data_JSK # _chem_comp.id JSK _chem_comp.name "(2~{S},3~{S},4~{R})-2-[[4-[4-[2-[2-(2-azanylidenehydrazinyl)ethoxy]ethoxy]phenyl]-1,2,3-triazol-1-yl]methyl]pyrrolidine-3,4-diol" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C17 H25 N7 O4" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2019-03-22 _chem_comp.pdbx_modified_date 2019-06-28 _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 391.425 _chem_comp.one_letter_code ? _chem_comp.three_letter_code JSK _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 6R4K _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 JSK C01 C1 C 0 1 N N N -1.062 -39.283 60.790 -4.909 -1.321 0.502 C01 JSK 1 JSK C02 C2 C 0 1 Y N N -5.326 -37.159 57.483 0.596 0.432 -1.400 C02 JSK 2 JSK C03 C3 C 0 1 N N N -0.849 -37.820 64.100 -7.211 1.566 0.380 C03 JSK 3 JSK C04 C4 C 0 1 N N R -1.118 -39.331 64.599 -8.153 0.452 0.884 C04 JSK 4 JSK C05 C5 C 0 1 N N S -1.360 -40.189 63.334 -7.388 -0.864 0.631 C05 JSK 5 JSK C06 C6 C 0 1 Y N N -3.610 -35.473 56.763 0.315 0.304 0.992 C06 JSK 6 JSK C07 C7 C 0 1 Y N N -4.008 -36.582 57.608 -0.205 0.162 -0.293 C07 JSK 7 JSK C08 C8 C 0 1 Y N N -2.984 -37.023 58.409 -1.611 -0.277 -0.482 C08 JSK 8 JSK C09 C9 C 0 1 Y N N -2.995 -38.304 59.282 -2.516 -0.571 0.496 C09 JSK 9 JSK C10 C10 C 0 1 Y N N -6.233 -36.574 56.534 1.904 0.835 -1.222 C10 JSK 10 JSK C11 C11 C 0 1 Y N N -5.802 -35.465 55.746 2.421 0.970 0.059 C11 JSK 11 JSK C12 C12 C 0 1 Y N N -4.511 -34.916 55.850 1.625 0.702 1.164 C12 JSK 12 JSK C13 C13 C 0 1 N N N -7.750 -35.597 54.298 4.473 1.622 -0.949 C13 JSK 13 JSK C14 C14 C 0 1 N N N -8.357 -34.535 53.363 5.890 2.047 -0.558 C14 JSK 14 JSK C15 C15 C 0 1 N N N -9.686 -34.000 51.465 7.890 1.251 0.497 C15 JSK 15 JSK C16 C16 C 0 1 N N N -10.959 -33.388 52.173 8.499 0.021 1.173 C16 JSK 16 JSK C17 C17 C 0 1 N N S -1.580 -39.152 62.236 -6.048 -0.434 -0.004 C17 JSK 17 JSK N01 N1 N 0 1 N N N -0.540 -38.156 62.719 -5.853 0.968 0.449 N01 JSK 18 JSK N02 N2 N 0 1 Y N N -1.583 -38.205 59.816 -3.656 -0.921 -0.142 N02 JSK 19 JSK N03 N3 N 0 1 Y N N -1.074 -37.118 59.288 -3.454 -0.842 -1.410 N03 JSK 20 JSK N04 N4 N 0 1 Y N N -1.807 -36.441 58.471 -2.250 -0.457 -1.651 N04 JSK 21 JSK N05 N5 N 0 1 N N N -11.375 -32.159 51.309 8.621 -1.063 0.195 N05 JSK 22 JSK N06 N6 N 0 1 N N N -11.368 -31.931 50.009 9.156 -2.299 0.582 N06 JSK 