data_CKQ # _chem_comp.id CKQ _chem_comp.name "4-[4-[5-[(2~{S},3~{R},4~{R},5~{S},6~{R})-6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl]-4~{H}-1,2,4-triazol-3-yl]phenyl]benzoic acid" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C21 H21 N3 O7" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2017-11-28 _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 427.407 _chem_comp.one_letter_code ? _chem_comp.three_letter_code CKQ _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 6F3J _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 CKQ "O5'" O1 O 0 1 N N N 33.386 21.473 28.124 -4.827 -1.010 -0.256 "O5'" CKQ 1 CKQ "C5'" C1 C 0 1 N N R 32.247 20.899 27.449 -6.118 -1.258 0.304 "C5'" CKQ 2 CKQ "C4'" C2 C 0 1 N N S 32.388 21.081 25.929 -6.998 -0.019 0.124 "C4'" CKQ 3 CKQ "C3'" C3 C 0 1 N N R 32.616 22.544 25.563 -6.317 1.182 0.788 "C3'" CKQ 4 CKQ "C2'" C4 C 0 1 N N R 33.768 23.130 26.378 -4.923 1.365 0.179 "C2'" CKQ 5 CKQ "C1'" C5 C 0 1 N N S 33.548 22.876 27.871 -4.123 0.072 0.357 "C1'" CKQ 6 CKQ C1 C6 C 0 1 Y N N 34.710 23.363 28.685 -2.771 0.224 -0.291 C1 CKQ 7 CKQ "O2'" O2 O 0 1 N N N 33.884 24.539 26.147 -4.250 2.438 0.842 "O2'" CKQ 8 CKQ "O3'" O3 O 0 1 N N N 32.907 22.649 24.169 -7.095 2.359 0.561 "O3'" CKQ 9 CKQ "O4'" O4 O 0 1 N N N 31.207 20.597 25.296 -8.271 -0.244 0.733 "O4'" CKQ 10 CKQ "C6'" C7 C 0 1 N N N 32.183 19.445 27.862 -6.762 -2.449 -0.408 "C6'" CKQ 11 CKQ "O6'" O5 O 0 1 N N N 33.254 18.691 27.289 -6.002 -3.630 -0.145 "O6'" CKQ 12 CKQ N5 N1 N 0 1 Y N N 34.672 23.938 29.920 -1.570 0.033 0.307 N5 CKQ 13 CKQ C4 C8 C 0 1 Y N N 35.951 24.205 30.284 -0.629 0.280 -0.655 C4 CKQ 14 CKQ N3 N2 N 0 1 Y N N 36.757 23.808 29.324 -1.278 0.599 -1.754 N3 CKQ 15 CKQ N2 N3 N 0 1 Y N N 35.978 23.280 28.314 -2.544 0.558 -1.533 N2 CKQ 16 CKQ C6 C9 C 0 1 Y N N 36.389 24.840 31.529 0.839 0.205 -0.491 C6 CKQ 17 CKQ C11 C10 C 0 1 Y N N 35.568 25.063 32.637 1.386 -0.154 0.743 C11 CKQ 18 CKQ C10 C11 C 0 1 Y N N 36.066 25.668 33.779 2.752 -0.224 0.895 C10 CKQ 19 CKQ C9 C12 C 0 1 Y N N 37.417 26.045 33.876 3.591 0.064 -0.183 C9 CKQ 20 CKQ C8 C13 C 0 1 Y N N 38.206 25.852 32.737 3.044 0.423 -1.416 C8 CKQ 21 CKQ C7 C14 C 0 1 Y N N 37.715 25.250 31.604 1.678 0.488 -1.571 C7 CKQ 22 CKQ C12 C15 C 0 1 Y N N 37.991 26.758 35.055 5.061 -0.011 -0.018 C12 CKQ 23 CKQ C17 C16 C 0 1 Y N N 37.190 27.397 