data_H9J # _chem_comp.id H9J _chem_comp.name "2,2,2-trifluoro-N-[(1R,2R,3R,4R,5R,6R)-2,3,5,6-tetrahydroxy-4-(hydroxymethyl)cyclohexyl]acetamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C9 H14 F3 N O6" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2018-06-18 _chem_comp.pdbx_modified_date 2019-04-19 _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 289.206 _chem_comp.one_letter_code ? _chem_comp.three_letter_code H9J _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 6DTE _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 H9J C1 C1 C 0 1 N N R 20.695 -8.651 3.600 -0.952 -1.485 0.109 C1 H9J 1 H9J C2 C2 C 0 1 N N N 20.088 -7.309 4.135 -0.070 -0.289 -0.256 C2 H9J 2 H9J C3 C3 C 0 1 N N R 19.595 -7.514 5.478 -0.616 0.971 0.417 C3 H9J 3 H9J C4 C4 C 0 1 N N R 18.662 -8.565 5.514 -2.046 1.227 -0.064 C4 H9J 4 H9J C5 C5 C 0 1 N N N 19.118 -9.769 4.974 -2.928 0.031 0.301 C5 H9J 5 H9J C6 C6 C 0 1 N N N 18.094 -10.870 5.016 -4.358 0.287 -0.179 C6 H9J 6 H9J C7 C7 C 0 1 N N N 20.496 -4.923 3.607 2.334 0.081 -0.402 C7 H9J 7 H9J C8 C8 C 0 1 N N N 21.539 -3.853 3.355 3.743 -0.170 0.072 C8 H9J 8 H9J C9 C9 C 0 1 N N R 19.609 -9.673 3.688 -2.382 -1.230 -0.372 C9 H9J 9 H9J F81 F1 F 0 1 N N N 21.621 -3.657 2.048 4.040 -1.532 -0.052 F81 H9J 10 H9J F82 F2 F 0 1 N N N 22.742 -4.196 3.799 4.636 0.574 -0.706 F82 H9J 11 H9J F83 F3 F 0 1 N N N 21.190 -2.711 3.937 3.859 0.213 1.412 F83 H9J 12 H9J N2 N1 N 0 1 N N N 20.894 -6.194 3.902 1.299 -0.534 0.204 N2 H9J 13 H9J O3 O1 O 0 1 N N N 19.024 -6.362 5.972 0.208 2.088 0.076 O3 H9J 14 H9J O4 O2 O 0 1 N N N 18.276 -8.724 6.865 -2.556 2.405 0.565 O4 H9J 15 H9J O6 O3 O 0 1 N N N 17.074 -10.685 3.997 -5.206 -0.775 0.262 O6 H9J 16 H9J O7 O4 O 0 1 N N N 19.332 -4.557 3.513 2.132 0.838 -1.328 O7 H9J 17 H9J O9 O5 O 0 1 N N N 18.632 -9.356 2.796 -2.383 -1.052 -1.789 O9 H9J 18 H9J H1 H1 H 0 1 N N N 20.995 -8.513 2.551 -0.562 -2.384 -0.370 H1 H9J 19 H9J H2 H3 H 0 1 N N N 19.189 -7.160 3.519 -0.071 -0.154 -1.337 H2 H9J 20 H9J H3 H4 H 0 1 N N N 20.450 -7.787 6.114 -0.615 0.836 1.498 H3 H9J 21 H9J H4 H5 H 0 1 N N N 17.775 -8.250 4.945 -2.047 1.363 -1.145 H4 H9J 22 H9J H5 H6 H 0 1 N N N 19.947 -10.111 5.611 -2.927 -0.105 1.383 H5 H9J 23 H9J H62 H7 H 0 1 N N N 17.614 -10.875 6.006 -4.716 1.232 0.230 H62 H9J 24 H9J H61 H8 H 0 1 N N N 18.597 -11.833 4.848 -4.372 0.334 -1.268 H61 H9J 25 H9J H7 H9 H 0 1 N N N 20.050 -10.641 3.406 -3.010 -2.082 -0.112 H7 H9J 26 H9J HN2 H10 H 0 1 N N N 21.881 -6.345 3.958 1.461 -1.139 0.945 HN2 