23 JSK N07 N7 N 0 1 N N N -12.178 -32.368 49.109 9.259 -3.216 -0.245 N07 JSK 24 JSK O01 O1 O 0 1 N N N -2.419 -41.195 63.581 -8.119 -1.698 -0.270 O01 JSK 25 JSK O02 O2 O 0 1 N N N -2.113 -39.499 65.624 -9.376 0.465 0.145 O02 JSK 26 JSK O03 O3 O 0 1 N N N -6.648 -34.810 54.794 3.711 1.362 0.231 O03 JSK 27 JSK O04 O4 O 0 1 N N N -9.038 -35.021 52.227 6.553 0.958 0.089 O04 JSK 28 JSK H1 H1 H 0 1 N N N -1.366 -40.268 60.405 -4.814 -1.211 1.582 H1 JSK 29 JSK H2 H2 H 0 1 N N N 0.036 -39.222 60.813 -5.125 -2.362 0.261 H2 JSK 30 JSK H3 H3 H 0 1 N N N -5.621 -38.005 58.085 0.196 0.322 -2.397 H3 JSK 31 JSK H4 H4 H 0 1 N N N -0.003 -37.347 64.620 -7.456 1.836 -0.647 H4 JSK 32 JSK H5 H5 H 0 1 N N N -1.739 -37.180 64.191 -7.276 2.441 1.028 H5 JSK 33 JSK H6 H6 H 0 1 N N N -0.160 -39.673 65.017 -8.353 0.577 1.948 H6 JSK 34 JSK H7 H7 H 0 1 N N N -0.423 -40.721 63.111 -7.213 -1.386 1.572 H7 JSK 35 JSK H8 H8 H 0 1 N N N -2.609 -35.074 56.839 -0.304 0.096 1.852 H8 JSK 36 JSK H9 H9 H 0 1 N N N -3.769 -39.038 59.455 -2.354 -0.534 1.564 H9 JSK 37 JSK H10 H10 H 0 1 N N N -7.231 -36.970 56.418 2.526 1.044 -2.080 H10 JSK 38 JSK H11 H11 H 0 1 N N N -4.220 -34.078 55.234 2.030 0.809 2.159 H11 JSK 39 JSK H12 H12 H 0 1 N N N -8.444 -35.895 55.098 3.999 2.420 -1.519 H12 JSK 40 JSK H13 H13 H 0 1 N N N -7.413 -36.491 53.752 4.520 0.719 -1.558 H13 JSK 41 JSK H14 H14 H 0 1 N N N -7.538 -33.889 53.013 6.445 2.330 -1.452 H14 JSK 42 JSK H15 H15 H 0 1 N N N -9.069 -33.938 53.951 5.839 2.897 0.123 H15 JSK 43 JSK H16 H16 H 0 1 N N N -9.998 -34.431 50.502 7.881 2.085 1.199 H16 JSK 44 JSK H17 H17 H 0 1 N N N -8.964 -33.189 51.287 8.486 1.518 -0.376 H17 JSK 45 JSK H18 H18 H 0 1 N N N -10.712 -33.071 53.197 9.485 0.271 1.563 H18 JSK 46 JSK H19 H19 H 0 1 N N N -11.773 -34.128 52.204 7.855 -0.299 1.992 H19 JSK 47 JSK H20 H20 H 0 1 N N N -2.597 -38.733 62.266 -6.109 -0.477 -1.091 H20 JSK 48 JSK H21 H21 H 0 1 N N N 0.372 -38.563 62.664 -5.492 0.997 1.390 H21 JSK 49 JSK H23 H23 H 0 1 N N N -11.716 -31.389 51.848 8.332 -0.925 -0.720 H23 JSK 50 JSK H24 H24 H 0 1 N N N -12.889 -32.954 49.498 8.970 -3.079 -1.161 H24 JSK 51 JSK H25 H25 H 0 1 N N N -2.150 -41.772 64.286 -8.990 -1.962 0.058 H25 JSK 52 JSK H26 H26 H 0 1 N N N -1.901 -38.945 66.366 -9.878 1.287 0.230 H26 JSK 53 # # 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 