data_EN2 # _chem_comp.id EN2 _chem_comp.name "~{N}-[3-[(4-fluorophenyl)carbonylamino]propyl]-1-methyl-6-oxidanylidene-pyridine-3-carboxamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C17 H18 F N3 O3" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2018-01-10 _chem_comp.pdbx_modified_date 2018-05-25 _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 331.342 _chem_comp.one_letter_code ? _chem_comp.three_letter_code EN2 _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 6FGF _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site EBI # 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 EN2 C01 C1 C 0 1 N N N -33.715 37.718 -19.854 -8.235 0.486 0.001 C01 EN2 1 EN2 C03 C2 C 0 1 N N N -35.741 39.222 -20.103 -5.813 0.672 -0.003 C03 EN2 2 EN2 C04 C3 C 0 1 N N N -36.371 40.501 -20.637 -4.548 0.122 -0.001 C04 EN2 3 EN2 C05 C4 C 0 1 N N N -35.558 41.465 -21.433 -4.400 -1.287 0.002 C05 EN2 4 EN2 C06 C5 C 0 1 N N N -34.120 41.172 -21.697 -5.513 -2.067 0.002 C06 EN2 5 EN2 C07 C6 C 0 1 N N N -33.491 39.890 -21.157 -6.784 -1.461 -0.000 C07 EN2 6 EN2 C09 C7 C 0 1 N N N -37.842 40.775 -20.357 -3.359 0.994 -0.002 C09 EN2 7 EN2 C12 C8 C 0 1 N N N -39.851 42.312 -20.531 -0.943 1.317 -0.001 C12 EN2 8 EN2 C13 C9 C 0 1 N N N -40.754 41.254 -21.169 0.321 0.456 0.001 C13 EN2 9 EN2 C14 C10 C 0 1 N N N -41.278 41.645 -22.546 1.555 1.360 0.000 C14 EN2 10 EN2 C16 C11 C 0 1 N N N -43.559 42.825 -22.961 3.979 1.120 0.002 C16 EN2 11 EN2 C18 C12 C 0 1 Y N N -43.044 44.106 -23.642 5.200 0.289 0.005 C18 EN2 12 EN2 C19 C13 C 0 1 Y N N -41.877 44.145 -24.391 5.099 -1.104 0.002 C19 EN2 13 EN2 C20 C14 C 0 1 Y N N -41.462 45.321 -24.989 6.241 -1.876 -0.002 C20 EN2 14 EN2 C21 C15 C 0 1 Y N N -42.214 46.474 -24.862 7.489 -1.271 -0.002 C21 EN2 15 EN2 C23 C16 C 0 1 Y N N -43.388 46.449 -24.125 7.595 0.111 0.001 C23 EN2 16 EN2 C24 C17 C 0 1 Y N N -43.799 45.267 -23.524 6.459 0.892 0.004 C24 EN2 17 EN2 F22 F1 F 0 1 N N N -41.787 47.624 -25.464 8.605 -2.032 -0.005 F22 EN2 18 EN2 N02 N1 N 0 1 N N N -34.311 38.936 -20.369 -6.901 -0.121 0.003 N02 EN2 19 EN2 N11 N2 N 0 1 N N N -38.449 42.027 -20.783 -2.125 0.451 -0.000 N11 EN2 20 EN2 N15 N3 N 0 1 N N N -42.728 41.723 -22.477 2.765 0.535 0.003 N15 EN2 21 EN2 O08 O1 O 0 1 N N N -32.350 39.651 -21.366 -7.786 -2.156 0.000 O08 EN2 22 EN2 O10 O2 O 0 1 N N N -38.470 39.947 -19.794 -3.491 2.202 -0.005 O10 EN2 23 EN2 O17 O3 O 0 1 N N N -44.730 42.717 -22.810 4.070 2.333 -0.000 O17 EN2 24 EN2 H1 H1 H 0 1 N N N -34.473 37.144 -19.301 -8.991 -0.299 -0.004 H1 EN2 25 EN2 H2 H2 H 0 1 N N N -33.336 37.113 -20.691 -8.355 1.102 0.892 H2 EN2 26 EN2 H3 H3 H 0 1 N N N -32.884 37.973 -19.180 -8.350 1.107 -0.888 H3 EN2 27 EN2 H4 H4 H 0 1 N N N -36.335 38.524 -19.531 -5.931 1.745 -0.005 H4 EN2 28 EN2 H5 H5 H 0 1 N N N -36.008 42.369 -21.816 -3.417 -1.735 0.003 H5 EN2 29 EN2 H6 H6 H 0 1 N N N -33.524 41.866 -22.270 -5.424 -3.143 0.004 H6 EN2 30 EN2 