data_UX1 # _chem_comp.id UX1 _chem_comp.name "1-[(2-fluorophenyl)methyl]-N-methylcyclopropane-1-carboxamide" _chem_comp.type non-polymer _chem_comp.pdbx_type HETAIN _chem_comp.formula "C12 H14 F N O" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2020-06-03 _chem_comp.pdbx_modified_date 2020-06-12 _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 207.244 _chem_comp.one_letter_code ? _chem_comp.three_letter_code UX1 _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 5RKY _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 UX1 C4 C1 C 0 1 Y N N -19.801 16.805 27.258 -0.904 0.796 0.493 C4 UX1 1 UX1 C5 C2 C 0 1 Y N N -21.024 16.425 26.706 -1.629 1.665 -0.299 C5 UX1 2 UX1 C6 C3 C 0 1 Y N N -21.892 17.371 26.188 -2.833 1.262 -0.847 C6 UX1 3 UX1 C7 C4 C 0 1 Y N N -21.557 18.735 26.190 -3.313 -0.011 -0.602 C7 UX1 4 UX1 C8 C5 C 0 1 Y N N -20.360 19.161 26.746 -2.590 -0.882 0.190 C8 UX1 5 UX1 C10 C6 C 0 1 N N N -19.958 13.509 28.241 2.835 1.701 0.246 C10 UX1 6 UX1 N N1 N 0 1 N N N -18.211 14.913 25.161 0.738 -1.205 -0.914 N UX1 7 UX1 C C7 C 0 1 N N N -17.957 14.490 23.788 0.815 -2.650 -1.144 C UX1 8 UX1 O O1 O 0 1 N N N -18.891 12.801 25.673 2.648 -1.211 0.214 O UX1 9 UX1 C1 C8 C 0 1 N N N -18.703 13.962 26.036 1.686 -0.588 -0.181 C1 UX1 10 UX1 C11 C9 C 0 1 N N N -18.483 13.319 28.460 1.901 1.882 -0.952 C11 UX1 11 UX1 C2 C10 C 0 1 N N N -18.978 14.357 27.460 1.550 0.877 0.147 C2 UX1 12 UX1 C3 C11 C 0 1 N N N -18.791 15.810 27.823 0.405 1.237 1.095 C3 UX1 13 UX1 C9 C12 C 0 1 Y N N -19.504 18.191 27.290 -1.384 -0.480 0.739 C9 UX1 14 UX1 F F1 F 0 1 N N N -18.392 18.582 27.883 -0.679 -1.329 1.518 F UX1 15 UX1 H1 H1 H 0 1 N N N -21.297 15.380 26.682 -1.255 2.660 -0.490 H1 UX1 16 UX1 H2 H2 H 0 1 N N N -22.840 17.056 25.777 -3.398 1.942 -1.466 H2 UX1 17 UX1 H3 H3 H 0 1 N N N -22.235 19.456 25.757 -4.253 -0.324 -1.031 H3 UX1 18 UX1 H4 H4 H 0 1 N N N -20.095 20.208 26.760 -2.966 -1.876 0.382 H4 UX1 19 UX1 H5 H5 H 0 1 N N N -20.574 13.968 29.028 3.779 1.184 0.074 H5 UX1 20 UX1 H6 H6 H 0 1 N N N -20.540 12.730 27.727 2.865 2.500 0.987 H6 UX1 21 UX1 H7 H7 H 0 1 N N N -18.036 15.852 25.457 0.004 -0.693 -1.288 H7 UX1 22 UX1 H8 H8 H 0 1 N N N -17.571 15.341 23.207 1.744 -2.885 -1.663 H8 UX1 23 UX1 H9 H9 H 0 1 N N N -17.215 13.678 23.786 0.791 -3.172 -0.188 H9 UX1 24 UX1 H10 H10 H 0 1 N N N -18.894 14.132 23.336 -0.032 -2.966 -1.753 H10 UX1 25 UX1 H11 H11 H 0 1 N N N -17.987 12.404 28.103 1.316 2.801 -0.999 H11 UX1 26 UX1 H12 H12 H 0 1 N N N -18.021 13.642 29.405 2.230 1.485 -1.912 H12 UX1 27 UX1 H13 H13 H 0 1 N N N -17.794 16.114 27.470 0.387 2.316 1.251 H13 UX1 28 UX1 H14 H14 H 0 1 N N N -18.830 15.885 28.920 0.553 0.735 2.051 H14 UX1 29 # # 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 UX1 C N SING N N 1 UX1 N C1 SING N N 2 UX1 O C1 DOUB N N 3 UX1 C1 C2 SING N N 4 UX1 C6 C7 DOUB Y N 5 UX1 C6 C5 SING Y N 6 UX1 C7 C8 SING Y N 7 UX1 C5 C4 DOUB Y N 8 UX1 C8 C9 DOUB Y N 9 UX1 C4 C9 SING Y N 10 UX1 C4 C3 SING N N 11 UX1 C9 F SING N N 12 UX1 C2 C3 SING N N 13 UX1 C2 C10 SING N N 14 UX1 C2 C11 SING N N 15 UX1 C10 C11 SING N N 16 UX1 C5 H1 SING N N 17 UX1 C6 H2 SING N N 18 UX1 C7 H3 SING N N 19 UX1 C8 H4 SING N N 20 UX1 C10 H5 SING N N 21 UX1 C10 H6 SING N N 22 UX1 N H7 SING N N 23 UX1 C H8 SING N N 24 UX1 C H9 SING N N 25 UX1 C H10 SING N N 26 UX1 C11 H11 SING N N 27 UX1 C11 H12 SING N N 28 UX1 C3 H13 SING N N 29 UX1 C3 H14 SING N N 30 # # 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 UX1 SMILES ACDLabs 12.01 "c1(c(cccc1)F)CC2(CC2)C(NC)=O" UX1 InChI InChI 1.03 "InChI=1S/C12H14FNO/c1-14-11(15)12(6-7-12)8-9-4-2-3-5-10(9)13/h2-5H,6-8H2,1H3,(H,14,15)" UX1 InChIKey InChI 1.03 KIJYNTMPXZUXEI-UHFFFAOYSA-N UX1 SMILES_CANONICAL CACTVS 3.385 "CNC(=O)C1(CC1)Cc2ccccc2F" UX1 SMILES CACTVS 3.385 "CNC(=O)C1(CC1)Cc2ccccc2F" UX1 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CNC(=O)C1(CC1)Cc2ccccc2F" UX1 SMILES "OpenEye OEToolkits" 2.0.7 "CNC(=O)C1(CC1)Cc2ccccc2F" # # 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 UX1 "SYSTEMATIC NAME" ACDLabs 12.01 "1-[(2-fluorophenyl)methyl]-N-methylcyclopropane-1-carboxamide" UX1 "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "1-[(2-fluorophenyl)methyl]-~{N}-methyl-cyclopropane-1-carboxamide" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site UX1 "Create component" 2020-06-03 RCSB UX1 "Initial release" 2020-06-17 RCSB ##