 25.616 0.773 -0.550 -1.077 C4 QSP 14 QSP CM4 C10 C 0 1 N N N 44.331 23.810 26.931 0.205 -1.394 -2.189 CM4 QSP 15 QSP C6 C11 C 0 1 N N N 46.473 22.614 24.949 -1.344 0.826 -0.987 C6 QSP 16 QSP C7 C12 C 0 1 N N N 46.150 21.600 23.830 -2.362 0.148 -0.067 C7 QSP 17 QSP O7 O1 O 0 1 N N N 46.963 20.494 23.879 -3.683 0.526 -0.458 O7 QSP 18 QSP PA P1 P 0 1 N N N 46.830 19.400 22.639 -5.005 -0.003 0.294 PA QSP 19 QSP O1A O2 O 0 1 N N N 47.689 18.248 23.021 -5.135 -1.595 0.094 O1A QSP 20 QSP O2A O3 O 0 1 N N N 45.396 19.099 22.369 -4.909 0.307 1.738 O2A QSP 21 QSP O3A O4 O 0 1 N N N 47.378 20.209 21.435 -6.301 0.724 -0.325 O3A QSP 22 QSP PB P2 P 0 1 N N N 48.974 20.746 21.153 -7.805 0.966 0.199 PB QSP 23 QSP O1B O5 O 0 1 N N N 49.171 20.539 19.676 -8.287 -0.249 0.892 O1B QSP 24 QSP O2B O6 O 0 1 N N N 49.865 19.858 21.983 -7.823 2.210 1.220 O2B QSP 25 QSP O3B O7 O 0 1 N N N 48.996 22.212 21.534 -8.764 1.286 -1.054 O3B QSP 26 QSP C11 C13 C 0 1 N N S 44.891 27.501 23.457 3.729 0.871 0.048 C11 QSP 27 QSP P4 P3 P 0 1 N N N 45.995 28.523 24.647 3.394 1.721 -1.529 P4 QSP 28 QSP O5 O8 O 0 1 N N N 45.963 29.954 24.147 4.603 2.460 -1.958 O5 QSP 29 QSP O6 O9 O 0 1 N N N 45.305 28.438 26.008 3.002 0.636 -2.651 O6 QSP 30 QSP O8 O10 O 0 1 N N N 47.386 27.914 24.622 2.175 2.755 -1.333 O8 QSP 31 QSP C12 C14 C 0 1 N N N 45.561 27.626 22.041 4.067 1.905 1.124 C12 QSP 32 QSP O11 O11 O 0 1 N N N 43.653 28.179 23.452 4.832 -0.022 -0.117 O11 QSP 33 QSP C13 C15 C 0 1 N N N 44.658 27.241 20.832 5.227 2.780 0.643 C13 QSP 34 QSP C14 C16 C 0 1 N N N 43.780 28.417 20.324 5.561 3.798 1.703 C14 QSP 35 QSP O15 O12 O 0 1 N N N 43.561 29.425 21.073 6.553 4.679 1.498 O15 QSP 36 QSP O16 O13 O 0 1 N N N 43.304 28.364 19.168 4.934 3.823 2.736 O16 QSP 37 QSP H1 H1 H 0 1 N N N 37.704 23.873 23.835 1.691 -6.303 2.957 H1 QSP 38 QSP H2 H2 H 0 1 N N N 37.998 22.771 25.222 2.198 -7.343 1.605 H2 QSP 39 QSP H3 H3 H 0 1 N N N 37.178 24.347 25.486 3.418 -6.646 2.697 H3 QSP 40 QSP H4 H4 H 0 1 N N N 40.973 26.203 22.433 0.284 -4.593 -1.772 H4 QSP 41 QSP H5 H5 H 0 1 N N N 41.690 27.250 23.461 1.377 -3.521 -2.464 H5 QSP 42 QSP H6 H6 H 0 1 N N N 41.412 25.129 27.591 4.214 -2.429 1.164 H6 QSP 43 QSP H7 H7 H 0 1 N N N 43.247 26.350 26.889 3.915 -1.559 -1.183 H7 QSP 