data_HQ5 # _chem_comp.id HQ5 _chem_comp.name " 5'-O-(N-(L-Leucyl)-Sulfamoyl)Cytidine" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C15 H25 N5 O8 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2018-12-14 _chem_comp.pdbx_modified_date 2019-04-12 _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 435.453 _chem_comp.one_letter_code ? _chem_comp.three_letter_code HQ5 _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 6Q8A _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site EBI # # 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 HQ5 C2 C1 C 0 1 N N N -9.434 -4.584 -27.839 2.399 -1.669 -0.279 C2 HQ5 1 HQ5 C4 C2 C 0 1 N N N -8.853 -5.748 -25.891 3.478 -3.601 0.384 C4 HQ5 2 HQ5 C5 C3 C 0 1 N N N -7.463 -5.554 -26.143 4.439 -2.828 1.066 C5 HQ5 3 HQ5 C6 C4 C 0 1 N N N -7.123 -4.871 -27.248 4.332 -1.478 1.043 C6 HQ5 4 HQ5 N N1 N 0 1 N N N -0.129 -1.261 -28.593 -2.657 -2.378 0.798 N HQ5 5 HQ5 CA C5 C 0 1 N N S -1.165 -0.214 -28.623 -3.158 -1.263 -0.018 CA HQ5 6 HQ5 C C6 C 0 1 N N N -2.349 -0.949 -28.024 -2.689 0.042 0.572 C HQ5 7 HQ5 O O1 O 0 1 N N N -3.427 -0.455 -27.707 -2.331 0.090 1.729 O HQ5 8 HQ5 CB C7 C 0 1 N N N -1.501 0.350 -30.006 -4.688 -1.294 -0.037 CB HQ5 9 HQ5 CG C8 C 0 1 N N N -0.528 1.415 -30.508 -5.164 -2.559 -0.754 CG HQ5 10 HQ5 CD1 C9 C 0 1 N N N -0.877 1.792 -31.947 -6.686 -2.664 -0.647 CD1 HQ5 11 HQ5 CD2 C10 C 0 1 N N N -0.562 2.653 -29.620 -4.759 -2.492 -2.228 CD2 HQ5 12 HQ5 "C1'" C11 C 0 1 N N R -7.700 -3.570 -29.273 3.172 0.556 0.329 "C1'" HQ5 13 HQ5 "C2'" C12 C 0 1 N N R -7.236 -2.162 -28.912 3.360 1.087 -1.115 "C2'" HQ5 14 HQ5 "C3'" C13 C 0 1 N N S -6.315 -1.851 -30.093 2.592 2.430 -1.068 "C3'" HQ5 15 HQ5 "C4'" C14 C 0 1 N N R -5.649 -3.202 -30.354 1.637 2.278 0.132 "C4'" HQ5 16 HQ5 "C5'" C15 C 0 1 N N N -4.304 -3.433 -29.687 0.189 2.451 -0.330 "C5'" HQ5 17 HQ5 N1 N2 N 0 1 N N N -8.076 -4.375 -28.099 3.300 -0.903 0.362 N1 HQ5 18 HQ5 N3 N3 N 0 1 N N N -9.791 -5.273 -26.723 2.491 -2.998 -0.266 N3 HQ5 19 HQ5 N3S N4 N 0 1 N N N -2.150 -2.335 -27.838 -2.668 1.155 -0.187 N3S HQ5 20 HQ5 N4 N5 N 0 1 N N N -9.257 -6.424 -24.816 3.564 -4.974 0.391 N4 HQ5 21 HQ5 O1S O2 O 0 1 N N N -2.668 -4.655 -27.240 -2.216 3.548 -0.586 O1S HQ5 22 HQ5 O2 O3 O 0 1 N N N -10.269 -4.131 -28.624 1.479 -1.138 -0.879 O2 HQ5 23 HQ5 "O2'" O4 O 0 1 N N N -8.344 -1.271 -28.860 4.743 1.301 -1.404 "O2'" HQ5 24 HQ5 O2S O5 O 0 1 N N N -3.744 -2.774 -26.054 -2.839 2.741 1.696 O2S HQ5 25 HQ5 "O3'" O6 O 