data_77T # _chem_comp.id 77T _chem_comp.name "2-fluoro-4-[(2S,3S)-3-hydroxy-2,3-dimethylpyrrolidin-1-yl]-3-methylbenzonitrile" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C14 H17 F N2 O" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2016-09-08 _chem_comp.pdbx_modified_date 2017-04-21 _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 248.296 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 77T _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 5T8J _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 77T C5 C1 C 0 1 N N N 28.318 1.912 5.152 -1.717 0.234 1.653 C5 77T 1 77T C6 C2 C 0 1 N N N 28.487 0.457 5.671 -3.243 0.152 1.401 C6 77T 2 77T C7 C3 C 0 1 N N S 27.573 -0.373 4.738 -3.354 0.384 -0.124 C7 77T 3 77T C8 C4 C 0 1 N N N 27.042 -1.661 5.374 -3.677 1.851 -0.415 C8 77T 4 77T C10 C5 C 0 1 Y N N 26.333 3.114 4.328 0.192 -0.052 0.275 C10 77T 5 77T C13 C6 C 0 1 Y N N 25.302 5.725 4.217 2.841 0.689 -0.080 C13 77T 6 77T C1 C7 C 0 1 N N N 25.636 0.151 3.271 -2.102 -1.115 -1.706 C1 77T 7 77T C2 C8 C 0 1 N N S 26.407 0.591 4.512 -1.968 0.020 -0.688 C2 77T 8 77T N4 N1 N 0 1 N N N 27.064 1.897 4.330 -1.138 -0.422 0.453 N4 77T 9 77T O9 O1 O 0 1 N N N 28.273 -0.671 3.530 -4.358 -0.465 -0.683 O9 77T 10 77T C11 C9 C 0 1 Y N N 27.155 4.218 4.061 0.527 1.294 0.150 C11 77T 11 77T C12 C10 C 0 1 Y N N 26.664 5.492 4.012 1.840 1.665 -0.026 C12 77T 12 77T C14 C11 C 0 1 N N N 24.891 7.090 4.131 4.208 1.072 -0.263 C14 77T 13 77T N15 N2 N 0 1 N N N 24.545 8.167 4.072 5.293 1.376 -0.409 N15 77T 14 77T C16 C12 C 0 1 Y N N 24.419 4.647 4.486 2.502 -0.663 0.052 C16 77T 15 77T F17 F1 F 0 1 N N N 23.084 4.875 4.684 3.464 -1.610 0.000 F17 77T 16 77T C18 C13 C 0 1 Y N N 24.932 3.341 4.540 1.183 -1.027 0.228 C18 77T 17 77T C19 C14 C 0 1 N N N 23.911 2.268 4.835 0.815 -2.481 0.370 C19 77T 18 77T H1 H1 H 0 1 N N N 29.180 2.203 4.534 -1.393 1.273 1.718 H1 77T 19 77T H2 H2 H 0 1 N N N 28.218 2.612 5.994 -1.447 -0.309 2.559 H2 77T 20 77T H3 H3 H 0 1 N N N 28.159 0.373 6.718 -3.626 -0.832 1.670 H3 77T 21 77T H4 H4 H 0 1 N N N 29.534 0.130 5.587 -3.768 0.932 1.952 H4 77T 22 77T H5 H5 H 0 1 N N N 26.505 -1.418 6.303 -2.898 2.485 0.007 H5 77T 23 77T H6 H6 H 0 1 N N N 26.355 -2.160 4.674 -3.727 2.004 -1.493 H6 77T 24 77T H7 H7 H 0 1 N N N 27.884 -2.331 5.602 -4.637 2.108 0.033 H7 77T 25 77T H8 H8 H 0 1 N N N 25.166 -0.826 3.458 -2.750 -0.797 -2.522 H8 77T 26 77T H9 H9 H 0 1 N N N 24.858 0.894 3.040 -1.117 -1.367 -2.100 H9 77T 27 77T H10 H10 H 0 1 N N N 26.328 0.068 