data_U0V # _chem_comp.id U0V _chem_comp.name "2-fluoro-N-[2-(pyridin-4-yl)ethyl]benzamide" _chem_comp.type non-polymer _chem_comp.pdbx_type HETAIN _chem_comp.formula "C14 H13 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 2020-04-08 _chem_comp.pdbx_modified_date 2020-04-10 _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 244.264 _chem_comp.one_letter_code ? _chem_comp.three_letter_code U0V _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 5RGK _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 U0V C13 C1 C 0 1 Y N N 4.837 1.134 19.978 3.459 -0.534 -0.001 C13 U0V 1 U0V C15 C2 C 0 1 Y N N 6.698 -0.154 19.200 5.412 0.216 -1.152 C15 U0V 2 U0V C17 C3 C 0 1 Y N N 5.607 1.211 17.724 5.414 0.208 1.151 C17 U0V 3 U0V C02 C4 C 0 1 Y N N 1.434 3.791 25.237 -3.820 0.782 0.002 C02 U0V 4 U0V C03 C5 C 0 1 Y N N 0.433 4.498 25.891 -5.109 0.282 -0.004 C03 U0V 5 U0V C04 C6 C 0 1 Y N N -0.873 4.029 25.923 -5.323 -1.084 -0.005 C04 U0V 6 U0V C05 C7 C 0 1 Y N N -1.188 2.837 25.290 -4.251 -1.959 -0.001 C05 U0V 7 U0V C06 C8 C 0 1 Y N N -0.195 2.128 24.626 -2.960 -1.476 0.004 C06 U0V 8 U0V C07 C9 C 0 1 Y N N 1.119 2.595 24.599 -2.733 -0.098 0.001 C07 U0V 9 U0V C08 C10 C 0 1 N N N 2.178 1.782 23.856 -1.353 0.427 0.001 C08 U0V 10 U0V C11 C11 C 0 1 N N N 4.327 1.682 22.479 1.061 0.097 0.000 C11 U0V 11 U0V C12 C12 C 0 1 N N N 3.834 1.609 21.033 2.051 -1.070 -0.002 C12 U0V 12 U0V C14 C13 C 0 1 Y N N 5.850 0.213 20.246 4.120 -0.275 -1.192 C14 U0V 13 U0V C18 C14 C 0 1 Y N N 4.724 1.634 18.703 4.123 -0.283 1.190 C18 U0V 14 U0V F01 F1 F 0 1 N N N 2.716 4.280 25.230 -3.611 2.117 0.004 F01 U0V 15 U0V N10 N1 N 0 1 N N N 3.316 2.437 23.220 -0.308 -0.424 -0.000 N10 U0V 16 U0V N16 N2 N 0 1 Y N N 6.561 0.347 17.980 6.014 0.437 -0.000 N16 U0V 17 U0V O09 O1 O 0 1 N N N 2.050 0.602 23.800 -1.159 1.627 0.003 O09 U0V 18 U0V H151 H1 H 0 0 N N N 7.488 -0.866 19.390 5.933 0.421 -2.076 H151 U0V 19 U0V H171 H2 H 0 0 N N N 5.508 1.603 16.722 5.940 0.401 2.075 H171 U0V 20 U0V H031 H3 H 0 0 N N N 0.675 5.428 26.383 -5.950 0.959 -0.007 H031 U0V 21 U0V H041 H4 H 0 0 N N N -1.639 4.590 26.438 -6.332 -1.470 -0.010 H041 U0V 22 U0V H051 H5 H 0 0 N N N -2.200 2.461 25.313 -4.426 -3.025 -0.002 H051 U0V 23 U0V H061 H6 H 0 0 N N N -0.443 1.204 24.125 -2.125 -2.161 0.008 H061 U0V 24 U0V H112 H7 H 0 0 N N N 5.297 2.198 22.525 1.218 0.705 0.891 H112 U0V 25 U0V H111 H8 H 0 0 N N N 4.430 0.670 22.898 1.218 0.708 -0.889 H111 U0V 26 U0V H121 H9 H 0 0 N N N 2.977 0.920 21.009 1.894 -1.678 -0.893 H121 U0V 27 U0V H122 H10 H 0 0 N N N 3.502 2.617 20.745 1.894 -1.681 0.887 H122 U0V 28 U0V H141 H11 H 0 0 N N N 5.974 -0.204 21.234 3.632 -0.454 -2.139 H141 U0V 29 U0V H181 H12 H 0 0 N N N 3.952 2.352 18.466 3.637 -0.470 2.136 H181 U0V 30 U0V H101 H13 H 0 0 N N N 3.408 3.430 23.293 -0.463 -1.382 -0.002 H101 U0V 31 # # 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 U0V C02 F01 SING N N 1 U0V C03 C02 DOUB Y N 2 U0V C04 C03 SING Y N 3 U0V C05 C04 DOUB Y N 4 U0V C06 C05 SING Y N 5 U0V C07 C06 DOUB Y N 6 U0V C08 C07 SING N N 7 U0V O09 C08 DOUB N N 8 U0V N10 C08 SING N N 9 U0V C11 N10 SING N N 10 U0V C12 C11 SING N N 11 U0V C13 C12 SING N N 12 U0V C14 C13 DOUB Y N 13 U0V C15 C14 SING Y N 14 U0V N16 C15 DOUB Y N 15 U0V C17 N16 SING Y N 16 U0V C18 C17 DOUB Y N 17 U0V C02 C07 SING Y N 18 U0V C13 C18 SING Y N 19 U0V C15 H151 SING N N 20 U0V C17 H171 SING N N 21 U0V C03 H031 SING N N 22 U0V C04 H041 SING N N 23 U0V C05 H051 SING N N 24 U0V C06 H061 SING N N 25 U0V C11 H112 SING N N 26 U0V C11 H111 SING N N 27 U0V C12 H121 SING N N 28 U0V C12 H122 SING N N 29 U0V C14 H141 SING N N 30 U0V C18 H181 SING N N 31 U0V N10 H101 SING N N 32 # # 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 U0V SMILES ACDLabs 12.01 "c2(CCNC(c1c(F)cccc1)=O)ccncc2" U0V InChI InChI 1.03 "InChI=1S/C14H13FN2O/c15-13-4-2-1-3-12(13)14(18)17-10-7-11-5-8-16-9-6-11/h1-6,8-9H,7,10H2,(H,17,18)" U0V InChIKey InChI 1.03 HQJMILNSKHZGJL-UHFFFAOYSA-N U0V SMILES_CANONICAL CACTVS 3.385 "Fc1ccccc1C(=O)NCCc2ccncc2" U0V SMILES CACTVS 3.385 "Fc1ccccc1C(=O)NCCc2ccncc2" U0V SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "c1ccc(c(c1)C(=O)NCCc2ccncc2)F" U0V SMILES "OpenEye OEToolkits" 2.0.7 "c1ccc(c(c1)C(=O)NCCc2ccncc2)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 U0V "SYSTEMATIC NAME" ACDLabs 12.01 "2-fluoro-N-[2-(pyridin-4-yl)ethyl]benzamide" U0V "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "2-fluoranyl-~{N}-(2-pyridin-4-ylethyl)benzamide" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site U0V "Create component" 2020-04-08 RCSB U0V "Initial release" 2020-04-15 RCSB ##