44 QSP H8 H8 H 0 1 N N N 43.009 27.351 25.416 2.541 -2.141 -2.153 H8 QSP 45 QSP H9 H9 H 0 1 N N N 43.778 25.727 23.130 2.687 -0.485 1.386 H9 QSP 46 QSP H10 H10 H 0 1 N N N 43.557 24.450 27.380 -0.323 -2.247 -1.764 H10 QSP 47 QSP H11 H11 H 0 1 N N N 43.924 22.801 26.770 -0.488 -0.796 -2.781 H11 QSP 48 QSP H12 H12 H 0 1 N N N 45.197 23.753 27.607 1.015 -1.748 -2.826 H12 QSP 49 QSP H13 H13 H 0 1 N N N 46.231 22.161 25.922 -1.450 1.908 -0.911 H13 QSP 50 QSP H14 H14 H 0 1 N N N 47.546 22.855 24.914 -1.521 0.515 -2.016 H14 QSP 51 QSP H15 H15 H 0 1 N N N 46.283 22.094 22.856 -2.256 -0.934 -0.143 H15 QSP 52 QSP H16 H16 H 0 1 N N N 45.104 21.276 23.937 -2.184 0.459 0.963 H16 QSP 53 QSP H17 H17 H 0 1 N N N 47.167 17.454 23.036 -5.203 -1.871 -0.830 H17 QSP 54 QSP H18 H18 H 0 1 N N N 50.398 19.320 21.410 -7.518 3.042 0.833 H18 QSP 55 QSP H19 H19 H 0 1 N N N 49.133 22.740 20.756 -9.687 1.443 -0.812 H19 QSP 56 QSP H20 H20 H 0 1 N N N 44.997 29.300 26.262 2.161 0.187 -2.488 H20 QSP 57 QSP H21 H21 H 0 1 N N N 48.006 28.553 24.289 1.942 3.244 -2.134 H21 QSP 58 QSP H22 H22 H 0 1 N N N 46.444 26.971 22.026 3.195 2.531 1.313 H22 QSP 59 QSP H23 H23 H 0 1 N N N 45.877 28.671 21.908 4.354 1.394 2.043 H23 QSP 60 QSP H24 H24 H 0 1 N N N 43.791 29.092 23.675 5.121 -0.447 0.703 H24 QSP 61 QSP H25 H25 H 0 1 N N N 43.996 26.418 21.139 6.100 2.154 0.454 H25 QSP 62 QSP H26 H26 H 0 1 N N N 45.303 26.905 20.007 4.941 3.291 -0.275 H26 QSP 63 QSP H27 H27 H 0 1 N N N 43.019 30.053 20.610 6.730 5.313 2.207 H27 QSP 64 # # 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 QSP O16 C14 DOUB N N 1 QSP O1B PB DOUB N N 2 QSP C14 C13 SING N N 3 QSP C14 O15 SING N N 4 QSP C13 C12 SING N N 5 QSP PB O3A SING N N 6 QSP PB O3B SING N N 7 QSP PB O2B SING N N 8 QSP O3A PA SING N N 9 QSP C12 C11 SING N N 10 QSP O2A PA DOUB N N 11 QSP PA O1A SING N N 12 QSP PA O7 SING N N 13 QSP "N4'" "C4'" SING N N 14 QSP S1 C2 SING N N 15 QSP S1 C5 SING N N 16 QSP O11 C11 SING N N 17 QSP C11 C2 SING N N 18 QSP C11 P4 SING N N 19 QSP C2 N3 SING N N 20 QSP C7 O7 SING N N 21 QSP C7 C6 SING N N 22 QSP "N3'" "C4'" DOUB Y N 23 QSP "N3'" "C2'" SING Y N 24 QSP O5 P4 DOUB N N 25 QSP "C4'" "C5'" SING Y N 26 QSP O8 P4 SING N N 27 QSP P4 O6 SING N N 28 QSP C5 C6 SING N N 29 