data_V0N # _chem_comp.id V0N _chem_comp.name "2-[(2R,3S,4R,5R)-1-[3-(4-fluorophenyl)propyl]-5-(hydroxymethyl)-3,4-bis(oxidanyl)pyrrolidin-2-yl]-N-methyl-ethanamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C17 H25 F N2 O4" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2015-08-06 _chem_comp.pdbx_modified_date 2015-11-13 _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 340.390 _chem_comp.one_letter_code ? _chem_comp.three_letter_code V0N _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 5ABG _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 V0N C1 C1 C 0 1 N N N 27.772 52.643 250.468 -0.592 -0.098 -0.766 C1 V0N 1 V0N C2 C2 C 0 1 N N N 27.856 54.708 251.802 1.865 0.100 -1.171 C2 V0N 2 V0N N2 N2 N 0 1 N N N 27.940 51.961 249.170 -1.622 -0.384 0.241 N2 V0N 3 V0N C3 C3 C 0 1 N N R 29.385 51.739 248.904 -2.901 0.270 -0.108 C3 V0N 4 V0N C4 C4 C 0 1 N N S 29.614 50.231 248.871 -3.995 -0.701 0.402 C4 V0N 5 V0N C5 C5 C 0 1 N N R 28.462 49.749 249.716 -3.355 -2.081 0.098 C5 V0N 6 V0N C6 C6 C 0 1 N N R 27.331 50.610 249.198 -1.854 -1.835 0.363 C6 V0N 7 V0N O7 O7 O 0 1 N N N 28.235 48.358 249.556 -3.866 -3.081 0.982 O7 V0N 8 V0N O8 O8 O 0 1 N N N 29.547 49.671 247.553 -4.212 -0.536 1.805 O8 V0N 9 V0N C9 C9 C 0 1 N N N 26.058 50.431 250.024 -1.013 -2.585 -0.672 C9 V0N 10 V0N O10 O10 O 0 1 N N N 26.366 50.326 251.416 -1.532 -2.334 -1.980 O10 V0N 11 V0N C11 C11 C 0 1 N N N 29.894 52.456 247.650 -3.019 1.622 0.598 C11 V0N 12 V0N C12 C12 C 0 1 N N N 28.947 52.367 246.472 -2.193 2.646 -0.138 C12 V0N 13 V0N N13 N13 N 0 1 N N N 29.504 52.519 245.273 -1.914 3.830 0.442 N13 V0N 14 V0N C14 C14 C 0 1 N N N 28.720 52.494 244.055 -1.112 4.826 -0.273 C14 V0N 15 V0N O15 O15 O 0 1 N N N 27.751 52.181 246.622 -1.780 2.405 -1.252 O15 V0N 16 V0N C16 C16 C 0 1 N N N 28.308 54.068 250.490 0.794 -0.234 -0.132 C16 V0N 17 V0N C19 C19 C 0 1 Y N N 28.898 55.429 252.641 3.230 -0.035 -0.547 C19 V0N 18 V0N C20 C20 C 0 1 Y N N 28.427 56.404 253.516 3.894 -1.247 -0.590 C20 V0N 19 V0N C21 C21 C 0 1 Y N N 29.302 57.114 254.328 5.146 -1.371 -0.018 C21 V0N 20 V0N C22 C22 C 0 1 Y N N 30.663 56.844 254.274 5.735 -0.281 0.599 C22 V0N 21 V0N C23 C23 C 0 1 Y N N 31.142 55.867 253.409 5.070 0.933 0.642 C23 V0N 22 V0N C24 C24 C 0 1 Y N N 30.263 55.157 252.596 3.820 1.056 0.065 C24 V0N 23 V0N F25 F25 F 0 1 N N N 31.516 57.527 255.057 6.959 -0.401 1.159 F25 V0N 24 V0N H1 H1 H 0 1 N N N 26.699 52.673 250.707 -0.685 -0.804 -1.591 H1 V0N 25 V0N H2 H2 H 0 1 N N N 27.071 55.439 251.556 1.782 -0.588 -2.013 H2 V0N 26 V0N H3 H3 H 0 1 N N N 29.950 52.138 249.760 -2.980 0.396 -1.188 H3 V0N 27 V0N H4 H4 H 0 1 N N N 30.569 49.987 249.359 -4.923 -0.571 -0.153 H4 V0N 28 V0N H5 H5 H 0 1 N N N 28.654 49.994 250.771 -3.521 -2.363 -0.942 H5 V0N 29 V0N H6 H6 H 0 1 N N N 27.112 50.303 248.165 -1.595 -2.169 1.367 H6 V0N 30 V0N H9 H9 H 0 1 N N N 25.400 51.298 249.865 0.020 -2.241 -0.619 H9 V0N 31 V0N HO10 HO10 H 0 0 N N N 25.563 50.215 251.911 -1.046 -2.779 -2.688 HO10 V0N 32 V0N H1A H1A H 0 1 N N N 28.303 52.061 251.236 -0.722 0.918 -1.140 H1A V0N 33 V0N H11 H11 H 0 1 N N N 30.046 53.518 247.894 -4.062 1.937 0.609 H11 V0N 34 V0N H11A H11A H 0 0 N N N 30.854 52.006 247.358 -2.655 1.531 1.621 H11A V0N 35 V0N HN13 HN13 H 0 0 N N N 30.493 52.654 245.211 -2.245 4.023 1.334 HN13 V0N 36 V0N H14 H14 H 0 1 N N N 29.383 52.638 243.189 -0.992 5.712 0.350 H14 V0N 37 V0N H16 H16 H 0 1 N N N 29.407 54.057 250.436 0.877 0.453 0.710 H16 V0N 38 V0N H20 H20 H 0 1 N N N 27.368 56.611 253.564 3.434 -2.097 -1.072 H20 V0N 39 V0N H21 H21 H 0 1 N N N 28.926 57.873 254.998 5.664 -2.318 -0.052 H21 V0N 40 V0N H2A H2A H 0 1 N N N 27.430 53.909 252.426 1.725 1.122 -1.522 H2A V0N 41 V0N H23 H23 H 0 1 N N N 32.201 55.658 253.368 5.529 1.784 1.124 H23 V0N 42 V0N H24 H24 H 0 1 N N N 30.640 54.395 251.930 3.303 2.003 0.095 H24 V0N 43 V0N H14A H14A H 0 0 N N N 28.209 51.524 243.968 -0.131 4.407 -0.501 H14A V0N 44 V0N H14B H14B H 0 0 N N N 27.973 53.301 244.083 -1.614 5.099 -1.201 H14B V0N 45 V0N H16A H16A H 0 0 N N N 27.905 54.634 249.637 0.934 -1.257 0.219 H16A V0N 46 V0N H9A H9A H 0 1 N N N 25.543 49.515 249.699 -1.051 -3.654 -0.465 H9A V0N 47 V0N HO7 HO7 H 0 1 N N N 27.505 48.091 250.102 -4.820 -3.220 0.909 HO7 V0N 48 V0N HO8 HO8 H 0 1 N N N 29.697 48.734 247.599 -4.888 -1.123 2.170 HO8 V0N 49 # 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 V0N C1 N2 SING N N 1 V0N C1 C16 SING N N 2 V0N C1 H1 SING N N 3 V0N C1 H1A SING N N 4 V0N C2 C16 SING N N 5 V0N C2 C19 SING N N 6 V0N C2 H2 SING N N 7 V0N C2 H2A SING N N 8 V0N N2 C3 SING N N 9 V0N N2 C6 SING N N 10 V0N C3 C4 SING N N 11 V0N C3 C11 SING N N 12 V0N C3 H3 SING N N 13 V0N C4 C5 SING N N 14 V0N C4 O8 SING N N 15 V0N C4 H4 SING N N 16 V0N C5 C6 SING N N 17 V0N C5 O7 SING N N 18 V0N C5 H5 SING N N 19 V0N C6 C9 SING N N 20 V0N C6 H6 SING N N 21 V0N O7 HO7 SING N N 22 V0N O8 HO8 SING N N 23 V0N C9 O10 SING N N 24 V0N C9 H9 SING N N 25 V0N C9 H9A SING N N 26 V0N O10 HO10 SING N N 27 V0N C11 C12 SING N N 28 V0N C11 H11 SING N N 29 V0N C11 H11A SING N N 30 V0N C12 N13 SING N N 31 V0N C12 O15 DOUB N N 32 V0N N13 C14 SING N N 33 V0N N13 HN13 SING N N 34 V0N C14 H14 SING N N 35 V0N C14 H14A SING N N 36 V0N C14 H14B SING N N 37 V0N C16 H16 SING N N 38 V0N C16 H16A SING N N 39 V0N C19 C20 DOUB Y N 40 V0N C19 C24 SING Y N 41 V0N C20 C21 SING Y N 42 V0N C20 H20 SING N N 43 V0N C21 C22 DOUB Y N 44 V0N C21 H21 SING N N 45 V0N C22 C23 SING Y N 46 V0N C22 F25 SING N N 47 V0N C23 C24 DOUB Y N 48 V0N C23 H23 SING N N 49 V0N C24 H24 SING N N 50 # 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 V0N InChI InChI 1.03 "InChI=1S/C17H25FN2O4/c1-19-15(22)9-13-16(23)17(24)14(10-21)20(13)8-2-3-11-4-6-12(18)7-5-11/h4-7,13-14,16-17,21,23-24H,2-3,8-10H2,1H3,(H,19,22)/t13-,14-,16+,17-/m1/s1" V0N InChIKey InChI 1.03 IVSNKOONVYNOFH-TXCZRRACSA-N V0N SMILES_CANONICAL CACTVS 3.385 "CNC(=O)C[C@@H]1[C@H](O)[C@H](O)[C@@H](CO)N1CCCc2ccc(F)cc2" V0N SMILES CACTVS 3.385 "CNC(=O)C[CH]1[CH](O)[CH](O)[CH](CO)N1CCCc2ccc(F)cc2" V0N SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "CNC(=O)C[C@@H]1[C@@H]([C@@H]([C@H](N1CCCc2ccc(cc2)F)CO)O)O" V0N SMILES "OpenEye OEToolkits" 1.7.6 "CNC(=O)CC1C(C(C(N1CCCc2ccc(cc2)F)CO)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 V0N "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "2-[(2R,3S,4R,5R)-1-[3-(4-fluorophenyl)propyl]-5-(hydroxymethyl)-3,4-bis(oxidanyl)pyrrolidin-2-yl]-N-methyl-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 V0N "Create component" 2015-08-06 EBI V0N "Initial release" 2015-11-18 RCSB #