JSK N07 N06 DOUB N N 1 JSK N06 N05 SING N N 2 JSK N05 C16 SING N N 3 JSK C15 C16 SING N N 4 JSK C15 O04 SING N N 5 JSK O04 C14 SING N N 6 JSK C14 C13 SING N N 7 JSK C13 O03 SING N N 8 JSK O03 C11 SING N N 9 JSK C11 C12 DOUB Y N 10 JSK C11 C10 SING Y N 11 JSK C12 C06 SING Y N 12 JSK C10 C02 DOUB Y N 13 JSK C06 C07 DOUB Y N 14 JSK C02 C07 SING Y N 15 JSK C07 C08 SING N N 16 JSK C08 N04 SING Y N 17 JSK C08 C09 DOUB Y N 18 JSK N04 N03 DOUB Y N 19 JSK C09 N02 SING Y N 20 JSK N03 N02 SING Y N 21 JSK N02 C01 SING N N 22 JSK C01 C17 SING N N 23 JSK C17 N01 SING N N 24 JSK C17 C05 SING N N 25 JSK N01 C03 SING N N 26 JSK C05 O01 SING N N 27 JSK C05 C04 SING N N 28 JSK C03 C04 SING N N 29 JSK C04 O02 SING N N 30 JSK C01 H1 SING N N 31 JSK C01 H2 SING N N 32 JSK C02 H3 SING N N 33 JSK C03 H4 SING N N 34 JSK C03 H5 SING N N 35 JSK C04 H6 SING N N 36 JSK C05 H7 SING N N 37 JSK C06 H8 SING N N 38 JSK C09 H9 SING N N 39 JSK C10 H10 SING N N 40 JSK C12 H11 SING N N 41 JSK C13 H12 SING N N 42 JSK C13 H13 SING N N 43 JSK C14 H14 SING N N 44 JSK C14 H15 SING N N 45 JSK C15 H16 SING N N 46 JSK C15 H17 SING N N 47 JSK C16 H18 SING N N 48 JSK C16 H19 SING N N 49 JSK C17 H20 SING N N 50 JSK N01 H21 SING N N 51 JSK N05 H23 SING N N 52 JSK N07 H24 SING N N 53 JSK O01 H25 SING N N 54 JSK O02 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 JSK InChI InChI 1.03 "InChI=1S/C17H25N7O4/c18-22-20-5-6-27-7-8-28-13-3-1-12(2-4-13)14-10-24(23-21-14)11-15-17(26)16(25)9-19-15/h1-4,10,15-17,19,25-26H,5-9,11H2,(H2,18,20)/t15-,16+,17-/m0/s1" JSK InChIKey InChI 1.03 WVTAXSQMBJVQAL-BBWFWOEESA-N JSK SMILES_CANONICAL CACTVS 3.385 "O[C@@H]1CN[C@@H](Cn2cc(nn2)c3ccc(OCCOCCNN=N)cc3)[C@@H]1O" JSK SMILES CACTVS 3.385 "O[CH]1CN[CH](Cn2cc(nn2)c3ccc(OCCOCCNN=N)cc3)[CH]1O" JSK SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "[H]/N=N/NCCOCCOc1ccc(cc1)c2cn(nn2)C[C@H]3[C@@H]([C@@H](CN3)O)O" JSK SMILES "OpenEye OEToolkits" 2.0.7 "c1cc(ccc1c2cn(nn2)CC3C(C(CN3)O)O)OCCOCCNN=N" # _pdbx_chem_comp_identifier.comp_id JSK _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~{S},3~{S},4~{R})-2-[[4-[4-[2-[2-(2-azanylidenehydrazinyl)ethoxy]ethoxy]phenyl]-1,2,3-triazol-1-yl]methyl]pyrrolidine-3,4-diol" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site JSK "Create component" 2019-03-22 RCSB JSK "Initial release" 2019-07-03 RCSB ##