data_9L2 # _chem_comp.id 9L2 _chem_comp.name "(2~{R},3~{S},4~{R},5~{R},6~{R})-5-azanyl-2-(hydroxymethyl)-6-(4-phenyl-1~{H}-imidazol-2-yl)oxane-3,4-diol" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C15 H19 N3 O4" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2017-05-31 _chem_comp.pdbx_modified_date 2017-09-22 _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 305.329 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 9L2 _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 5O50 _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 9L2 "O6'" O1 O 0 1 N N N 33.292 18.763 27.271 3.287 3.418 0.145 "O6'" 9L2 1 9L2 "C6'" C1 C 0 1 N N N 32.263 19.549 27.879 3.554 2.299 -0.703 "C6'" 9L2 2 9L2 "C5'" C2 C 0 1 N N R 32.412 21.027 27.570 3.155 1.008 0.014 "C5'" 9L2 3 9L2 "C4'" C3 C 0 1 N N S 32.548 21.260 26.054 3.555 -0.197 -0.842 "C4'" 9L2 4 9L2 "O4'" O2 O 0 1 N N N 31.341 20.828 25.394 4.975 -0.218 -1.004 "O4'" 9L2 5 9L2 "C3'" C4 C 0 1 N N R 32.821 22.720 25.744 3.099 -1.482 -0.145 "C3'" 9L2 6 9L2 "O3'" O3 O 0 1 N N N 33.134 22.830 24.342 3.402 -2.608 -0.972 "O3'" 9L2 7 9L2 "O5'" O4 O 0 1 N N N 33.535 21.560 28.283 1.742 0.995 0.222 "O5'" 9L2 8 9L2 "C1'" C5 C 0 1 N N R 33.670 22.973 28.107 1.264 -0.162 0.912 "C1'" 9L2 9 9L2 "C2'" C6 C 0 1 N N R 33.957 23.262 26.622 1.587 -1.413 0.091 "C2'" 9L2 10 9L2 "N2'" N1 N 0 1 N N N 34.131 24.717 26.425 1.150 -2.608 0.826 "N2'" 9L2 11 9L2 C1 C7 C 0 1 Y N N 34.761 23.415 28.996 -0.228 -0.055 1.098 C1 9L2 12 9L2 N2 N2 N 0 1 Y N N 36.074 23.242 28.773 -0.864 0.057 2.285 N2 9L2 13 9L2 C3 C8 C 0 1 Y N N 36.774 23.748 29.805 -2.204 0.128 2.026 C3 9L2 14 9L2 C4 C9 C 0 1 Y N N 35.853 24.239 30.704 -2.345 0.057 0.677 C4 9L2 15 9L2 N5 N3 N 0 1 Y N N 34.613 24.033 30.182 -1.112 -0.049 0.141 N5 9L2 16 9L2 C6 C10 C 0 1 Y N N 36.147 24.907 32.002 -3.625 0.096 -0.073 C6 9L2 17 9L2 C7 C11 C 0 1 Y N N 37.437 25.346 32.319 -3.624 0.013 -1.464 C7 9L2 18 9L2 C8 C12 C 0 1 Y N N 37.664 25.984 33.535 -4.817 0.050 -2.156 C8 9L2 19 9L2 C9 C13 C 0 1 Y N N 36.627 26.181 34.445 -6.013 0.168 -1.472 C9 9L2 20 9L2 C10 C14 C 0 1 Y N N 35.344 25.756 34.131 -6.021 0.250 -0.091 C10 9L2 21 9L2 C11 C15 C 0 1 Y N N 35.110 25.106 32.915 -4.833 0.209 0.612 C11 9L2 22 9L2 H1 H1 H 0 1 N N N 33.162 17.847 27.489 3.516 4.272 -0.247 H1 9L2 23 9L2 H2 H2 H 0 1 N N N 31.287 19.206 27.505 2.979 2.395 -1.624 H2 9L2 24 9L2 H3 H3 H 0 1 N N N 32.308 19.409 28.969 4.617 2.269 -0.941 H3 9L2 25 9L2 H4 H4 H 0 1 N N N 31.498 21.538 27.906 3.665 0.955 0.977 H4 9L2 26 9L2 H5 H5 H 0 1 N N N 33.397 20.663 25.691 3.078 -0.123 -1.819 H5 9L2 27 9L2 H6 H6 H 0 1 N N N 31.180 19.914 25.595 5.333 0.570 -1.436 H6 9L2 28 9L2 H7 H7 H 0 1 N N N 31.911 23.298 25.963 3.613 -1.581 0.810 H7 9L2 29 9L2 H8 H8 H 0 1 N N N 33.309 23.739 24.126 4.344 -2.709 -1.169 H8 9L2 30 9L2 H9 H9 H 0 1 N N N 32.736 23.481 28.390 1.748 -0.230 1.886 H9 9L2 31 9L2 H10 H10 H 0 1 N