data_30X # _chem_comp.id 30X _chem_comp.name "N~2~-[4-cyano-3-(trifluoromethyl)phenyl]-N,N-dimethyl-N~2~-(2,2,2-trifluoroethyl)-L-alaninamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C15 H15 F6 N3 O" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2009-02-13 _chem_comp.pdbx_modified_date 2011-06-04 _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 367.290 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 30X _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 3G8O _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 30X C10 C10 C 0 1 Y N N -3.995 -7.415 26.457 0.025 -1.638 0.256 C10 30X 1 30X C13 C13 C 0 1 N N N -3.748 -9.824 29.357 -3.558 -2.249 -0.492 C13 30X 2 30X C15 C15 C 0 1 Y N N -2.188 -9.480 27.346 -2.360 -0.212 0.163 C15 30X 3 30X C16 C16 C 0 1 Y N N -1.940 -8.752 26.150 -1.191 0.431 0.499 C16 30X 4 30X C17 C17 C 0 1 N N N -1.154 -10.580 27.741 -3.655 0.556 0.111 C17 30X 5 30X C24 C24 C 0 1 N N N -3.797 -5.259 20.620 4.519 -1.993 -1.667 C24 30X 6 30X C25 C25 C 0 1 N N N -4.877 -6.673 22.447 5.036 -1.421 0.751 C25 30X 7 30X C1 C1 C 0 1 N N N -2.008 -4.693 25.274 2.170 -1.491 2.145 C1 30X 8 30X C2 C2 C 0 1 N N S -2.984 -5.560 24.439 2.415 -0.398 1.103 C2 30X 9 30X N3 N3 N 0 1 N N N -2.531 -6.998 24.415 1.184 0.372 0.904 N3 30X 10 30X C4 C4 C 0 1 N N N -1.075 -7.103 24.060 1.194 1.827 1.076 C4 30X 11 30X C5 C5 C 0 1 N N N -0.869 -8.027 22.841 1.404 2.499 -0.282 C5 30X 12 30X F6 F6 F 0 1 N N N -1.698 -7.683 21.871 1.437 3.888 -0.115 F6 30X 13 30X F7 F7 F 0 1 N N N 0.386 -7.907 22.410 2.614 2.066 -0.835 F7 30X 14 30X F8 F8 F 0 1 N N N -1.109 -9.293 23.174 0.351 2.158 -1.139 F8 30X 15 30X C9 C9 C 0 1 Y N N -2.825 -7.715 25.683 0.005 -0.279 0.553 C9 30X 16 30X C11 C11 C 0 1 Y N N -4.265 -8.124 27.657 -1.139 -2.286 -0.092 C11 30X 17 30X C12 C12 C 0 1 Y N N -3.390 -9.151 28.119 -2.343 -1.577 -0.142 C12 30X 18 30X N14 N14 N 0 1 N N N -4.037 -10.359 30.337 -4.522 -2.783 -0.769 N14 30X 19 30X F18 F18 F 0 1 N N N -0.714 -11.189 26.651 -4.183 0.493 -1.183 F18 30X 20 30X F19 F19 F 0 1 N N N -1.675 -11.523 28.517 -4.566 -0.002 1.014 F19 30X 21 30X F20 F20 F 0 1 N N N -0.121 -10.017 28.350 -3.419 1.892 0.453 F20 30X 22 30X C21 C21 C 0 1 N N N -3.046 -5.062 22.974 2.827 -1.031 -0.201 C21 30X 23 30X O22 O22 O 0 1 N N N -2.333 -4.113 22.629 2.022 -1.146 -1.101 O22 30X 24 30X N23 N23 N 0 1 N N N -3.877 -5.647 22.051 4.091 -1.469 -0.368 N23 30X 25 30X H10 H10 H 0 1 N N N -4.675 -6.645 26.125 0.955 -2.186 0.294 H10 30X 26 30X H16 H16 H 0 1 N N N -1.058 -8.984 25.572 -1.202 1.487 0.726 H16 30X 27 30X H24 H24 H 0 1 N N N -3.777 -4.162 20.537 4.336 -3.067 -1.704 H24 30X 28 30X H24A H24A H 0 0 N N N -2.880 -5.676 20.178 3.957 -1.501 -2.460 H24A 30X 29 30X H24B H24B H 0 0 N N N -4.674 -5.651 20.085 5.584 -1.801 -1.803 H24B 30X 30 30X H25 H25 H 0 1 N N N -5.124 -7.300 21.577 5.606 -0.492 0.706 H25 30X 31 30X H25A