data_HK2 # _chem_comp.id HK2 _chem_comp.name "(1~{S},3~{S},4~{R},6~{R})-2,3,4,6-tetrakis(oxidanyl)-5-[[4-[3-(4-phenylphenoxy)propyl]-1,2,3-triazol-1-yl]methyl]cyclohexan-1-olate" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C24 H28 N3 O6" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge -1 _chem_comp.pdbx_initial_date 2018-12-12 _chem_comp.pdbx_modified_date 2019-03-22 _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 454.496 _chem_comp.one_letter_code ? _chem_comp.three_letter_code HK2 _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag Y _chem_comp.pdbx_ideal_coordinates_details Corina _chem_comp.pdbx_ideal_coordinates_missing_flag N _chem_comp.pdbx_model_coordinates_db_code 6Q6N _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 HK2 C1 C1 C 0 1 N N R -65.484 -39.533 8.448 5.756 -1.027 0.003 C1 HK2 1 HK2 C2 C2 C 0 1 N N S -66.765 -40.007 7.783 6.863 -1.302 1.024 C2 HK2 2 HK2 C3 C3 C 0 1 N N S -67.459 -41.046 8.674 8.186 -0.736 0.505 C3 HK2 3 HK2 C4 C4 C 0 1 N N S -67.719 -40.484 10.083 8.048 0.773 0.297 C4 HK2 4 HK2 C5 C5 C 0 1 N N R -66.393 -40.054 10.730 6.942 1.048 -0.724 C5 HK2 5 HK2 C6 C6 C 0 1 N N S -65.680 -38.984 9.896 5.618 0.482 -0.206 C6 HK2 6 HK2 O7 O1 O 0 1 N N N -64.587 -40.645 8.503 6.088 -1.652 -1.239 O7 HK2 7 HK2 O8 O2 O 0 1 N N N -68.704 -41.501 8.091 9.220 -0.993 1.458 O8 HK2 8 HK2 O9 O3 O 0 1 N N N -68.256 -41.582 10.846 9.285 1.302 -0.187 O9 HK2 9 HK2 O11 O4 O 0 1 N N N -66.598 -39.618 12.042 6.813 2.458 -0.919 O11 HK2 10 HK2 C12 C7 C 0 1 N N N -64.328 -38.622 10.587 4.512 0.757 -1.226 C12 HK2 11 HK2 N13 N1 N 0 1 Y N N -63.636 -37.547 9.884 3.224 0.322 -0.679 N13 HK2 12 HK2 N14 N2 N 0 1 Y N N -64.229 -36.277 9.972 2.953 -0.854 -0.232 N14 HK2 13 HK2 N15 N3 N 0 1 Y N N -63.364 -35.499 9.189 1.734 -0.904 0.176 N15 HK2 14 HK2 C16 C8 C 0 1 Y N N -62.308 -36.243 8.665 1.167 0.294 -0.007 C16 HK2 15 HK2 C17 C9 C 0 1 Y N N -62.520 -37.542 9.125 2.117 1.090 -0.551 C17 HK2 16 HK2 C18 C10 C 0 1 N N N -61.147 -35.745 7.741 -0.249 0.683 0.334 C18 HK2 17 HK2 C19 C11 C 0 1 N N N -59.894 -36.623 7.577 -1.221 -0.275 -0.358 C19 HK2 18 HK2 H1 H1 H 0 1 N N N -65.047 -38.731 7.835 4.813 -1.431 0.373 H1 HK2 19 HK2 H2 H2 H 0 1 N N N -66.549 -40.437 6.794 6.961 -2.377 1.172 H2 HK2 20 HK2 H4 H4 H 0 1 N N N -66.780 -41.906 8.777 8.439 -1.212 -0.442 H4 HK2 21 HK2 H5 H5 H 0 1 N N N -68.418 -39.636 10.036 7.795 1.250 1.244 H5 HK2 22 HK2 H6 H6 H 0 1 N N N -65.740 -40.939 10.748 7.195 0.572 -1.671 H6 HK2 23 HK2 H7 H7 H 0 1 N N N -66.308 -38.082 9.852 5.365 0.958 0.742 H7 HK2 24 HK2 H8 H8 H 0 