data_KG8 # _chem_comp.id KG8 _chem_comp.name "(5~{R},6~{R},7~{S},8~{S})-5-(hydroxymethyl)-2-(3-phenylpropyl)-5,6,7,8-tetrahydroimidazo[1,2-a]pyridine-6,7,8-triol" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C17 H22 N2 O4" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2019-05-21 _chem_comp.pdbx_modified_date 2020-07-03 _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 318.368 _chem_comp.one_letter_code ? _chem_comp.three_letter_code KG8 _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 6RRU _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 KG8 N1 N1 N 0 1 Y N N 48.661 -14.697 -7.658 2.072 -0.612 -0.388 N1 KG8 1 KG8 C4 C1 C 0 1 N N R 47.649 -14.759 -8.720 3.399 -1.078 0.021 C4 KG8 2 KG8 C5 C2 C 0 1 N N N 48.184 -14.312 -10.066 3.260 -2.351 0.859 C5 KG8 3 KG8 C6 C3 C 0 1 Y N N 48.570 -13.936 -6.522 1.663 0.679 -0.359 C6 KG8 4 KG8 C7 C4 C 0 1 Y N N 50.414 -15.102 -6.367 0.016 -0.503 -1.092 C7 KG8 5 KG8 C8 C5 C 0 1 N N N 51.682 -15.603 -5.741 -1.347 -0.872 -1.619 C8 KG8 6 KG8 C10 C6 C 0 1 N N N 52.110 -18.026 -6.493 -3.805 -0.723 -1.198 C10 KG8 7 KG8 C13 C7 C 0 1 Y N N 54.901 -19.513 -4.373 -6.361 1.530 0.428 C13 KG8 8 KG8 C15 C8 C 0 1 Y N N 54.695 -20.819 -6.362 -6.273 -0.525 1.653 C15 KG8 9 KG8 C17 C9 C 0 1 Y N N 49.795 -15.468 -7.525 1.031 -1.359 -0.852 C17 KG8 10 KG8 O1 O1 O 0 1 N N N 45.084 -12.766 -6.672 4.798 2.322 0.782 O1 KG8 11 KG8 C1 C10 C 0 1 N N S 46.218 -13.610 -6.880 3.988 1.353 0.113 C1 KG8 12 KG8 C2 C11 C 0 1 N N S 47.488 -12.973 -6.330 2.530 1.829 0.096 C2 KG8 13 KG8 O2 O2 O 0 1 N N N 47.384 -12.559 -4.973 2.391 2.925 -0.811 O2 KG8 14 KG8 C3 C12 C 0 1 N N R 46.392 -13.914 -8.371 4.071 0.017 0.857 C3 KG8 15 KG8 O3 O3 O 0 1 N N N 45.262 -14.646 -8.817 5.442 -0.324 1.074 O3 KG8 16 KG8 O4 O4 O 0 1 N N N 49.417 -14.916 -10.377 2.740 -3.403 0.044 O4 KG8 17 KG8 N2 N2 N 0 1 Y N N 49.634 -14.153 -5.731 0.434 0.735 -0.781 N2 KG8 18 KG8 C9 C13 C 0 1 N N N 52.490 -16.551 -6.638 -2.421 -0.349 -0.663 C9 KG8 19 KG8 C11 C14 C 0 1 Y N N 53.238 -18.921 -6.026 -4.863 -0.207 -0.256 C11 KG8 20 KG8 C12 C15 C 0 1 Y N N 53.871 -18.690 -4.807 -5.391 1.058 -0.435 C12 KG8 21 KG8 C14 C16 C 0 1 Y N N 55.310 -20.577 -5.151 -6.801 0.740 1.473 C14 KG8 22 KG8 C16 C17 C 0 1 Y N N 53.664 -19.998 -6.798 -5.306 -1.000 0.786 C16 KG8 23 KG8 H1 H1 H 0 1 N N N 47.320 -15.804 -8.822 4.002 -1.285 -0.864 H1 KG8 24 KG8 H2 H2 H 0 1 N N N 48.319 -13.220 -10.048 4.237 -2.639 1.246 H2 KG8 25 KG8 H3 H3 H 0 1 N N N 47.453 -14.579 -10.844 2.580 -2.165 1.690 H3 KG8 26 KG8 H4 H4 H 0 1 N N N 51.423 -16.139 -4.816 -1.488 -0.426 -2.603 H4 KG8 27 KG8 H5 H5 H 0 1 N N N 52.313 -14.736 -5.497 -1.426 -1.956 -1.696 H5 KG8 28 KG8 H6 H6 H 0 1 N N N 51.289 -18.099 -5.765 -3.947 -0.277 -2.182 H6 KG8 29 KG8 H7 H7 H 0 1 N N N 51.765 -18.390 -7.472 -3.884 -1.807 -1.274 H7 KG8 30 KG8 H8 H8 H 0 1 N N N 55.383 -19.321 -3.426 -6.774 2.519 0.288 H8 KG8 31 KG8 H9 H9 H 0 1 N N N 55.017 -21.650 -6.973 -6.616 -1.143 2.470 H9 KG8 32 KG8 H10 H10 H 0 1 N N N 50.133 -16.227 -8.215 1.020 -2.429 -0.999 H10 