data_JN2 # _chem_comp.id JN2 _chem_comp.name "3-(4-fluorophenyl)-~{N}-[(2~{R},3~{R},4~{S},5~{S},6~{R})-6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl]benzamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C19 H20 F N O6" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2019-03-13 _chem_comp.pdbx_modified_date 2019-04-05 _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 377.364 _chem_comp.one_letter_code ? _chem_comp.three_letter_code JN2 _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 6R0H _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 JN2 C2 C1 C 0 1 N N N 34.656 23.840 29.615 -0.289 0.213 0.133 C2 JN2 1 JN2 C4 C2 C 0 1 Y N N 37.148 23.728 30.057 0.950 1.809 -1.324 C4 JN2 2 JN2 C3 C3 C 0 1 Y N N 35.871 24.170 30.443 0.975 0.752 -0.412 C3 JN2 3 JN2 C9 C4 C 0 1 Y N N 36.738 25.966 33.703 4.683 0.142 -0.119 C9 JN2 4 JN2 C8 C5 C 0 1 Y N N 35.735 24.908 31.635 2.196 0.206 -0.018 C8 JN2 5 JN2 C13 C6 C 0 1 Y N N 37.671 27.429 35.382 7.080 0.113 -0.252 C13 JN2 6 JN2 C14 C7 C 0 1 Y N N 37.800 26.742 34.180 5.871 0.655 -0.637 C14 JN2 7 JN2 C7 C8 C 0 1 Y N N 36.865 25.203 32.419 3.380 0.718 -0.535 C7 JN2 8 JN2 C6 C9 C 0 1 Y N N 38.128 24.741 32.014 3.342 1.774 -1.445 C6 JN2 9 JN2 C10 C10 C 0 1 Y N N 35.562 25.883 34.461 4.722 -0.916 0.786 C10 JN2 10 JN2 C12 C11 C 0 1 Y N N 36.492 27.349 36.124 7.114 -0.939 0.648 C12 JN2 11 JN2 C11 C12 C 0 1 Y N N 35.443 26.575 35.656 5.936 -1.452 1.166 C11 JN2 12 JN2 C5 C13 C 0 1 Y N N 38.273 24.008 30.842 2.131 2.312 -1.834 C5 JN2 13 JN2 "O2'" O1 O 0 1 N N N 33.957 24.510 25.968 -3.233 2.283 1.402 "O2'" JN2 14 JN2 "C2'" C14 C 0 1 N N R 33.878 23.085 26.150 -3.732 1.338 0.454 "C2'" JN2 15 JN2 "C3'" C15 C 0 1 N N S 32.733 22.478 25.315 -5.058 0.760 0.957 "C3'" JN2 16 JN2 "O3'" O2 O 0 1 N N N 32.992 22.513 23.899 -6.030 1.803 1.050 "O3'" JN2 17 JN2 "C4'" C16 C 0 1 N N S 32.444 21.032 25.747 -5.544 -0.308 -0.029 "C4'" JN2 18 JN2 "O4'" O3 O 0 1 N N N 31.238 20.619 25.078 -6.744 -0.905 0.468 "O4'" JN2 19 JN2 "C5'" C17 C 0 1 N N R 32.340 20.863 27.293 -4.463 -1.380 -0.181 "C5'" JN2 20 JN2 "C6'" C18 C 0 1 N N N 32.165 19.406 27.716 -4.916 -2.419 -1.209 "C6'" JN2 21 JN2 "O6'" O4 O 0 1 N N N 33.176 18.564 27.144 -3.961 -3.480 -1.267 "O6'" JN2 22 JN2 "O5'" O5 O 0 1 N N N 33.490 21.403 27.970 -3.248 -0.771 -0.622 "O5'" JN2 23 JN2 "C1'" C19 C 0 1 N N R 33.668 22.806 27.651 -2.721 0.201 0.282 "C1'" JN2 24 JN2 N1 N1 N 0 1 N N N 34.809 23.327 28.392 -1.468 0.739 -0.254 N1 JN2 25 JN2 F15 F1 F 0 1 N N N 36.370 28.026 37.288 8.300 -1.466 1.023 F15 JN2 26 JN2 O2 O6 O 0 1 N N N 33.525 23.969 30.084 -0.265 -0.707 0.927 O2 JN2 27 JN2 H1 H1 H 0 1 N N N 37.263 23.165 29.143 0.006 2.230 -1.635 H1 JN2 28 JN2 H2 H2 H 0 1 N N N 34.759 25.249 31.948 2.221 -0.612 0.688 H2 JN2 29 JN2 H3 H3 H 0 1 N N N 38.491 28.030 35.745 8.001 0.510 -0.654 H3 JN2 30 JN2 H4 H4 H 0 1 N N N 38.718 26.807 33.616 5.845 1.476 -1.339 H4 JN2 31 JN2 H5 H5 H 0 1 N N N 38.996 24.958 32.620 4.262 2.173 -1.847 H5 JN2 32 JN2 H6 H6 H 0 1 N N N 34.741 25.274 34.111 3.804 -1.316 1.190 H6 JN2 33 JN2 H7 H7 H 0 1 N N N 34.527 26.510 36.225 5.967 -2.273 1.867 H7 JN2 34 JN2 H8 H8 H 0 1 N N N 39.248 23.656 30.539 2.106 3.130 -2.539 H8 JN2 35 JN2 H9 H9 H 0 1 N N N 34.669 