data_F1E # _chem_comp.id F1E _chem_comp.name "ethyl 2-[[(4-aminophenyl)methyl-[(1-methyl-1,2,3-triazol-4-yl)methyl]carbamoyl]amino]ethanoate" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C16 H22 N6 O3" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2018-05-16 _chem_comp.pdbx_modified_date 2018-11-02 _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 346.384 _chem_comp.one_letter_code ? _chem_comp.three_letter_code F1E _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 6GJI _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 F1E O1 O1 O 0 1 N N N -2.313 15.292 -5.009 3.521 -0.851 1.102 O1 F1E 1 F1E C2 C1 C 0 1 N N N -1.253 15.284 -4.475 3.479 -1.562 0.126 C2 F1E 2 F1E O O2 O 0 1 N N N -0.520 14.189 -4.340 4.519 -2.356 -0.172 O F1E 3 F1E C1 C2 C 0 1 N N N -0.986 12.946 -4.803 5.662 -2.308 0.723 C1 F1E 4 F1E C C3 C 0 1 N N N 0.094 11.941 -4.529 6.740 -3.273 0.225 C F1E 5 F1E C3 C4 C 0 1 N N N -0.564 16.464 -3.853 2.255 -1.563 -0.753 C3 F1E 6 F1E N N1 N 0 1 N N N -1.123 17.721 -4.270 1.267 -0.624 -0.215 N F1E 7 F1E C4 C5 C 0 1 N N N -0.932 18.187 -5.480 0.085 -0.458 -0.842 C4 F1E 8 F1E O2 O3 O 0 1 N N N -0.292 17.577 -6.291 -0.161 -1.086 -1.853 O2 F1E 9 F1E N1 N2 N 0 1 N N N -1.488 19.370 -5.732 -0.824 0.405 -0.347 N1 F1E 10 F1E C12 C6 C 0 1 N N N -2.054 20.214 -4.698 -0.528 1.163 0.872 C12 F1E 11 F1E C13 C7 C 0 1 Y N N -0.960 21.146 -4.280 0.137 2.465 0.505 C13 F1E 12 F1E C14 C8 C 0 1 Y N N 0.424 21.090 -4.490 -0.467 3.665 0.344 C14 F1E 13 F1E N3 N3 N 0 1 Y N N 0.929 22.172 -3.941 0.513 4.540 0.020 N3 F1E 14 F1E C15 C9 C 0 1 N N N 2.319 22.577 -3.876 0.333 5.969 -0.250 C15 F1E 15 F1E N4 N4 N 0 1 Y N N -0.010 22.989 -3.357 1.630 3.901 -0.010 N4 F1E 16 F1E N5 N5 N 0 1 Y N N -1.191 22.298 -3.600 1.441 2.662 0.281 N5 F1E 17 F1E C5 C10 C 0 1 N N N -1.612 19.942 -7.015 -2.109 0.587 -1.028 C5 F1E 18 F1E C6 C11 C 0 1 Y N N -3.019 19.986 -7.491 -3.112 -0.394 -0.477 C6 F1E 19 F1E C7 C12 C 0 1 Y N N -3.590 21.180 -7.869 -3.898 -0.041 0.605 C7 F1E 20 F1E C8 C13 C 0 1 Y N N -4.885 21.207 -8.328 -4.818 -0.937 1.112 C8 F1E 21 F1E C9 C14 C 0 1 Y N N -5.600 20.027 -8.406 -4.954 -2.193 0.535 C9 F1E 22 F1E N2 N6 N 0 1 N N N -6.860 20.047 -8.860 -5.884 -3.102 1.045 N2 F1E 23 F1E C10 C15 C 0 1 Y N N -5.021 18.846 -8.029 -4.163 -2.544 -0.552 C10 F1E 24 F1E C11 C16 C 0 1 Y N N -3.726 18.807 -7.567 -3.248 -1.641 -1.058 C11 F1E 25 F1E H1 H1 H 0 1 N N N -1.189 12.997 -5.883 6.064 -1.295 0.745 H1 F1E 26 F1E H2 H2 H 0 1 N N N -1.907 12.666 -4.270 5.351 -2.598 1.726 H2 F1E 27 F1E H3 H3 H 0 1 N N N -0.230 10.949 -4.877 7.052 -2.983 -0.779 H3 F1E 28 F1E H4 H4 H 0 1 N N N 1.011 12.234 -5.061 7.598 -3.236 0.896 H4 F1E 29 F1E H5 H5 H 0 1 N N N 0.293 11.903 -3.448 6.339 -4.286 0.203 H5 F1E 30 F1E H6 H6 H 0 1 N N N -0.652 16.386 -2.759 2.532 -1.259 -1.763 H6 F1E 31 F1E