QSP C5 C4 DOUB N N 30 QSP CM2 "C2'" SING N N 31 QSP "C2'" "N1'" DOUB Y N 32 QSP N3 C4 SING N N 33 QSP N3 "C7'" SING N N 34 QSP "C5'" "C7'" SING N N 35 QSP "C5'" "C6'" DOUB Y N 36 QSP C4 CM4 SING N N 37 QSP "N1'" "C6'" SING Y N 38 QSP CM2 H1 SING N N 39 QSP CM2 H2 SING N N 40 QSP CM2 H3 SING N N 41 QSP "N4'" H4 SING N N 42 QSP "N4'" H5 SING N N 43 QSP "C6'" H6 SING N N 44 QSP "C7'" H7 SING N N 45 QSP "C7'" H8 SING N N 46 QSP C2 H9 SING N N 47 QSP CM4 H10 SING N N 48 QSP CM4 H11 SING N N 49 QSP CM4 H12 SING N N 50 QSP C6 H13 SING N N 51 QSP C6 H14 SING N N 52 QSP C7 H15 SING N N 53 QSP C7 H16 SING N N 54 QSP O1A H17 SING N N 55 QSP O2B H18 SING N N 56 QSP O3B H19 SING N N 57 QSP O6 H20 SING N N 58 QSP O8 H21 SING N N 59 QSP C12 H22 SING N N 60 QSP C12 H23 SING N N 61 QSP O11 H24 SING N N 62 QSP C13 H25 SING N N 63 QSP C13 H26 SING N N 64 QSP O15 H27 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 QSP InChI InChI 1.03 "InChI=1S/C16H27N4O13P3S/c1-9-12(4-6-32-36(30,31)33-35(27,28)29)37-15(16(23,34(24,25)26)5-3-13(21)22)20(9)8-11-7-18-10(2)19-14(11)17/h7,15,23H,3-6,8H2,1-2H3,(H,21,22)(H,30,31)(H2,17,18,19)(H2,24,25,26)(H2,27,28,29)/t15-,16+/m1/s1" QSP InChIKey InChI 1.03 XWZWGSGHSWWOAH-CVEARBPZSA-N QSP SMILES_CANONICAL CACTVS 3.385 "Cc1ncc(CN2[C@H](SC(=C2C)CCO[P](O)(=O)O[P](O)(O)=O)[C@](O)(CCC(O)=O)[P](O)(O)=O)c(N)n1" QSP SMILES CACTVS 3.385 "Cc1ncc(CN2[CH](SC(=C2C)CCO[P](O)(=O)O[P](O)(O)=O)[C](O)(CCC(O)=O)[P](O)(O)=O)c(N)n1" QSP SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "Cc1ncc(c(n1)N)CN2[C@H](SC(=C2C)CCOP(=O)(O)OP(=O)(O)O)[C@@](CCC(=O)O)(O)P(=O)(O)O" QSP SMILES "OpenEye OEToolkits" 2.0.7 "Cc1ncc(c(n1)N)CN2C(SC(=C2C)CCOP(=O)(O)OP(=O)(O)O)C(CCC(=O)O)(O)P(=O)(O)O" # _pdbx_chem_comp_identifier.comp_id QSP _pdbx_chem_comp_identifier.type "SYSTEMATIC NAME" _pdbx_chem_comp_identifier.program "OpenEye OEToolkits" _pdbx_chem_comp_identifier.program_version 2.0.7 _pdbx_chem_comp_identifier.identifier "(4~{S})-4-[(2~{R})-3-[(4-azanyl-2-methyl-pyrimidin-5-yl)methyl]-4-methyl-5-[2-[oxidanyl(phosphonooxy)phosphoryl]oxyethyl]-2~{H}-1,3-thiazol-2-yl]-4-oxidanyl-4-phosphono-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 QSP "Create component" 2019-03-16 RCSB QSP "Initial release" 2019-09-11 RCSB ##