data_KVN # _chem_comp.id KVN _chem_comp.name "(2~{R},3~{S},4~{S},5~{R},6~{R})-2-(hydroxymethyl)-6-(5-phenyl-1,2,3,4-tetrazol-2-yl)oxane-3,4,5-triol" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C13 H16 N4 O5" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2019-07-01 _chem_comp.pdbx_modified_date 2020-02-14 _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 308.290 _chem_comp.one_letter_code ? _chem_comp.three_letter_code KVN _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 6S52 _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 KVN C7 C1 C 0 1 Y N N 37.281 25.154 31.940 -4.764 -0.460 0.977 C7 KVN 1 KVN C8 C2 C 0 1 Y N N 37.547 25.734 33.170 -6.106 -0.379 0.664 C8 KVN 2 KVN N1 N1 N 0 1 Y N N 34.666 23.371 28.630 -0.262 -0.120 0.213 N1 KVN 3 KVN C4 C3 C 0 1 Y N N 35.692 24.193 30.297 -2.362 -0.207 0.355 C4 KVN 4 KVN C6 C4 C 0 1 Y N N 35.979 24.806 31.594 -3.807 -0.121 0.023 C6 KVN 5 KVN C9 C5 C 0 1 Y N N 36.522 25.992 34.050 -6.500 0.032 -0.597 C9 KVN 6 KVN C10 C6 C 0 1 Y N N 35.231 25.649 33.719 -5.554 0.365 -1.549 C10 KVN 7 KVN C11 C7 C 0 1 Y N N 34.957 25.058 32.498 -4.210 0.298 -1.242 C11 KVN 8 KVN "O5'" O1 O 0 1 N N N 33.498 21.494 28.018 1.913 -1.030 0.052 "O5'" KVN 9 KVN "C5'" C8 C 0 1 N N R 32.352 20.944 27.369 3.254 -0.947 -0.433 "C5'" KVN 10 KVN "C4'" C9 C 0 1 N N S 32.506 21.103 25.832 3.931 0.296 0.152 "C4'" KVN 11 KVN "C3'" C10 C 0 1 N N S 32.788 22.548 25.447 3.117 1.537 -0.226 "C3'" KVN 12 KVN "C2'" C11 C 0 1 N N R 33.927 23.126 26.296 1.681 1.365 0.279 "C2'" KVN 13 KVN "C1'" C12 C 0 1 N N R 33.613 22.876 27.767 1.091 0.082 -0.311 "C1'" KVN 14 KVN "O2'" O2 O 0 1 N N N 34.094 24.536 26.119 0.894 2.485 -0.130 "O2'" KVN 15 KVN "O3'" O3 O 0 1 N N N 33.110 22.614 24.052 3.701 2.694 0.377 "O3'" KVN 16 KVN "O4'" O4 O 0 1 N N N 31.316 20.686 25.166 5.254 0.412 -0.377 "O4'" KVN 17 KVN "C6'" C13 C 0 1 N N N 32.230 19.518 27.866 4.029 -2.196 -0.010 "C6'" KVN 18 KVN "O6'" O5 O 0 1 N N N 33.074 18.604 27.169 3.466 -3.344 -0.649 "O6'" KVN 19 KVN N5 N2 N 0 1 Y N N 34.480 23.882 29.864 -1.353 0.081 -0.443 N5 KVN 20 KVN N3 N3 N 0 1 Y N N 36.623 23.876 29.366 -1.830 -0.599 1.521 N3 KVN 21 KVN N2 N4 N 0 1 Y N N 35.980 23.357 28.341 -0.548 -0.530 1.399 N2 KVN 22 KVN H1 H1 H 0 1 N N N 38.088 24.971 31.246 -4.457 -0.781 1.961 H1 KVN 23 KVN H2 H2 H 0 1 N N N 38.563 25.984 33.439 -6.849 -0.638 1.403 H2 KVN 24 KVN H3 H3 H 0 1 N N N 36.730 26.463 34.999 -7.551 0.094 -0.838 H3 KVN 25 KVN H4 H4 H 0 1 N N N 34.428 25.842 34.415 -5.867 0.685 -2.532 H4 KVN 26 KVN H5 H5 H 0 1 N N N 33.941 24.791 32.247 -3.472 0.562 -1.985 H5 KVN 27 KVN H6 H6 H 0 1 N N N 31.453 21.497 27.678 3.244 -0.877 -1.521 H6 KVN 28 KVN H7 H7 H 0 1 N N N 33.354 20.482 25.506 