H7 H7 H 0 1 N N N -40.099 43.297 -20.953 -0.955 1.948 0.887 H7 EN2 31 EN2 H8 H8 H 0 1 N N N -40.025 42.325 -19.445 -0.954 1.944 -0.893 H8 EN2 32 EN2 H9 H9 H 0 1 N N N -41.615 41.086 -20.505 0.331 -0.172 0.893 H9 EN2 33 EN2 H10 H10 H 0 1 N N N -40.180 40.321 -21.268 0.332 -0.176 -0.887 H10 EN2 34 EN2 H11 H11 H 0 1 N N N -40.981 40.887 -23.286 1.544 1.988 -0.891 H11 EN2 35 EN2 H12 H12 H 0 1 N N N -40.866 42.623 -22.837 1.543 1.992 0.889 H12 EN2 36 EN2 H13 H13 H 0 1 N N N -41.287 43.248 -24.508 4.127 -1.576 0.003 H13 EN2 37 EN2 H14 H14 H 0 1 N N N -40.545 45.339 -25.559 6.164 -2.953 -0.003 H14 EN2 38 EN2 H15 H15 H 0 1 N N N -43.981 47.346 -24.019 8.570 0.577 0.001 H15 EN2 39 EN2 H16 H16 H 0 1 N N N -44.718 45.249 -22.957 6.543 1.969 0.002 H16 EN2 40 EN2 H17 H17 H 0 1 N N N -37.889 42.705 -21.259 -2.019 -0.513 0.002 H17 EN2 41 EN2 H18 H18 H 0 1 N N N -43.203 40.949 -22.058 2.693 -0.432 0.005 H18 EN2 42 # 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 EN2 F22 C21 SING N N 1 EN2 C20 C21 DOUB Y N 2 EN2 C20 C19 SING Y N 3 EN2 C21 C23 SING Y N 4 EN2 C19 C18 DOUB Y N 5 EN2 C23 C24 DOUB Y N 6 EN2 C18 C24 SING Y N 7 EN2 C18 C16 SING N N 8 EN2 C16 O17 DOUB N N 9 EN2 C16 N15 SING N N 10 EN2 C14 N15 SING N N 11 EN2 C14 C13 SING N N 12 EN2 C06 C05 DOUB N N 13 EN2 C06 C07 SING N N 14 EN2 C05 C04 SING N N 15 EN2 O08 C07 DOUB N N 16 EN2 C13 C12 SING N N 17 EN2 C07 N02 SING N N 18 EN2 N11 C12 SING N N 19 EN2 N11 C09 SING N N 20 EN2 C04 C09 SING N N 21 EN2 C04 C03 DOUB N N 22 EN2 N02 C03 SING N N 23 EN2 N02 C01 SING N N 24 EN2 C09 O10 DOUB N N 25 EN2 C01 H1 SING N N 26 EN2 C01 H2 SING N N 27 EN2 C01 H3 SING N N 28 EN2 C03 H4 SING N N 29 EN2 C05 H5 SING N N 30 EN2 C06 H6 SING N N 31 EN2 C12 H7 SING N N 32 EN2 C12 H8 SING N N 33 EN2 C13 H9 SING N N 34 EN2 C13 H10 SING N N 35 EN2 C14 H11 SING N N 36 EN2 C14 H12 SING N N 37 EN2 C19 H13 SING N N 38 EN2 C20 H14 SING N N 39 EN2 C23 H15 SING N N 40 EN2 C24 H16 SING N N 41 EN2 N11 H17 SING N N 42 EN2 N15 H18 SING N N 43 # 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 EN2 InChI InChI 1.03 "InChI=1S/C17H18FN3O3/c1-21-11-13(5-8-15(21)22)17(24)20-10-2-9-19-16(23)12-3-6-14(18)7-4-12/h3-8,11H,2,9-10H2,1H3,(H,19,23)(H,20,24)" EN2 InChIKey InChI 1.03 UZLNHXVIIXNLFM-UHFFFAOYSA-N EN2 SMILES_CANONICAL CACTVS 3.385 "CN1C=C(C=CC1=O)C(=O)NCCCNC(=O)c2ccc(F)cc2" EN2 SMILES CACTVS 3.385 "CN1C=C(C=CC1=O)C(=O)NCCCNC(=O)c2ccc(F)cc2" EN2 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "CN1C=C(C=CC1=O)C(=O)NCCCNC(=O)c2ccc(cc2)F" EN2 SMILES "OpenEye OEToolkits" 2.0.6 "CN1C=C(C=CC1=O)C(=O)NCCCNC(=O)c2ccc(cc2)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 EN2 "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "~{N}-[3-[(4-fluorophenyl)carbonylamino]propyl]-1-methyl-6-oxidanylidene-pyridine-3-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 EN2 "Create component" 2018-01-10 EBI EN2 "Initial release" 2018-05-30 RCSB #