36.012 5.607 -0.375 1.214 C17 CKQ 24 CKQ C16 C17 C 0 1 Y N N 37.750 28.113 37.060 6.973 -0.445 1.368 C16 CKQ 25 CKQ C15 C18 C 0 1 Y N N 39.129 28.246 37.172 7.813 -0.152 0.291 C15 CKQ 26 CKQ C14 C19 C 0 1 Y N N 39.933 27.639 36.221 7.265 0.212 -0.942 C14 CKQ 27 CKQ C13 C20 C 0 1 Y N N 39.378 26.919 35.182 5.899 0.277 -1.096 C13 CKQ 28 CKQ C18 C21 C 0 1 N N N 39.756 29.059 38.276 9.278 -0.226 0.455 C18 CKQ 29 CKQ O19 O6 O 0 1 N N N 41.011 29.082 38.345 9.753 -0.543 1.528 O19 CKQ 30 CKQ O20 O7 O 0 1 N N N 39.007 29.751 38.992 10.088 0.057 -0.584 O20 CKQ 31 CKQ H1 H1 H 0 1 N N N 31.326 21.403 27.778 -6.016 -1.481 1.366 H1 CKQ 32 CKQ H2 H2 H 0 1 N N N 33.257 20.498 25.591 -7.133 0.181 -0.939 H2 CKQ 33 CKQ H3 H3 H 0 1 N N N 31.701 23.109 25.796 -6.226 1.003 1.859 H3 CKQ 34 CKQ H4 H4 H 0 1 N N N 34.698 22.628 26.075 -5.016 1.593 -0.883 H4 CKQ 35 CKQ H5 H5 H 0 1 N N N 32.643 23.416 28.186 -3.996 -0.133 1.420 H5 CKQ 36 CKQ H6 H6 H 0 1 N N N 34.604 24.886 26.661 -4.704 3.289 0.774 H6 CKQ 37 CKQ H7 H7 H 0 1 N N N 33.049 23.561 23.942 -6.722 3.159 0.955 H7 CKQ 38 CKQ H8 H8 H 0 1 N N N 31.073 19.686 25.529 -8.881 0.502 0.657 H8 CKQ 39 CKQ H9 H9 H 0 1 N N N 31.226 19.019 27.526 -7.781 -2.583 -0.043 H9 CKQ 40 CKQ H10 H10 H 0 1 N N N 32.247 19.381 28.958 -6.783 -2.263 -1.482 H10 CKQ 41 CKQ H11 H11 H 0 1 N N N 33.187 17.785 27.566 -6.354 -4.427 -0.566 H11 CKQ 42 CKQ H12 H12 H 0 1 N N N 33.851 24.128 30.459 -1.410 -0.226 1.228 H12 CKQ 43 CKQ H13 H13 H 0 1 N N N 34.532 24.760 32.603 0.737 -0.377 1.577 H13 CKQ 44 CKQ H14 H14 H 0 1 N N N 35.403 25.854 34.611 3.175 -0.501 1.849 H14 CKQ 45 CKQ H15 H15 H 0 1 N N N 39.233 26.187 32.749 3.694 0.646 -2.250 H15 CKQ 46 CKQ H16 H16 H 0 1 N N N 38.369 25.093 30.759 1.255 0.761 -2.526 H16 CKQ 47 CKQ H17 H17 H 0 1 N N N 36.115 27.330 35.932 4.957 -0.602 2.047 H17 CKQ 48 CKQ H18 H18 H 0 1 N N N 37.107 28.572 37.797 7.395 -0.726 2.322 H18 CKQ 49 CKQ H19 H19 H 0 1 N N N 41.007 27.730 36.293 7.914 0.439 -1.776 H19 CKQ 50 CKQ H20 H20 H 0 1 N N N 40.029 26.468 34.448 5.476 0.554 -2.050 H20 CKQ 51 CKQ H21 H21 H 0 1 N N N 39.532 30.282 39.580 11.040 -0.006 -0.428 H21 CKQ 52 # 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 CKQ "O3'" "C3'" SING N N 1 CKQ "O4'" "C4'" SING N N 2 CKQ "C3'" "C4'" SING N N 3 CKQ "C3'" "C2'" SING N N 4 CKQ "C4'" "C5'" SING N N 5 CKQ "O2'" "C2'" SING N