1 N N N -63.774 -40.377 8.916 6.191 -2.611 -1.181 H8 HK2 25 HK2 H9 H9 H 0 1 N N N -69.108 -42.141 8.665 9.363 -1.931 1.640 H9 HK2 26 HK2 H10 H10 H 0 1 N N N -68.438 -41.293 11.733 10.032 1.164 0.410 H10 HK2 27 HK2 H11 H11 H 0 1 N N N -67.040 -40.298 12.537 7.616 2.885 -1.247 H11 HK2 28 HK2 H12 H12 H 0 1 N N N -63.684 -39.513 10.599 4.473 1.825 -1.441 H12 HK2 29 HK2 H13 H13 H 0 1 N N N -64.530 -38.301 11.620 4.720 0.208 -2.144 H13 HK2 30 HK2 H14 H14 H 0 1 N N N -61.897 -38.398 8.911 2.011 2.127 -0.831 H14 HK2 31 HK2 H15 H15 H 0 1 N N N -60.812 -34.776 8.139 -0.391 0.628 1.413 H15 HK2 32 HK2 H16 H16 H 0 1 N N N -61.573 -35.601 6.737 -0.437 1.701 -0.007 H16 HK2 33 HK2 H17 H17 H 0 1 N N N -59.799 -37.261 8.468 -1.079 -0.221 -1.437 H17 HK2 34 HK2 H18 H18 H 0 1 N N N -60.028 -37.255 6.687 -1.032 -1.293 -0.017 H18 HK2 35 HK2 O1 O5 O -1 1 N N N -67.479 -38.780 7.685 6.531 -0.678 2.266 O1 HK2 36 HK2 C7 C12 C 0 1 N N N ? ? ? -2.658 0.120 -0.012 C7 HK2 37 HK2 O2 O6 O 0 1 N N N ? ? ? -3.566 -0.775 -0.658 O2 HK2 38 HK2 C8 C13 C 0 1 Y N N ? ? ? -4.892 -0.561 -0.453 C8 HK2 39 HK2 C9 C14 C 0 1 Y N N ? ? ? -5.829 -1.394 -1.051 C9 HK2 40 HK2 C10 C15 C 0 1 Y N N ? ? ? -7.175 -1.180 -0.845 C10 HK2 41 HK2 C11 C16 C 0 1 Y N N ? ? ? -7.596 -0.127 -0.034 C11 HK2 42 HK2 C13 C17 C 0 1 Y N N ? ? ? -6.654 0.707 0.565 C13 HK2 43 HK2 C14 C18 C 0 1 Y N N ? ? ? -5.309 0.485 0.359 C14 HK2 44 HK2 C15 C19 C 0 1 Y N N ? ? ? -9.044 0.106 0.189 C15 HK2 45 HK2 C20 C20 C 0 1 Y N N ? ? ? -9.466 1.158 0.999 C20 HK2 46 HK2 C21 C21 C 0 1 Y N N ? ? ? -10.815 1.370 1.203 C21 HK2 47 HK2 C22 C22 C 0 1 Y N N ? ? ? -11.746 0.540 0.607 C22 HK2 48 HK2 C23 C23 C 0 1 Y N N ? ? ? -11.333 -0.506 -0.198 C23 HK2 49 HK2 C24 C24 C 0 1 Y N N ? ? ? -9.987 -0.724 -0.414 C24 HK2 50 HK2 H19 H19 H 0 1 N N N ? ? ? -2.800 0.066 1.067 H19 HK2 51 HK2 H20 H20 H 0 1 N N N ? ? ? -2.847 1.138 -0.352 H20 HK2 52 HK2 H21 H21 H 0 1 N N N ? ? ? -5.502 -2.210 -1.679 H21 HK2 53 HK2 H22 H22 H 0 1 N N N ? ? ? -7.903 -1.828 -1.310 H22 HK2 54 HK2 H23 H23 H 0 1 N N N ? ? ? -6.977 1.524 1.192 H23 HK2 55 HK2 H24 H24 H 0 1 N N N ? ? ? -4.578 1.131 0.823 H24 HK2 56 HK2 H25 H25 H 0 1 N N N ? ? ? -8.740 1.807 1.466 H25 HK2 57 HK2 H26 H26 H 0 1 N N N ? ? ? -11.143 2.186 1.831 H26 HK2 58 HK2 H27 H27 H 0 1 N N N ? ? ? -12.800 0.710 0.770 H27 HK2 59 HK2 H28 H28 H 0 1 N N N ? ? ? -12.065 -1.151 -0.662 H28 HK2 60 HK2 H29 H29 H 0 1 N N N ? ? ? -9.666 -1.541 -1.043 H29 HK2 61 # # 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 HK2 C19 C18 SING N N 1 HK2 C18 C16 SING N N 2 HK2 C2 C1 SING N N 3 HK2 C2 C3 