KG8 33 KG8 H11 H11 H 0 1 N N N 44.989 -12.586 -5.744 4.789 3.195 0.368 H11 KG8 34 KG8 H12 H12 H 0 1 N N N 46.061 -14.564 -6.356 4.342 1.226 -0.910 H12 KG8 35 KG8 H13 H13 H 0 1 N N N 47.705 -12.090 -6.949 2.232 2.140 1.097 H13 KG8 36 KG8 H14 H14 H 0 1 N N N 48.206 -12.173 -4.695 1.488 3.263 -0.885 H14 KG8 37 KG8 H15 H15 H 0 1 N N N 46.459 -12.960 -8.914 3.563 0.105 1.816 H15 KG8 38 KG8 H16 H16 H 0 1 N N N 44.471 -14.159 -8.620 5.931 0.326 1.597 H16 KG8 39 KG8 H17 H17 H 0 1 N N N 49.715 -14.609 -11.225 2.626 -4.242 0.511 H17 KG8 40 KG8 H18 H18 H 0 1 N N N 53.555 -16.442 -6.384 -2.279 -0.794 0.322 H18 KG8 41 KG8 H19 H19 H 0 1 N N N 52.331 -16.255 -7.685 -2.342 0.736 -0.586 H19 KG8 42 KG8 H20 H20 H 0 1 N N N 53.556 -17.860 -4.192 -5.044 1.677 -1.250 H20 KG8 43 KG8 H21 H21 H 0 1 N N N 56.110 -21.219 -4.813 -7.556 1.110 2.150 H21 KG8 44 KG8 H22 H22 H 0 1 N N N 53.187 -20.197 -7.746 -4.894 -1.988 0.926 H22 KG8 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 KG8 O4 C5 SING N N 1 KG8 C5 C4 SING N N 2 KG8 O3 C3 SING N N 3 KG8 C4 C3 SING N N 4 KG8 C4 N1 SING N N 5 KG8 C3 C1 SING N N 6 KG8 N1 C17 SING Y N 7 KG8 N1 C6 SING Y N 8 KG8 C17 C7 DOUB Y N 9 KG8 C1 O1 SING N N 10 KG8 C1 C2 SING N N 11 KG8 C16 C15 DOUB Y N 12 KG8 C16 C11 SING Y N 13 KG8 C9 C10 SING N N 14 KG8 C9 C8 SING N N 15 KG8 C6 C2 SING N N 16 KG8 C6 N2 DOUB Y N 17 KG8 C10 C11 SING N N 18 KG8 C7 C8 SING N N 19 KG8 C7 N2 SING Y N 20 KG8 C15 C14 SING Y N 21 KG8 C2 O2 SING N N 22 KG8 C11 C12 DOUB Y N 23 KG8 C14 C13 DOUB Y N 24 KG8 C12 C13 SING Y N 25 KG8 C4 H1 SING N N 26 KG8 C5 H2 SING N N 27 KG8 C5 H3 SING N N 28 KG8 C8 H4 SING N N 29 KG8 C8 H5 SING N N 30 KG8 C10 H6 SING N N 31 KG8 C10 H7 SING N N 32 KG8 C13 H8 SING N N 33 KG8 C15 H9 SING N N 34 KG8 C17 H10 SING N N 35 KG8 O1 H11 SING N N 36 KG8 C1 H12 SING N N 37 KG8 C2 H13 SING N N 38 KG8 O2 H14 SING N N 39 KG8 C3 H15 SING N N 40 KG8 O3 H16 SING N N 41 KG8 O4 H17 SING N N 42 KG8 C9 H18 SING N N 43 KG8 C9 H19 SING N N 44 KG8 C12 H20 SING N N 45 KG8 C14 H21 SING N N 46 KG8 C16 H22 SING N N 47 # # 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 KG8 InChI InChI 1.03 "InChI=1S/C17H22N2O4/c20-10-13-14(21)15(22)16(23)17-18-12(9-19(13)17)8-4-7-11-5-2-1-3-6-11/h1-3,5-6,9,13-16,20-23H,4,7-8,10H2/t13-,14-,15+,16-/m1/s1" KG8 InChIKey InChI 1.03 QMUUATILFYBNFB-LVQVYYBASA-N KG8 SMILES_CANONICAL CACTVS 3.385 "OC[C@@H]1[C@@H](O)[C@H](O)[C@@H](O)c2nc(CCCc3ccccc3)cn12" KG8 SMILES CACTVS 3.385 "OC[CH]1[CH](O)[CH](O)[CH](O)c2nc(CCCc3ccccc3)cn12" KG8 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "c1ccc(cc1)CCCc2cn3c(n2)[C@@H]([C@H]([C@@H]([C@H]3CO)O)O)O" KG8 SMILES "OpenEye OEToolkits" 2.0.7 "c1ccc(cc1)CCCc2cn3c(n2)C(C(C(C3CO)O)O)O" # _pdbx_chem_comp_identifier.comp_id KG8 _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 "(5~{R},6~{R},7~{S},8~{S})-5-(hydroxymethyl)-2-(3-phenylpropyl)-5,6,7,8-tetrahydroimidazo[1,2-a]pyridine-6,7,8-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 KG8 "Create component" 2019-05-21 EBI KG8 "Initial release" 2020-07-08 RCSB ##