N 6 CKQ "C2'" "C1'" SING N N 7 CKQ "O6'" "C6'" SING N N 8 CKQ "C5'" "C6'" SING N N 9 CKQ "C5'" "O5'" SING N N 10 CKQ "C1'" "O5'" SING N N 11 CKQ "C1'" C1 SING N N 12 CKQ N2 C1 DOUB Y N 13 CKQ N2 N3 SING Y N 14 CKQ C1 N5 SING Y N 15 CKQ N3 C4 DOUB Y N 16 CKQ N5 C4 SING Y N 17 CKQ C4 C6 SING N N 18 CKQ C6 C7 DOUB Y N 19 CKQ C6 C11 SING Y N 20 CKQ C7 C8 SING Y N 21 CKQ C11 C10 DOUB Y N 22 CKQ C8 C9 DOUB Y N 23 CKQ C10 C9 SING Y N 24 CKQ C9 C12 SING N N 25 CKQ C12 C13 DOUB Y N 26 CKQ C12 C17 SING Y N 27 CKQ C13 C14 SING Y N 28 CKQ C17 C16 DOUB Y N 29 CKQ C14 C15 DOUB Y N 30 CKQ C16 C15 SING Y N 31 CKQ C15 C18 SING N N 32 CKQ C18 O19 DOUB N N 33 CKQ C18 O20 SING N N 34 CKQ "C5'" H1 SING N N 35 CKQ "C4'" H2 SING N N 36 CKQ "C3'" H3 SING N N 37 CKQ "C2'" H4 SING N N 38 CKQ "C1'" H5 SING N N 39 CKQ "O2'" H6 SING N N 40 CKQ "O3'" H7 SING N N 41 CKQ "O4'" H8 SING N N 42 CKQ "C6'" H9 SING N N 43 CKQ "C6'" H10 SING N N 44 CKQ "O6'" H11 SING N N 45 CKQ N5 H12 SING N N 46 CKQ C11 H13 SING N N 47 CKQ C10 H14 SING N N 48 CKQ C8 H15 SING N N 49 CKQ C7 H16 SING N N 50 CKQ C17 H17 SING N N 51 CKQ C16 H18 SING N N 52 CKQ C14 H19 SING N N 53 CKQ C13 H20 SING N N 54 CKQ O20 H21 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 CKQ InChI InChI 1.03 "InChI=1S/C21H21N3O7/c25-9-14-15(26)16(27)17(28)18(31-14)20-22-19(23-24-20)12-5-1-10(2-6-12)11-3-7-13(8-4-11)21(29)30/h1-8,14-18,25-28H,9H2,(H,29,30)(H,22,23,24)/t14-,15-,16+,17-,18-/m1/s1" CKQ InChIKey InChI 1.03 UQZVJUDMJCTDEV-UYTYNIKBSA-N CKQ SMILES_CANONICAL CACTVS 3.385 "OC[C@H]1O[C@H]([C@H](O)[C@@H](O)[C@@H]1O)c2[nH]c(nn2)c3ccc(cc3)c4ccc(cc4)C(O)=O" CKQ SMILES CACTVS 3.385 "OC[CH]1O[CH]([CH](O)[CH](O)[CH]1O)c2[nH]c(nn2)c3ccc(cc3)c4ccc(cc4)C(O)=O" CKQ SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "c1cc(ccc1c2ccc(cc2)C(=O)O)c3[nH]c(nn3)[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O" CKQ SMILES "OpenEye OEToolkits" 2.0.6 "c1cc(ccc1c2ccc(cc2)C(=O)O)c3[nH]c(nn3)C4C(C(C(C(O4)CO)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 CKQ "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "4-[4-[5-[(2~{S},3~{R},4~{R},5~{S},6~{R})-6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl]-4~{H}-1,2,4-triazol-3-yl]phenyl]benzoic 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 CKQ "Create component" 2017-11-28 EBI CKQ "Initial release" 2018-02-28 RCSB #