data_J5M # _chem_comp.id J5M _chem_comp.name "N-{3-[3-(trifluoromethyl)phenyl]prop-2-yn-1-yl}acetamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C12 H10 F3 N O" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2018-08-13 _chem_comp.pdbx_modified_date 2019-12-13 _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 241.209 _chem_comp.one_letter_code ? _chem_comp.three_letter_code J5M _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 5QIU _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 J5M C C1 C 0 1 N N N 13.325 52.781 20.579 6.473 0.210 1.403 C J5M 1 J5M O O1 O 0 1 N N N 14.010 55.107 20.663 6.104 -0.963 -0.611 O J5M 2 J5M C1 C2 C 0 1 N N N 13.420 54.122 21.301 5.613 -0.296 0.274 C1 J5M 3 J5M C2 C3 C 0 1 N N N 12.957 55.617 23.239 3.460 -0.499 -0.849 C2 J5M 4 J5M C3 C4 C 0 1 N N N 13.707 55.531 24.505 2.072 -0.051 -0.647 C3 J5M 5 J5M C4 C5 C 0 1 N N N 14.329 55.441 25.488 0.965 0.306 -0.486 C4 J5M 6 J5M C5 C6 C 0 1 Y N N 15.071 55.266 26.554 -0.384 0.742 -0.289 C5 J5M 7 J5M C6 C7 C 0 1 Y N N 14.558 54.589 27.664 -0.679 2.105 -0.228 C6 J5M 8 J5M F1 F1 F 0 1 N N N 18.823 56.609 28.802 -5.035 -0.110 0.356 F1 J5M 9 J5M C11 C8 C 0 1 N N N 18.678 56.031 27.634 -3.820 -0.777 0.168 C11 J5M 10 J5M F2 F2 F 0 1 N N N 19.232 54.851 27.503 -3.564 -1.600 1.270 F2 J5M 11 J5M F F3 F 0 1 N N N 18.576 56.814 26.584 -3.891 -1.558 -0.990 F J5M 12 J5M C9 C9 C 0 1 Y N N 17.231 55.542 27.663 -2.710 0.233 0.026 C9 J5M 13 J5M C10 C10 C 0 1 Y N N 16.399 55.716 26.546 -1.411 -0.194 -0.163 C10 J5M 14 J5M C7 C11 C 0 1 Y N N 15.370 54.385 28.782 -1.981 2.518 -0.038 C7 J5M 15 J5M C8 C12 C 0 1 Y N N 16.694 54.857 28.768 -2.994 1.585 0.092 C8 J5M 16 J5M N N1 N 0 1 N N N 12.916 54.348 22.519 4.297 -0.007 0.248 N J5M 17 J5M H1 H1 H 0 1 N N N 13.793 52.864 19.587 6.879 1.187 1.140 H1 J5M 18 J5M H2 H2 H 0 1 N N N 13.846 52.011 21.166 5.872 0.298 2.307 H2 J5M 19 J5M H3 H3 H 0 1 N N N 12.268 52.501 20.463 7.292 -0.488 1.577 H3 J5M 20 J5M H4 H4 H 0 1 N N N 13.437 56.370 22.597 3.490 -1.588 -0.869 H4 J5M 21 J5M H5 H5 H 0 1 N N N 11.926 55.928 23.462 3.834 -0.107 -1.795 H5 J5M 22 J5M H6 H6 H 0 1 N N N 13.541 54.226 27.657 0.111 2.834 -0.328 H6 J5M 23 J5M H7 H7 H 0 1 N N N 16.788 56.205 25.665 -1.191 -1.250 -0.215 H7 J5M 24 J5M H8 H8 H 0 1 N N N 14.984 53.869 29.649 -2.211 3.572 0.010 H8 J5M 25 J5M H9 H9 H 0 1 N N N 17.319 54.688 29.633 -4.012 1.913 0.240 H9 J5M 26 J5M H10 H10 H 0 1 N N N 12.471 53.579 22.978 3.903 0.527 0.956 H10 J5M 27 # # 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 J5M C C1 SING N N 1 J5M O C1 DOUB N N 2 J5M C1 N SING N N 3 J5M N C2 SING N N 4 J5M C2 C3 SING N N 5 J5M C3 C4 TRIP N N 6 J5M C4 C5 SING N N 7 J5M C10 C5 DOUB Y N 8 J5M C10 C9 SING Y N 9 J5M C5 C6 SING Y N 10 J5M F C11 SING N N 11 J5M F2 C11 SING N N 12 J5M C11 C9 SING N N 13 J5M C11 F1 SING N N 14 J5M C9 C8 DOUB Y N 15 J5M C6 C7 DOUB Y N 16 J5M C8 C7 SING Y N 17 J5M C H1 SING N N 18 J5M C H2 SING N N 19 J5M C H3 SING N N 20 J5M C2 H4 SING N N 21 J5M C2 H5 SING N N 22 J5M C6 H6 SING N N 23 J5M C10 H7 SING N N 24 J5M C7 H8 SING N N 25 J5M C8 H9 SING N N 26 J5M N H10 SING N N 27 # # 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 J5M SMILES ACDLabs 12.01 "CC(=O)NCC#Cc1cccc(C(F)(F)F)c1" J5M InChI InChI 1.03 "InChI=1S/C12H10F3NO/c1-9(17)16-7-3-5-10-4-2-6-11(8-10)12(13,14)15/h2,4,6,8H,7H2,1H3,(H,16,17)" J5M InChIKey InChI 1.03 UYLIEUNFURJQLH-UHFFFAOYSA-N J5M SMILES_CANONICAL CACTVS 3.385 "CC(=O)NCC#Cc1cccc(c1)C(F)(F)F" J5M SMILES CACTVS 3.385 "CC(=O)NCC#Cc1cccc(c1)C(F)(F)F" J5M SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "CC(=O)NCC#Cc1cccc(c1)C(F)(F)F" J5M SMILES "OpenEye OEToolkits" 2.0.6 "CC(=O)NCC#Cc1cccc(c1)C(F)(F)F" # # 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 J5M "SYSTEMATIC NAME" ACDLabs 12.01 "N-{3-[3-(trifluoromethyl)phenyl]prop-2-yn-1-yl}acetamide" J5M "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "~{N}-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]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 J5M "Create component" 2018-08-13 RCSB J5M "Initial release" 2019-12-18 RCSB ##