H25A H 0 0 N N N -4.459 -7.303 23.246 4.488 -1.465 1.692 H25A 30X 32 30X H25B H25B H 0 0 N N N -5.788 -6.175 22.811 5.718 -2.269 0.687 H25B 30X 33 30X H1 H1 H 0 1 N N N -1.103 -4.488 24.684 1.290 -2.069 1.866 H1 30X 34 30X H1A H1A H 0 1 N N N -2.496 -3.743 25.539 3.038 -2.149 2.192 H1A 30X 35 30X H1B H1B H 0 1 N N N -1.732 -5.233 26.192 2.009 -1.032 3.121 H1B 30X 36 30X H2 H2 H 0 1 N N N -3.975 -5.479 24.910 3.206 0.266 1.451 H2 30X 37 30X H4 H4 H 0 1 N N N -0.693 -6.100 23.818 0.243 2.149 1.498 H4 30X 38 30X H4A H4A H 0 1 N N N -0.534 -7.527 24.918 2.005 2.108 1.749 H4A 30X 39 30X H11 H11 H 0 1 N N N -5.148 -7.881 28.230 -1.123 -3.340 -0.327 H11 30X 40 # 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 30X C9 C10 DOUB Y N 1 30X C10 C11 SING Y N 2 30X C10 H10 SING N N 3 30X C12 C13 SING N N 4 30X C13 N14 TRIP N N 5 30X C16 C15 DOUB Y N 6 30X C15 C17 SING N N 7 30X C15 C12 SING Y N 8 30X C9 C16 SING Y N 9 30X C16 H16 SING N N 10 30X F18 C17 SING N N 11 30X C17 F20 SING N N 12 30X C17 F19 SING N N 13 30X C24 N23 SING N N 14 30X C24 H24 SING N N 15 30X C24 H24A SING N N 16 30X C24 H24B SING N N 17 30X N23 C25 SING N N 18 30X C25 H25 SING N N 19 30X C25 H25A SING N N 20 30X C25 H25B SING N N 21 30X C2 C1 SING N N 22 30X C1 H1 SING N N 23 30X C1 H1A SING N N 24 30X C1 H1B SING N N 25 30X C21 C2 SING N N 26 30X N3 C2 SING N N 27 30X C2 H2 SING N N 28 30X C4 N3 SING N N 29 30X N3 C9 SING N N 30 30X C5 C4 SING N N 31 30X C4 H4 SING N N 32 30X C4 H4A SING N N 33 30X F6 C5 SING N N 34 30X F7 C5 SING N N 35 30X C5 F8 SING N N 36 30X C11 C12 DOUB Y N 37 30X C11 H11 SING N N 38 30X N23 C21 SING N N 39 30X O22 C21 DOUB N N 40 # 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 30X SMILES ACDLabs 10.04 "O=C(N(C)C)C(N(c1cc(c(C#N)cc1)C(F)(F)F)CC(F)(F)F)C" 30X SMILES_CANONICAL CACTVS 3.341 "C[C@H](N(CC(F)(F)F)c1ccc(C#N)c(c1)C(F)(F)F)C(=O)N(C)C" 30X SMILES CACTVS 3.341 "C[CH](N(CC(F)(F)F)c1ccc(C#N)c(c1)C(F)(F)F)C(=O)N(C)C" 30X SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "C[C@@H](C(=O)N(C)C)[N@@](CC(F)(F)F)c1ccc(c(c1)C(F)(F)F)C#N" 30X SMILES "OpenEye OEToolkits" 1.5.0 "CC(C(=O)N(C)C)N(CC(F)(F)F)c1ccc(c(c1)C(F)(F)F)C#N" 30X InChI InChI 1.03 "InChI=1S/C15H15F6N3O/c1-9(13(25)23(2)3)24(8-14(16,17)18)11-5-4-10(7-22)12(6-11)15(19,20)21/h4-6,9H,8H2,1-3H3/t9-/m0/s1" 30X InChIKey InChI 1.03 BEFAEFLFXOZVJY-VIFPVBQESA-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 30X "SYSTEMATIC NAME" ACDLabs 10.04 "N~2~-[4-cyano-3-(trifluoromethyl)phenyl]-N,N-dimethyl-N~2~-(2,2,2-trifluoroethyl)-L-alaninamide" 30X "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "(2S)-2-[[4-cyano-3-(trifluoromethyl)phenyl]-(2,2,2-trifluoroethyl)amino]-N,N-dimethyl-propanamide" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 30X "Create component" 2009-02-13 RCSB 30X "Modify aromatic_flag" 2011-06-04 RCSB 30X "Modify descriptor" 2011-06-04 RCSB #