0 1 N N N -7.078 -1.401 -31.211 3.496 3.517 -0.857 "O3'" HQ5 26 HQ5 "O4'" O7 O 0 1 N N N -6.610 -4.196 -29.926 1.826 0.956 0.663 "O4'" HQ5 27 HQ5 "O5'" O8 O 0 1 N N N -4.489 -3.366 -28.232 -0.679 2.425 0.805 "O5'" HQ5 28 HQ5 S S1 S 0 1 N N N -3.228 -3.352 -27.245 -2.153 2.589 0.461 S HQ5 29 HQ5 H1 H1 H 0 1 N N N -6.712 -5.942 -25.471 5.248 -3.304 1.600 H1 HQ5 30 HQ5 H2 H2 H 0 1 N N N -6.079 -4.709 -27.470 5.055 -0.864 1.558 H2 HQ5 31 HQ5 H3 H3 H 0 1 N N N 0.016 -1.561 -27.650 -3.070 -2.367 1.718 H3 HQ5 32 HQ5 H4 H4 H 0 1 N N N -0.425 -2.038 -29.148 -2.817 -3.262 0.339 H4 HQ5 33 HQ5 H6 H6 H 0 1 N N N -0.878 0.614 -27.958 -2.780 -1.359 -1.036 H6 HQ5 34 HQ5 H7 H7 H 0 1 N N N -2.505 0.796 -29.961 -5.064 -1.293 0.986 H7 HQ5 35 HQ5 H8 H8 H 0 1 N N N -1.501 -0.482 -30.726 -5.062 -0.416 -0.563 H8 HQ5 36 HQ5 H9 H9 H 0 1 N N N 0.489 0.997 -30.491 -4.706 -3.433 -0.291 H9 HQ5 37 HQ5 H10 H10 H 0 1 N N N -0.175 2.559 -32.306 -7.026 -3.564 -1.160 H10 HQ5 38 HQ5 H11 H11 H 0 1 N N N -0.805 0.900 -32.587 -6.974 -2.714 0.403 H11 HQ5 39 HQ5 H12 H12 H 0 1 N N N -1.903 2.188 -31.984 -7.144 -1.788 -1.108 H12 HQ5 40 HQ5 H13 H13 H 0 1 N N N -0.310 2.371 -28.587 -3.675 -2.418 -2.305 H13 HQ5 41 HQ5 H14 H14 H 0 1 N N N 0.169 3.388 -29.988 -5.098 -3.394 -2.739 H14 HQ5 42 HQ5 H15 H15 H 0 1 N N N -1.570 3.094 -29.644 -5.217 -1.618 -2.692 H15 HQ5 43 HQ5 H16 H16 H 0 1 N N N -8.560 -3.494 -29.955 3.891 1.018 1.005 H16 HQ5 44 HQ5 H17 H17 H 0 1 N N N -6.667 -2.172 -27.971 2.913 0.408 -1.840 H17 HQ5 45 HQ5 H18 H18 H 0 1 N N N -5.559 -1.110 -29.796 2.027 2.579 -1.989 H18 HQ5 46 HQ5 H19 H19 H 0 1 N N N -5.505 -3.298 -31.440 1.877 3.021 0.893 H19 HQ5 47 HQ5 H20 H20 H 0 1 N N N -3.916 -4.424 -29.967 0.084 3.406 -0.846 H20 HQ5 48 HQ5 H21 H21 H 0 1 N N N -3.593 -2.657 -30.007 -0.076 1.641 -1.009 H21 HQ5 49 HQ5 H22 H22 H 0 1 N N N -1.261 -2.710 -28.099 -2.955 1.117 -1.113 H22 HQ5 50 HQ5 H23 H23 H 0 1 N N N -10.233 -6.563 -24.651 4.286 -5.413 0.866 H23 HQ5 51 HQ5 H24 H24 H 0 1 N N N -8.584 -6.792 -24.175 2.901 -5.504 -0.080 H24 HQ5 52 HQ5 H25 H25 H 0 1 N N N -8.894 -1.492 -28.117 4.912 1.633 -2.296 H25 HQ5 53 HQ5 H26 H26 H 0 1 N N N -7.473 -0.561 -31.008 4.155 3.621 -1.556 H26 HQ5 54 # # 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 HQ5 CD1 CG SING N N 1 HQ5 "O3'" "C3'" SING N N 2 HQ5 CG CB SING N N 3 HQ5 CG CD2 SING N N 4 HQ5 "C4'" "C3'" SING N N 5 HQ5 "C4'" "O4'" SING N N 6 HQ5 "C4'" "C5'" SING N N 7 HQ5 "C3'" "C2'" SING N N 8 HQ5 CB CA SING