2.420 -2.533 -1.990 -1.219 H10 77T 28 77T H11 H11 H 0 1 N N N 25.744 0.600 5.390 -1.519 0.892 -1.162 H11 77T 29 77T H12 H12 H 0 1 N N N 28.986 -1.271 3.716 -5.249 -0.295 -0.347 H12 77T 30 77T H13 H13 H 0 1 N N N 28.209 4.056 3.889 -0.245 2.048 0.191 H13 77T 31 77T H14 H14 H 0 1 N N N 27.329 6.320 3.815 2.098 2.710 -0.122 H14 77T 32 77T H15 H15 H 0 1 N N N 23.838 2.120 5.923 0.609 -2.902 -0.614 H15 77T 33 77T H16 H16 H 0 1 N N N 22.932 2.576 4.440 1.642 -3.022 0.831 H16 77T 34 77T H17 H17 H 0 1 N N N 24.220 1.327 4.357 -0.072 -2.572 0.997 H17 77T 35 # 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 77T C1 C2 SING N N 1 77T O9 C7 SING N N 2 77T C12 C11 DOUB Y N 3 77T C12 C13 SING Y N 4 77T C11 C10 SING Y N 5 77T N15 C14 TRIP N N 6 77T C14 C13 SING N N 7 77T C13 C16 DOUB Y N 8 77T C10 N4 SING N N 9 77T C10 C18 DOUB Y N 10 77T N4 C2 SING N N 11 77T N4 C5 SING N N 12 77T C16 C18 SING Y N 13 77T C16 F17 SING N N 14 77T C2 C7 SING N N 15 77T C18 C19 SING N N 16 77T C7 C8 SING N N 17 77T C7 C6 SING N N 18 77T C5 C6 SING N N 19 77T C5 H1 SING N N 20 77T C5 H2 SING N N 21 77T C6 H3 SING N N 22 77T C6 H4 SING N N 23 77T C8 H5 SING N N 24 77T C8 H6 SING N N 25 77T C8 H7 SING N N 26 77T C1 H8 SING N N 27 77T C1 H9 SING N N 28 77T C1 H10 SING N N 29 77T C2 H11 SING N N 30 77T O9 H12 SING N N 31 77T C11 H13 SING N N 32 77T C12 H14 SING N N 33 77T C19 H15 SING N N 34 77T C19 H16 SING N N 35 77T C19 H17 SING N N 36 # 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 77T SMILES ACDLabs 12.01 "C1CC(C)(C(C)N1c2c(c(c(cc2)C#N)F)C)O" 77T InChI InChI 1.03 "InChI=1S/C14H17FN2O/c1-9-12(5-4-11(8-16)13(9)15)17-7-6-14(3,18)10(17)2/h4-5,10,18H,6-7H2,1-3H3/t10-,14-/m0/s1" 77T InChIKey InChI 1.03 OAXYYUPBCKQHBM-HZMBPMFUSA-N 77T SMILES_CANONICAL CACTVS 3.385 "C[C@@H]1N(CC[C@]1(C)O)c2ccc(C#N)c(F)c2C" 77T SMILES CACTVS 3.385 "C[CH]1N(CC[C]1(C)O)c2ccc(C#N)c(F)c2C" 77T SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "Cc1c(ccc(c1F)C#N)N2CC[C@]([C@@H]2C)(C)O" 77T SMILES "OpenEye OEToolkits" 2.0.6 "Cc1c(ccc(c1F)C#N)N2CCC(C2C)(C)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 77T "SYSTEMATIC NAME" ACDLabs 12.01 "2-fluoro-4-[(2S,3S)-3-hydroxy-2,3-dimethylpyrrolidin-1-yl]-3-methylbenzonitrile" 77T "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "4-[(2~{S},3~{S})-2,3-dimethyl-3-oxidanyl-pyrrolidin-1-yl]-2-fluoranyl-3-methyl-benzenecarbonitrile" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 77T "Create component" 2016-09-08 RCSB 77T "Initial release" 2017-04-26 RCSB #