24.858 26.492 -2.391 2.687 1.149 H9 JN2 36 JN2 H10 H10 H 0 1 N N N 34.823 22.616 25.838 -3.890 1.832 -0.505 H10 JN2 37 JN2 H11 H11 H 0 1 N N N 31.829 23.069 25.521 -4.910 0.309 1.939 H11 JN2 38 JN2 H12 H12 H 0 1 N N N 33.171 23.407 23.631 -5.787 2.514 1.658 H12 JN2 39 JN2 H13 H13 H 0 1 N N N 33.279 20.405 25.401 -5.740 0.153 -0.997 H13 JN2 40 JN2 H14 H14 H 0 1 N N N 31.029 19.725 25.324 -7.471 -0.281 0.594 H14 JN2 41 JN2 H15 H15 H 0 1 N N N 31.446 21.414 27.621 -4.297 -1.868 0.780 H15 JN2 42 JN2 H16 H16 H 0 1 N N N 31.177 19.054 27.383 -5.887 -2.819 -0.918 H16 JN2 43 JN2 H17 H17 H 0 1 N N N 32.227 19.343 28.812 -4.996 -1.949 -2.190 H17 JN2 44 JN2 H18 H18 H 0 1 N N N 33.039 17.667 27.426 -4.184 -4.176 -1.900 H18 JN2 45 JN2 H19 H19 H 0 1 N N N 32.768 23.354 27.966 -2.532 -0.266 1.249 H19 JN2 46 JN2 H20 H20 H 0 1 N N N 35.719 23.300 27.979 -1.487 1.474 -0.887 H20 JN2 47 # # 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 JN2 "O3'" "C3'" SING N N 1 JN2 "O4'" "C4'" SING N N 2 JN2 "C3'" "C4'" SING N N 3 JN2 "C3'" "C2'" SING N N 4 JN2 "C4'" "C5'" SING N N 5 JN2 "O2'" "C2'" SING N N 6 JN2 "C2'" "C1'" SING N N 7 JN2 "O6'" "C6'" SING N N 8 JN2 "C5'" "C6'" SING N N 9 JN2 "C5'" "O5'" SING N N 10 JN2 "C1'" "O5'" SING N N 11 JN2 "C1'" N1 SING N N 12 JN2 N1 C2 SING N N 13 JN2 C2 O2 DOUB N N 14 JN2 C2 C3 SING N N 15 JN2 C4 C3 DOUB Y N 16 JN2 C4 C5 SING Y N 17 JN2 C3 C8 SING Y N 18 JN2 C5 C6 DOUB Y N 19 JN2 C8 C7 DOUB Y N 20 JN2 C6 C7 SING Y N 21 JN2 C7 C9 SING N N 22 JN2 C9 C14 DOUB Y N 23 JN2 C9 C10 SING Y N 24 JN2 C14 C13 SING Y N 25 JN2 C10 C11 DOUB Y N 26 JN2 C13 C12 DOUB Y N 27 JN2 C11 C12 SING Y N 28 JN2 C12 F15 SING N N 29 JN2 C4 H1 SING N N 30 JN2 C8 H2 SING N N 31 JN2 C13 H3 SING N N 32 JN2 C14 H4 SING N N 33 JN2 C6 H5 SING N N 34 JN2 C10 H6 SING N N 35 JN2 C11 H7 SING N N 36 JN2 C5 H8 SING N N 37 JN2 "O2'" H9 SING N N 38 JN2 "C2'" H10 SING N N 39 JN2 "C3'" H11 SING N N 40 JN2 "O3'" H12 SING N N 41 JN2 "C4'" H13 SING N N 42 JN2 "O4'" H14 SING N N 43 JN2 "C5'" H15 SING N N 44 JN2 "C6'" H16 SING N N 45 JN2 "C6'" H17 SING N N 46 JN2 "O6'" H18 SING N N 47 JN2 "C1'" H19 SING N N 48 JN2 N1 H20 SING N N 49 # # 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 JN2 InChI InChI 1.03 "InChI=1S/C19H20FNO6/c20-13-6-4-10(5-7-13)11-2-1-3-12(8-11)18(26)21-19-17(25)16(24)15(23)14(9-22)27-19/h1-8,14-17,19,22-25H,9H2,(H,21,26)/t14-,15-,16+,17-,19-/m1/s1" JN2 InChIKey InChI 1.03 ZNFXGMNTWYBCJQ-OGJJZOIMSA-N JN2 SMILES_CANONICAL CACTVS 3.385 "OC[C@H]1O[C@@H](NC(=O)c2cccc(c2)c3ccc(F)cc3)[C@H](O)[C@@H](O)[C@@H]1O" JN2 SMILES CACTVS 3.385 "OC[CH]1O[CH](NC(=O)c2cccc(c2)c3ccc(F)cc3)[CH](O)[CH](O)[CH]1O" JN2 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "c1cc(cc(c1)C(=O)N[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)c3ccc(cc3)F" JN2 SMILES "OpenEye OEToolkits" 2.0.7 "c1cc(cc(c1)C(=O)NC2C(C(C(C(O2)CO)O)O)O)c3ccc(cc3)F" # _pdbx_chem_comp_identifier.comp_id JN2 _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 "3-(4-fluorophenyl)-~{N}-[(2~{R},3~{R},4~{S},5~{S},6~{R})-6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl]benzamide" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site JN2 "Create component" 2019-03-13 RCSB JN2 "Initial release" 2019-04-10 RCSB ##