N N 9 HQ5 "O4'" "C1'" SING N N 10 HQ5 "C5'" "O5'" SING N N 11 HQ5 "C1'" "C2'" SING N N 12 HQ5 "C1'" N1 SING N N 13 HQ5 "C2'" "O2'" SING N N 14 HQ5 O2 C2 DOUB N N 15 HQ5 CA N SING N N 16 HQ5 CA C SING N N 17 HQ5 "O5'" S SING N N 18 HQ5 N1 C2 SING N N 19 HQ5 N1 C6 SING N N 20 HQ5 C N3S SING N N 21 HQ5 C O DOUB N N 22 HQ5 C2 N3 SING N N 23 HQ5 N3S S SING N N 24 HQ5 C6 C5 DOUB N N 25 HQ5 S O1S DOUB N N 26 HQ5 S O2S DOUB N N 27 HQ5 N3 C4 DOUB N N 28 HQ5 C5 C4 SING N N 29 HQ5 C4 N4 SING N N 30 HQ5 C5 H1 SING N N 31 HQ5 C6 H2 SING N N 32 HQ5 N H3 SING N N 33 HQ5 N H4 SING N N 34 HQ5 CA H6 SING N N 35 HQ5 CB H7 SING N N 36 HQ5 CB H8 SING N N 37 HQ5 CG H9 SING N N 38 HQ5 CD1 H10 SING N N 39 HQ5 CD1 H11 SING N N 40 HQ5 CD1 H12 SING N N 41 HQ5 CD2 H13 SING N N 42 HQ5 CD2 H14 SING N N 43 HQ5 CD2 H15 SING N N 44 HQ5 "C1'" H16 SING N N 45 HQ5 "C2'" H17 SING N N 46 HQ5 "C3'" H18 SING N N 47 HQ5 "C4'" H19 SING N N 48 HQ5 "C5'" H20 SING N N 49 HQ5 "C5'" H21 SING N N 50 HQ5 N3S H22 SING N N 51 HQ5 N4 H23 SING N N 52 HQ5 N4 H24 SING N N 53 HQ5 "O2'" H25 SING N N 54 HQ5 "O3'" H26 SING N N 55 # # 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 HQ5 InChI InChI 1.03 "InChI=1S/C15H25N5O8S/c1-7(2)5-8(16)13(23)19-29(25,26)27-6-9-11(21)12(22)14(28-9)20-4-3-10(17)18-15(20)24/h3-4,7-9,11-12,14,21-22H,5-6,16H2,1-2H3,(H,19,23)(H2,17,18,24)/t8-,9+,11+,12+,14+/m0/s1" HQ5 InChIKey InChI 1.03 GAMJBGGTDXDZPE-XKYXEJCGSA-N HQ5 SMILES_CANONICAL CACTVS 3.385 "CC(C)C[C@H](N)C(=O)N[S](=O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)N2C=CC(=NC2=O)N" HQ5 SMILES CACTVS 3.385 "CC(C)C[CH](N)C(=O)N[S](=O)(=O)OC[CH]1O[CH]([CH](O)[CH]1O)N2C=CC(=NC2=O)N" HQ5 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "CC(C)C[C@@H](C(=O)NS(=O)(=O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=CC(=NC2=O)N)O)O)N" HQ5 SMILES "OpenEye OEToolkits" 2.0.6 "CC(C)CC(C(=O)NS(=O)(=O)OCC1C(C(C(O1)N2C=CC(=NC2=O)N)O)O)N" # _pdbx_chem_comp_identifier.comp_id HQ5 _pdbx_chem_comp_identifier.type "SYSTEMATIC NAME" _pdbx_chem_comp_identifier.program "OpenEye OEToolkits" _pdbx_chem_comp_identifier.program_version 2.0.6 _pdbx_chem_comp_identifier.identifier "[(2~{R},3~{S},4~{R},5~{R})-5-(4-azanyl-2-oxidanylidene-pyrimidin-1-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methyl ~{N}-[(2~{S})-2-azanyl-4-methyl-pentanoyl]sulfamate" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site HQ5 "Create component" 2018-12-14 EBI HQ5 "Initial release" 2019-04-17 RCSB ##