N N 34.888 22.747 26.343 1.070 -1.364 -0.867 H10 9L2 32 9L2 H11 H11 H 0 1 N N N 34.875 25.046 27.006 1.357 -3.448 0.306 H11 9L2 33 9L2 H12 H12 H 0 1 N N N 34.351 24.900 25.467 1.565 -2.639 1.745 H12 9L2 34 9L2 H14 H14 H 0 1 N N N 36.470 22.805 27.965 -0.447 0.081 3.160 H14 9L2 35 9L2 H15 H15 H 0 1 N N N 37.849 23.766 29.908 -2.997 0.222 2.753 H15 9L2 36 9L2 H17 H17 H 0 1 N N N 38.250 25.191 31.626 -2.690 -0.079 -2.000 H17 9L2 37 9L2 H18 H18 H 0 1 N N N 38.658 26.331 33.777 -4.817 -0.014 -3.234 H18 9L2 38 9L2 H19 H19 H 0 1 N N N 36.821 26.663 35.392 -6.945 0.196 -2.017 H19 9L2 39 9L2 H20 H20 H 0 1 N N N 34.531 25.926 34.821 -6.957 0.342 0.439 H20 9L2 40 9L2 H21 H21 H 0 1 N N N 34.116 24.754 32.680 -4.841 0.269 1.690 H21 9L2 41 # 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 9L2 "O3'" "C3'" SING N N 1 9L2 "O4'" "C4'" SING N N 2 9L2 "C3'" "C4'" SING N N 3 9L2 "C3'" "C2'" SING N N 4 9L2 "C4'" "C5'" SING N N 5 9L2 "N2'" "C2'" SING N N 6 9L2 "C2'" "C1'" SING N N 7 9L2 "O6'" "C6'" SING N N 8 9L2 "C5'" "C6'" SING N N 9 9L2 "C5'" "O5'" SING N N 10 9L2 "C1'" "O5'" SING N N 11 9L2 "C1'" C1 SING N N 12 9L2 N2 C1 SING Y N 13 9L2 N2 C3 SING Y N 14 9L2 C1 N5 DOUB Y N 15 9L2 C3 C4 DOUB Y N 16 9L2 N5 C4 SING Y N 17 9L2 C4 C6 SING N N 18 9L2 C6 C7 DOUB Y N 19 9L2 C6 C11 SING Y N 20 9L2 C7 C8 SING Y N 21 9L2 C11 C10 DOUB Y N 22 9L2 C8 C9 DOUB Y N 23 9L2 C10 C9 SING Y N 24 9L2 "O6'" H1 SING N N 25 9L2 "C6'" H2 SING N N 26 9L2 "C6'" H3 SING N N 27 9L2 "C5'" H4 SING N N 28 9L2 "C4'" H5 SING N N 29 9L2 "O4'" H6 SING N N 30 9L2 "C3'" H7 SING N N 31 9L2 "O3'" H8 SING N N 32 9L2 "C1'" H9 SING N N 33 9L2 "C2'" H10 SING N N 34 9L2 "N2'" H11 SING N N 35 9L2 "N2'" H12 SING N N 36 9L2 N2 H14 SING N N 37 9L2 C3 H15 SING N N 38 9L2 C7 H17 SING N N 39 9L2 C8 H18 SING N N 40 9L2 C9 H19 SING N N 41 9L2 C10 H20 SING N N 42 9L2 C11 H21 SING N N 43 # 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 9L2 InChI InChI 1.03 "InChI=1S/C15H19N3O4/c16-11-13(21)12(20)10(7-19)22-14(11)15-17-6-9(18-15)8-4-2-1-3-5-8/h1-6,10-14,19-21H,7,16H2,(H,17,18)/t10-,11-,12-,13-,14-/m1/s1" 9L2 InChIKey InChI 1.03 XNWVPLWFFIGCKG-DHGKCCLASA-N 9L2 SMILES_CANONICAL CACTVS 3.385 "N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]1c2[nH]cc(n2)c3ccccc3" 9L2 SMILES CACTVS 3.385 "N[CH]1[CH](O)[CH](O)[CH](CO)O[CH]1c2[nH]cc(n2)c3ccccc3" 9L2 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "c1ccc(cc1)c2c[nH]c(n2)[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)N" 9L2 SMILES "OpenEye OEToolkits" 2.0.6 "c1ccc(cc1)c2c[nH]c(n2)C3C(C(C(C(O3)CO)O)O)N" # 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 9L2 "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "(2~{R},3~{S},4~{R},5~{R},6~{R})-5-azanyl-2-(hydroxymethyl)-6-(4-phenyl-1~{H}-imidazol-2-yl)oxane-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 9L2 "Create component" 2017-05-31 EBI 9L2 "Initial release" 2017-09-27 RCSB #