SING N N 4 HK2 O8 C3 SING N N 5 HK2 C1 O7 SING N N 6 HK2 C1 C6 SING N N 7 HK2 C16 C17 DOUB Y N 8 HK2 C16 N15 SING Y N 9 HK2 C3 C4 SING N N 10 HK2 C17 N13 SING Y N 11 HK2 N15 N14 DOUB Y N 12 HK2 N13 N14 SING Y N 13 HK2 N13 C12 SING N N 14 HK2 C6 C12 SING N N 15 HK2 C6 C5 SING N N 16 HK2 C4 C5 SING N N 17 HK2 C4 O9 SING N N 18 HK2 C5 O11 SING N N 19 HK2 C1 H1 SING N N 20 HK2 C2 H2 SING N N 21 HK2 C3 H4 SING N N 22 HK2 C4 H5 SING N N 23 HK2 C5 H6 SING N N 24 HK2 C6 H7 SING N N 25 HK2 O7 H8 SING N N 26 HK2 O8 H9 SING N N 27 HK2 O9 H10 SING N N 28 HK2 O11 H11 SING N N 29 HK2 C12 H12 SING N N 30 HK2 C12 H13 SING N N 31 HK2 C17 H14 SING N N 32 HK2 C18 H15 SING N N 33 HK2 C18 H16 SING N N 34 HK2 C19 H17 SING N N 35 HK2 C19 H18 SING N N 36 HK2 C2 O1 SING N N 37 HK2 C19 C7 SING N N 38 HK2 C7 O2 SING N N 39 HK2 O2 C8 SING N N 40 HK2 C8 C9 SING Y N 41 HK2 C9 C10 DOUB Y N 42 HK2 C10 C11 SING Y N 43 HK2 C11 C13 DOUB Y N 44 HK2 C13 C14 SING Y N 45 HK2 C14 C8 DOUB Y N 46 HK2 C11 C15 SING N N 47 HK2 C15 C20 SING Y N 48 HK2 C20 C21 DOUB Y N 49 HK2 C21 C22 SING Y N 50 HK2 C22 C23 DOUB Y N 51 HK2 C23 C24 SING Y N 52 HK2 C24 C15 DOUB Y N 53 HK2 C7 H19 SING N N 54 HK2 C7 H20 SING N N 55 HK2 C9 H21 SING N N 56 HK2 C10 H22 SING N N 57 HK2 C13 H23 SING N N 58 HK2 C14 H24 SING N N 59 HK2 C20 H25 SING N N 60 HK2 C21 H26 SING N N 61 HK2 C22 H27 SING N N 62 HK2 C23 H28 SING N N 63 HK2 C24 H29 SING N N 64 # # 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 HK2 InChI InChI 1.03 "InChI=1S/C24H28N3O6/c28-20-19(21(29)23(31)24(32)22(20)30)14-27-13-17(25-26-27)7-4-12-33-18-10-8-16(9-11-18)15-5-2-1-3-6-15/h1-3,5-6,8-11,13,19-24,28-30,32H,4,7,12,14H2/q-1/t19-,20-,21-,22+,23+,24-/m1/s1" HK2 InChIKey InChI 1.03 IXNAMNDUIMARJW-WVYLNQBTSA-N HK2 SMILES_CANONICAL CACTVS 3.385 "O[C@@H]1[C@@H](O)[C@@H]([O-])[C@H](O)[C@H](Cn2cc(CCCOc3ccc(cc3)c4ccccc4)nn2)[C@H]1O" HK2 SMILES CACTVS 3.385 "O[CH]1[CH](O)[CH]([O-])[CH](O)[CH](Cn2cc(CCCOc3ccc(cc3)c4ccccc4)nn2)[CH]1O" HK2 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "c1ccc(cc1)c2ccc(cc2)OCCCc3cn(nn3)CC4[C@H]([C@@H](C([C@H]([C@@H]4O)[O-])O)O)O" HK2 SMILES "OpenEye OEToolkits" 2.0.6 "c1ccc(cc1)c2ccc(cc2)OCCCc3cn(nn3)CC4C(C(C(C(C4O)[O-])O)O)O" # _pdbx_chem_comp_identifier.comp_id HK2 _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 "(1~{S},3~{S},4~{R},6~{R})-2,3,4,6-tetrakis(oxidanyl)-5-[[4-[3-(4-phenylphenoxy)propyl]-1,2,3-triazol-1-yl]methyl]cyclohexan-1-olate" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site HK2 "Create component" 2018-12-12 EBI HK2 "Initial release" 2019-03-27 RCSB ##