3.979 0.208 1.237 H7 KVN 29 KVN H8 H8 H 0 1 N N N 31.882 23.140 25.642 3.111 1.653 -1.310 H8 KVN 30 KVN H9 H9 H 0 1 N N N 34.859 22.601 26.039 1.683 1.299 1.367 H9 KVN 31 KVN H10 H10 H 0 1 N N N 32.669 23.384 28.013 1.052 0.165 -1.397 H10 KVN 32 KVN H11 H11 H 0 1 N N N 34.809 24.842 26.665 -0.029 2.443 0.156 H11 KVN 33 KVN H12 H12 H 0 1 N N N 33.286 23.515 23.810 3.235 3.518 0.180 H12 KVN 34 KVN H13 H13 H 0 1 N N N 31.124 19.784 25.395 5.743 1.179 -0.048 H13 KVN 35 KVN H14 H14 H 0 1 N N N 31.186 19.193 27.743 5.074 -2.093 -0.303 H14 KVN 36 KVN H15 H15 H 0 1 N N N 32.497 19.496 28.933 3.965 -2.315 1.071 H15 KVN 37 KVN H16 H16 H 0 1 N N N 32.955 17.730 27.522 3.908 -4.175 -0.426 H16 KVN 38 # # 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 KVN "O3'" "C3'" SING N N 1 KVN "O4'" "C4'" SING N N 2 KVN "C3'" "C4'" SING N N 3 KVN "C3'" "C2'" SING N N 4 KVN "C4'" "C5'" SING N N 5 KVN "O2'" "C2'" SING N N 6 KVN "C2'" "C1'" SING N N 7 KVN "O6'" "C6'" SING N N 8 KVN "C5'" "C6'" SING N N 9 KVN "C5'" "O5'" SING N N 10 KVN "C1'" "O5'" SING N N 11 KVN "C1'" N1 SING N N 12 KVN N2 N1 SING Y N 13 KVN N2 N3 DOUB Y N 14 KVN N1 N5 SING Y N 15 KVN N3 C4 SING Y N 16 KVN N5 C4 DOUB Y N 17 KVN C4 C6 SING N N 18 KVN C6 C7 DOUB Y N 19 KVN C6 C11 SING Y N 20 KVN C7 C8 SING Y N 21 KVN C11 C10 DOUB Y N 22 KVN C8 C9 DOUB Y N 23 KVN C10 C9 SING Y N 24 KVN C7 H1 SING N N 25 KVN C8 H2 SING N N 26 KVN C9 H3 SING N N 27 KVN C10 H4 SING N N 28 KVN C11 H5 SING N N 29 KVN "C5'" H6 SING N N 30 KVN "C4'" H7 SING N N 31 KVN "C3'" H8 SING N N 32 KVN "C2'" H9 SING N N 33 KVN "C1'" H10 SING N N 34 KVN "O2'" H11 SING N N 35 KVN "O3'" H12 SING N N 36 KVN "O4'" H13 SING N N 37 KVN "C6'" H14 SING N N 38 KVN "C6'" H15 SING N N 39 KVN "O6'" H16 SING N N 40 # # 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 KVN InChI InChI 1.03 "InChI=1S/C13H16N4O5/c18-6-8-9(19)10(20)11(21)13(22-8)17-15-12(14-16-17)7-4-2-1-3-5-7/h1-5,8-11,13,18-21H,6H2/t8-,9-,10+,11-,13-/m1/s1" KVN InChIKey InChI 1.03 DNXJDWRGEZLNKO-BZNQNGANSA-N KVN SMILES_CANONICAL CACTVS 3.385 "OC[C@H]1O[C@H]([C@H](O)[C@@H](O)[C@@H]1O)n2nnc(n2)c3ccccc3" KVN SMILES CACTVS 3.385 "OC[CH]1O[CH]([CH](O)[CH](O)[CH]1O)n2nnc(n2)c3ccccc3" KVN SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "c1ccc(cc1)c2nnn(n2)[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O" KVN SMILES "OpenEye OEToolkits" 2.0.7 "c1ccc(cc1)c2nnn(n2)C3C(C(C(C(O3)CO)O)O)O" # _pdbx_chem_comp_identifier.comp_id KVN _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 "(2~{R},3~{S},4~{S},5~{R},6~{R})-2-(hydroxymethyl)-6-(5-phenyl-1,2,3,4-tetrazol-2-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 KVN "Create component" 2019-07-01 EBI KVN "Initial release" 2020-02-19 RCSB ##