data_CNK # _chem_comp.id CNK _chem_comp.name "(2~{R},3~{S},4~{R},5~{R},6~{S})-2-(hydroxymethyl)-6-(5-naphthalen-1-yl-4~{H}-1,2,4-triazol-3-yl)oxane-3,4,5-triol" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C18 H19 N3 O5" _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 357.361 _chem_comp.one_letter_code ? _chem_comp.three_letter_code CNK _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 6F3U _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 CNK "O5'" O1 O 0 1 N N N 33.530 21.637 28.316 -2.684 -1.014 -0.053 "O5'" CNK 1 CNK "C5'" C1 C 0 1 N N R 32.388 21.120 27.602 -4.079 -1.113 0.243 "C5'" CNK 2 CNK "C4'" C2 C 0 1 N N S 32.579 21.330 26.087 -4.819 0.065 -0.396 "C4'" CNK 3 CNK "C3'" C3 C 0 1 N N R 32.894 22.786 25.769 -4.223 1.376 0.126 "C3'" CNK 4 CNK "C2'" C4 C 0 1 N N R 34.047 23.296 26.640 -2.722 1.399 -0.178 "C2'" CNK 5 CNK "C1'" C5 C 0 1 N N S 33.712 23.044 28.112 -2.063 0.169 0.453 "C1'" CNK 6 CNK C1 C6 C 0 1 Y N N 34.763 23.538 29.066 -0.596 0.153 0.108 C1 CNK 7 CNK "O2'" O2 O 0 1 N N N 34.252 24.695 26.430 -2.142 2.585 0.369 "O2'" CNK 8 CNK "O3'" O3 O 0 1 N N N 33.215 22.909 24.381 -4.858 2.481 -0.520 "O3'" CNK 9 CNK "O4'" O4 O 0 1 N N N 31.388 20.918 25.417 -6.205 0.000 -0.055 "O4'" CNK 10 CNK "C6'" C7 C 0 1 N N N 32.241 19.665 27.992 -4.628 -2.425 -0.319 "C6'" CNK 11 CNK "O6'" O5 O 0 1 N N N 33.263 18.838 27.421 -4.019 -3.526 0.359 "O6'" CNK 12 CNK N5 N1 N 0 1 Y N N 34.533 24.046 30.289 0.438 0.087 0.991 N5 CNK 13 CNK C4 C8 C 0 1 Y N N 35.771 24.355 30.803 1.578 0.098 0.231 C4 CNK 14 CNK N3 N2 N 0 1 Y N N 36.735 24.030 29.952 1.200 0.168 -1.027 N3 CNK 15 CNK N2 N3 N 0 1 Y N N 36.092 23.533 28.865 -0.084 0.195 -1.093 N2 CNK 16 CNK C6 C9 C 0 1 Y N N 35.949 24.902 32.160 2.966 0.043 0.730 C6 CNK 17 CNK C11 C10 C 0 1 Y N N 34.920 24.742 33.082 3.224 0.092 2.091 C11 CNK 18 CNK C10 C11 C 0 1 Y N N 35.030 25.233 34.395 4.529 0.039 2.566 C10 CNK 19 CNK C9 C12 C 0 1 Y N N 36.154 25.871 34.803 5.587 -0.062 1.714 C9 CNK 20 CNK C8 C13 C 0 1 Y N N 37.239 26.072 33.919 5.372 -0.114 0.326 C8 CNK 21 CNK C7 C14 C 0 1 Y N N 37.159 25.584 32.575 4.049 -0.068 -0.177 C7 CNK 22 CNK C15 C15 C 0 1 Y N N 38.403 26.751 34.352 6.447 -0.217 -0.574 C15 CNK 23 CNK C14 C16 C 0 1 Y N N 39.446 26.952 33.510 6.203 -0.265 -1.912 C14 CNK 24 CNK C13 C17 C 0 1 Y N N 39.380 26.495 32.186 4.901 -0.214 -2.405 C13 CNK 25 CNK C12 C18 C 0 1 Y N N 38.280 25.823 31.733 3.835 -0.126 -1.561 C12 CNK 26 CNK H1 H1 H 0 1 N N N 31.482 21.661 27.914 -4.224 -1.091 1.323 H1 CNK 27 CNK H2 H2 H 0 1 N N N 33.425 20.710 25.757 -4.708 0.021 -1.479 H2 CNK 28 CNK H3 H3 H 0 1 N N N 32.002 23.389 25.994 -4.378 1.444 1.203 H3 CNK 29 CNK H4 H4 H 0 1 N N N 34.959 22.736 26.383 -2.569 1.382 -1.257 H4 CNK 30 CNK H5 H5 H 0 1 N N N 32.770 23.566 28.338 -2.182 0.208 1.535 H5 CNK 31 CNK H6 H6 H 0 1 N N N 34.969 24.996 26.976 -2.516 3.404 0.018 H6 CNK 32 CNK H7 H7 H 0 1 N N N 33.412 23.816 24.180 -4.529 3.345 -0.236 H7 CNK 33 CNK H8 H8 H 0 1 N N N 31.205 20.009 25.625 -6.736 0.718 -0.427 H8 CNK 34 CNK H9 H9 H 0 1 N N N 31.261 19.304 27.646 -5.708 -2.460 -0.172 H9 CNK 35 CNK H10 H10 H 0 1 N N N 32.295 19.586 29.088 -4.404 -2.487 -1.385 H10 CNK 36 CNK H11 H11 H 0 1 N N N 33.130 17.937 27.692 -4.321 -4.392 0.053 H11 CNK 37 CNK H12 H12 H 0 1 N N N 33.646 24.173 30.733 0.379 0.041 1.958 H12 CNK 38 CNK H13 H13 H 0 1 N N N 34.017 24.230 32.783 2.404 0.172 2.788 H13 CNK 39 CNK H14 H14 H 0 1 N N N 34.210 25.100 35.086 4.707 0.079 3.631 H14 CNK 40 CNK H15 H15 H 0 1 N N N 36.222 26.231 35.819 6.593 -0.101 2.105 H15 CNK 41 CNK H16 H16 H 0 1 N N N 38.461 27.114 35.368 7.461 -0.258 -0.205 H16 CNK 42 CNK H17 H17 H 0 1 N N N 40.330 27.465 33.860 7.030 -0.344 -2.602 H17 CNK 43 CNK H18 H18 H 0 1 N N N 40.208 26.676 31.517 4.734 -0.254 -3.472 H18 CNK 44 CNK H19 H19 H 0 1 N N N 38.261 25.466 30.714 2.831 -0.087 -1.957 H19 CNK 45 # 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 CNK "O3'" "C3'" SING N N 1 CNK "O4'" "C4'" SING N N 2 CNK "C3'" "C4'" SING N N 3 CNK "C3'" "C2'" SING N N 4 CNK "C4'" "C5'" SING N N 5 CNK "O2'" "C2'" SING N N 6 CNK "C2'" "C1'" SING N N 7 CNK "O6'" "C6'" SING N N 8 CNK "C5'" "C6'" SING N N 9 CNK "C5'" "O5'" SING N N 10 CNK "C1'" "O5'" SING N N 11 CNK "C1'" C1 SING N N 12 CNK N2 C1 DOUB Y N 13 CNK N2 N3 SING Y N 14 CNK C1 N5 SING Y N 15 CNK N3 C4 DOUB Y N 16 CNK N5 C4 SING Y N 17 CNK C4 C6 SING N N 18 CNK C12 C13 DOUB Y N 19 CNK C12 C7 SING Y N 20 CNK C6 C7 DOUB Y N 21 CNK C6 C11 SING Y N 22 CNK C13 C14 SING Y N 23 CNK C7 C8 SING Y N 24 CNK C11 C10 DOUB Y N 25 CNK C14 C15 DOUB Y N 26 CNK C8 C15 SING Y N 27 CNK C8 C9 DOUB Y N 28 CNK C10 C9 SING Y N 29 CNK "C5'" H1 SING N N 30 CNK "C4'" H2 SING N N 31 CNK "C3'" H3 SING N N 32 CNK "C2'" H4 SING N N 33 CNK "C1'" H5 SING N N 34 CNK "O2'" H6 SING N N 35 CNK "O3'" H7 SING N N 36 CNK "O4'" H8 SING N N 37 CNK "C6'" H9 SING N N 38 CNK "C6'" H10 SING N N 39 CNK "O6'" H11 SING N N 40 CNK N5 H12 SING N N 41 CNK C11 H13 SING N N 42 CNK C10 H14 SING N N 43 CNK C9 H15 SING N N 44 CNK C15 H16 SING N N 45 CNK C14 H17 SING N N 46 CNK C13 H18 SING N N 47 CNK C12 H19 SING N N 48 # 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 CNK InChI InChI 1.03 "InChI=1S/C18H19N3O5/c22-8-12-13(23)14(24)15(25)16(26-12)18-19-17(20-21-18)11-7-3-5-9-4-1-2-6-10(9)11/h1-7,12-16,22-25H,8H2,(H,19,20,21)/t12-,13-,14+,15-,16-/m1/s1" CNK InChIKey InChI 1.03 UGWCMNZLMGJTJS-IBEHDNSVSA-N CNK SMILES_CANONICAL CACTVS 3.385 "OC[C@H]1O[C@H]([C@H](O)[C@@H](O)[C@@H]1O)c2[nH]c(nn2)c3cccc4ccccc34" CNK SMILES CACTVS 3.385 "OC[CH]1O[CH]([CH](O)[CH](O)[CH]1O)c2[nH]c(nn2)c3cccc4ccccc34" CNK SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "c1ccc2c(c1)cccc2c3[nH]c(nn3)[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O" CNK SMILES "OpenEye OEToolkits" 2.0.6 "c1ccc2c(c1)cccc2c3[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 CNK "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "(2~{R},3~{S},4~{R},5~{R},6~{S})-2-(hydroxymethyl)-6-(5-naphthalen-1-yl-4~{H}-1,2,4-triazol-3-yl)oxane-3,4,5-triol" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site CNK "Create component" 2017-11-28 EBI CNK "Initial release" 2018-02-28 RCSB #