H9J 27 H9J HO3 H11 H 0 1 N N N 18.707 -6.518 6.854 -0.080 2.924 0.469 HO3 H9J 28 H9J HO4 H12 H 0 1 N N N 17.971 -7.892 7.208 -2.045 3.204 0.377 HO4 H9J 29 H9J HO6 H13 H 0 1 N N N 16.443 -11.393 4.048 -6.130 -0.679 -0.007 HO6 H9J 30 H9J H02 H14 H 0 1 N N N 17.936 -10.001 2.845 -2.049 -1.814 -2.282 H02 H9J 31 H9J O1 O6 O 0 1 N Y N 21.771 -9.122 4.379 -0.950 -1.663 1.527 O1 H9J 32 H9J H6 H15 H 0 1 N Y N 22.484 -8.495 4.347 -1.490 -2.405 1.831 H6 H9J 33 # # 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 H9J F81 C8 SING N N 1 H9J O9 C9 SING N N 2 H9J C8 C7 SING N N 3 H9J C8 F82 SING N N 4 H9J C8 F83 SING N N 5 H9J O7 C7 DOUB N N 6 H9J C1 C9 SING N N 7 H9J C1 C2 SING N N 8 H9J C7 N2 SING N N 9 H9J C9 C5 SING N N 10 H9J N2 C2 SING N N 11 H9J O6 C6 SING N N 12 H9J C2 C3 SING N N 13 H9J C5 C6 SING N N 14 H9J C5 C4 SING N N 15 H9J C3 C4 SING N N 16 H9J C3 O3 SING N N 17 H9J C4 O4 SING N N 18 H9J C1 H1 SING N N 19 H9J C2 H2 SING N N 20 H9J C3 H3 SING N N 21 H9J C4 H4 SING N N 22 H9J C5 H5 SING N N 23 H9J C6 H62 SING N N 24 H9J C6 H61 SING N N 25 H9J C9 H7 SING N N 26 H9J N2 HN2 SING N N 27 H9J O3 HO3 SING N N 28 H9J O4 HO4 SING N N 29 H9J O6 HO6 SING N N 30 H9J O9 H02 SING N N 31 H9J C1 O1 SING N N 32 H9J O1 H6 SING N N 33 # # 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 H9J SMILES ACDLabs 12.01 "C1(C(C(C(C(C1NC(C(F)(F)F)=O)O)O)CO)O)O" H9J InChI InChI 1.03 "InChI=1S/C9H14F3NO6/c10-9(11,12)8(19)13-3-6(17)4(15)2(1-14)5(16)7(3)18/h2-7,14-18H,1H2,(H,13,19)/t2-,3-,4-,5-,6-,7-/m1/s1" H9J InChIKey InChI 1.03 RPAYCNWWSJECNN-ZGGPPPIHSA-N H9J SMILES_CANONICAL CACTVS 3.385 "OC[C@@H]1[C@@H](O)[C@H](O)[C@@H](NC(=O)C(F)(F)F)[C@@H](O)[C@@H]1O" H9J SMILES CACTVS 3.385 "OC[CH]1[CH](O)[CH](O)[CH](NC(=O)C(F)(F)F)[CH](O)[CH]1O" H9J SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "C(C1[C@H]([C@@H](C([C@H]([C@@H]1O)O)NC(=O)C(F)(F)F)O)O)O" H9J SMILES "OpenEye OEToolkits" 2.0.6 "C(C1C(C(C(C(C1O)O)NC(=O)C(F)(F)F)O)O)O" # # 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 H9J "SYSTEMATIC NAME" ACDLabs 12.01 "2,2,2-trifluoro-N-[(1R,2R,3R,4R,5R,6R)-2,3,5,6-tetrahydroxy-4-(hydroxymethyl)cyclohexyl]acetamide" H9J "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "2,2,2-tris(fluoranyl)-~{N}-[(2~{R},3~{R},5~{R},6~{R})-4-(hydroxymethyl)-2,3,5,6-tetrakis(oxidanyl)cyclohexyl]ethanamide" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site H9J "Create component" 2018-06-18 RCSB H9J "Other modification" 2018-06-18 RCSB H9J "Initial release" 2019-04-24 RCSB ##