data_F7L # _chem_comp.id F7L _chem_comp.name "(2S)-1-[(2-fluorobenzyl)oxy]-3-(pyrrolidin-1-yl)propan-2-ol" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C14 H20 F N O2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2010-11-18 _chem_comp.pdbx_modified_date 2011-10-28 _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 253.313 _chem_comp.one_letter_code ? _chem_comp.three_letter_code F7L _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 3PMU _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 F7L O1 O1 O 0 1 N N N -1.457 6.034 9.661 -1.676 -0.881 0.788 O1 F7L 1 F7L C2 C2 C 0 1 N N S -1.387 5.261 8.532 -1.596 0.097 -0.252 C2 F7L 2 F7L C3 C3 C 0 1 N N N -1.960 6.052 7.374 -0.392 1.008 -0.003 C3 F7L 3 F7L O4 O4 O 0 1 N N N -1.433 7.359 7.349 0.812 0.247 -0.107 O4 F7L 4 F7L C5 C5 C 0 1 N N N -1.800 8.205 6.275 2.002 1.007 0.110 C5 F7L 5 F7L C6 C6 C 0 1 Y N N -3.235 8.587 6.376 3.204 0.109 -0.024 C6 F7L 6 F7L C7 C7 C 0 1 Y N N -4.223 7.874 5.644 3.036 -1.232 -0.315 C7 F7L 7 F7L C8 C8 C 0 1 Y N N -5.577 8.242 5.743 4.139 -2.057 -0.436 C8 F7L 8 F7L C9 C9 C 0 1 Y N N -5.957 9.308 6.560 5.411 -1.542 -0.268 C9 F7L 9 F7L C10 C10 C 0 1 Y N N -4.975 10.023 7.291 5.581 -0.201 0.023 C10 F7L 10 F7L C11 C11 C 0 1 Y N N -3.616 9.652 7.190 4.478 0.627 0.140 C11 F7L 11 F7L F12 F12 F 0 1 N N N -2.686 10.328 7.885 4.644 1.938 0.418 F12 F7L 12 F7L C13 C13 C 0 1 N N N -2.201 3.959 8.678 -2.876 0.935 -0.263 C13 F7L 13 F7L N14 N14 N 0 1 N N N -1.431 2.935 9.354 -4.032 0.060 -0.502 N14 F7L 14 F7L C15 C15 C 0 1 N N N -2.219 1.755 9.565 -5.253 0.853 -0.758 C15 F7L 15 F7L C16 C16 C 0 1 N N N -1.453 0.987 10.614 -6.435 0.068 -0.158 C16 F7L 16 F7L C17 C17 C 0 1 N N N -0.766 2.061 11.426 -5.803 -1.192 0.475 C17 F7L 17 F7L C18 C18 C 0 1 N N N -1.023 3.351 10.657 -4.329 -0.768 0.695 C18 F7L 18 F7L HO1 HO1 H 0 1 N N N -1.101 5.552 10.398 -1.780 -0.506 1.673 HO1 F7L 19 F7L H2 H2 H 0 1 N N N -0.333 4.994 8.362 -1.480 -0.403 -1.213 H2 F7L 20 F7L H3 H3 H 0 1 N N N -1.704 5.545 6.432 -0.382 1.808 -0.744 H3 F7L 21 F7L H3A H3A H 0 1 N N N -3.053 6.108 7.485 -0.464 1.440 0.996 H3A F7L 22 F7L H5 H5 H 0 1 N N N -1.182 9.115 6.306 2.062 1.806 -0.629 H5 F7L 23 F7L H5A H5A H 0 1 N N N -1.635 7.674 5.326 1.980 1.439 1.110 H5A F7L 24 F7L H7 H7 H 0 1 N N N -3.934 7.048 5.011 2.043 -1.635 -0.446 H7 F7L 25 F7L H8 H8 H 0 1 N N N -6.325 7.698 5.185 4.007 -3.104 -0.663 H8 F7L 26 F7L H9 H9 H 0 1 N N N -6.997 9.588 6.635 6.271 -2.187 -0.362 H9 F7L 27 F7L H10 H10 H 0 1 N N N -5.265 10.849 7.923 6.575 0.201 0.155 H10 F7L 28 F7L H13 H13 H 0 1 N N N -3.108 4.169 9.264 -2.992 1.435 0.698 H13 F7L 29 F7L H13A H13A H 0 0 N N N -2.476 3.596 7.677 -2.815 1.681 -1.056 H13A F7L 30 F7L H15 H15 H 0 1 N N N -3.232 2.007 9.913 -5.171 1.827 -0.276 H15 F7L 31 F7L H15A H15A H 0 0 N N N -2.323 1.172 8.638 -5.397 0.978 -1.831 H15A F7L 32 F7L H16 H16 H 0 1 N N N -2.127 0.383 11.239 -6.936 0.664 0.605 H16 F7L 33 F7L H16A H16A H 0 0 N N N -0.723 0.303 10.156 -7.138 -0.213 -0.942 H16A F7L 34 F7L H17 H17 H 0 1 N N N -1.183 2.116 12.442 -6.282 -1.429 1.425 H17 F7L 35 F7L H17A H17A H 0 0 N N N 0.312 1.861 11.515 -5.863 -2.039 -0.210 H17A F7L 36 F7L H18 H18 H 0 1 N N N -0.112 3.966 10.606 -3.678 -1.642 0.730 H18 F7L 37 F7L H18A H18A H 0 0 N N N -1.809 3.948 11.143 -4.231 -0.177 1.605 H18A F7L 38 # 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 F7L O1 C2 SING N N 1 F7L C2 C3 SING N N 2 F7L C2 C13 SING N N 3 F7L C3 O4 SING N N 4 F7L O4 C5 SING N N 5 F7L C5 C6 SING N N 6 F7L C6 C7 DOUB Y N 7 F7L C6 C11 SING Y N 8 F7L C7 C8 SING Y N 9 F7L C8 C9 DOUB Y N 10 F7L C9 C10 SING Y N 11 F7L C10 C11 DOUB Y N 12 F7L C11 F12 SING N N 13 F7L C13 N14 SING N N 14 F7L N14 C15 SING N N 15 F7L N14 C18 SING N N 16 F7L C15 C16 SING N N 17 F7L C16 C17 SING N N 18 F7L C17 C18 SING N N 19 F7L O1 HO1 SING N N 20 F7L C2 H2 SING N N 21 F7L C3 H3 SING N N 22 F7L C3 H3A SING N N 23 F7L C5 H5 SING N N 24 F7L C5 H5A SING N N 25 F7L C7 H7 SING N N 26 F7L C8 H8 SING N N 27 F7L C9 H9 SING N N 28 F7L C10 H10 SING N N 29 F7L C13 H13 SING N N 30 F7L C13 H13A SING N N 31 F7L C15 H15 SING N N 32 F7L C15 H15A SING N N 33 F7L C16 H16 SING N N 34 F7L C16 H16A SING N N 35 F7L C17 H17 SING N N 36 F7L C17 H17A SING N N 37 F7L C18 H18 SING N N 38 F7L C18 H18A SING N N 39 # 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 F7L SMILES ACDLabs 12.01 "Fc1ccccc1COCC(O)CN2CCCC2" F7L SMILES_CANONICAL CACTVS 3.370 "O[C@H](COCc1ccccc1F)CN2CCCC2" F7L SMILES CACTVS 3.370 "O[CH](COCc1ccccc1F)CN2CCCC2" F7L SMILES_CANONICAL "OpenEye OEToolkits" 1.7.0 "c1ccc(c(c1)COC[C@H](CN2CCCC2)O)F" F7L SMILES "OpenEye OEToolkits" 1.7.0 "c1ccc(c(c1)COCC(CN2CCCC2)O)F" F7L InChI InChI 1.03 "InChI=1S/C14H20FNO2/c15-14-6-2-1-5-12(14)10-18-11-13(17)9-16-7-3-4-8-16/h1-2,5-6,13,17H,3-4,7-11H2/t13-/m0/s1" F7L InChIKey InChI 1.03 HWPXULNASVXWSB-ZDUSSCGKSA-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 F7L "SYSTEMATIC NAME" ACDLabs 12.01 "(2S)-1-[(2-fluorobenzyl)oxy]-3-(pyrrolidin-1-yl)propan-2-ol" F7L "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.0 "(2S)-1-[(2-fluorophenyl)methoxy]-3-pyrrolidin-1-yl-propan-2-ol" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site F7L "Create component" 2010-11-18 RCSB F7L "Modify aromatic_flag" 2011-06-04 RCSB F7L "Modify descriptor" 2011-06-04 RCSB #