H7 H7 H 0 1 N N N 0.498 16.440 -4.138 1.827 -2.565 -0.780 H7 F1E 32 F1E H8 H8 H 0 1 N N N -1.670 18.252 -3.622 1.463 -0.123 0.591 H8 F1E 33 F1E H9 H9 H 0 1 N N N -2.909 20.782 -5.094 -1.455 1.366 1.408 H9 F1E 34 F1E H10 H10 H 0 1 N N N -2.383 19.604 -3.844 0.139 0.581 1.508 H10 F1E 35 F1E H11 H11 H 0 1 N N N 0.969 20.311 -5.002 -1.520 3.881 0.452 H11 F1E 36 F1E H12 H12 H 0 1 N N N 2.398 23.532 -3.336 0.434 6.529 0.680 H12 F1E 37 F1E H13 H13 H 0 1 N N N 2.901 21.807 -3.347 1.090 6.302 -0.959 H13 F1E 38 F1E H14 H14 H 0 1 N N N 2.713 22.699 -4.896 -0.658 6.137 -0.670 H14 F1E 39 F1E H15 H15 H 0 1 N N N -1.019 19.346 -7.725 -2.466 1.603 -0.864 H15 F1E 40 F1E H16 H16 H 0 1 N N N -1.220 20.969 -6.982 -1.981 0.414 -2.096 H16 F1E 41 F1E H17 H17 H 0 1 N N N -3.020 22.095 -7.805 -3.792 0.935 1.054 H17 F1E 42 F1E H18 H18 H 0 1 N N N -5.339 22.141 -8.625 -5.432 -0.662 1.958 H18 F1E 43 F1E H19 H19 H 0 1 N N N -7.232 19.119 -8.853 -6.436 -2.856 1.804 H19 F1E 44 F1E H20 H20 H 0 1 N N N -7.417 20.633 -8.272 -5.978 -3.978 0.641 H20 F1E 45 F1E H21 H21 H 0 1 N N N -5.590 17.930 -8.095 -4.266 -3.519 -1.003 H21 F1E 46 F1E H22 H22 H 0 1 N N N -3.274 17.872 -7.270 -2.633 -1.913 -1.903 H22 F1E 47 # 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 F1E N2 C9 SING N N 1 F1E C9 C8 DOUB Y N 2 F1E C9 C10 SING Y N 3 F1E C8 C7 SING Y N 4 F1E C10 C11 DOUB Y N 5 F1E C7 C6 DOUB Y N 6 F1E C11 C6 SING Y N 7 F1E C6 C5 SING N N 8 F1E C5 N1 SING N N 9 F1E O2 C4 DOUB N N 10 F1E N1 C4 SING N N 11 F1E N1 C12 SING N N 12 F1E C4 N SING N N 13 F1E O1 C2 DOUB N N 14 F1E C1 C SING N N 15 F1E C1 O SING N N 16 F1E C12 C13 SING N N 17 F1E C14 C13 DOUB Y N 18 F1E C14 N3 SING Y N 19 F1E C2 O SING N N 20 F1E C2 C3 SING N N 21 F1E C13 N5 SING Y N 22 F1E N C3 SING N N 23 F1E N3 C15 SING N N 24 F1E N3 N4 SING Y N 25 F1E N5 N4 DOUB Y N 26 F1E C1 H1 SING N N 27 F1E C1 H2 SING N N 28 F1E C H3 SING N N 29 F1E C H4 SING N N 30 F1E C H5 SING N N 31 F1E C3 H6 SING N N 32 F1E C3 H7 SING N N 33 F1E N H8 SING N N 34 F1E C12 H9 SING N N 35 F1E C12 H10 SING N N 36 F1E C14 H11 SING N N 37 F1E C15 H12 SING N N 38 F1E C15 H13 SING N N 39 F1E C15 H14 SING N N 40 F1E C5 H15 SING N N 41 F1E C5 H16 SING N N 42 F1E C7 H17 SING N N 43 F1E C8 H18 SING N N 44 F1E N2 H19 SING N N 45 F1E N2 H20 SING N N 46 F1E C10 H21 SING N N 47 F1E C11 H22 SING N N 48 # 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 F1E InChI InChI 1.03 "InChI=1S/C16H22N6O3/c1-3-25-15(23)8-18-16(24)22(11-14-10-21(2)20-19-14)9-12-4-6-13(17)7-5-12/h4-7,10H,3,8-9,11,17H2,1-2H3,(H,18,24)" F1E InChIKey InChI 1.03 GPGRCPHGBRLBEI-UHFFFAOYSA-N F1E SMILES_CANONICAL CACTVS 3.385 "CCOC(=O)CNC(=O)N(Cc1ccc(N)cc1)Cc2cn(C)nn2" F1E SMILES CACTVS 3.385 "CCOC(=O)CNC(=O)N(Cc1ccc(N)cc1)Cc2cn(C)nn2" F1E SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "CCOC(=O)CNC(=O)N(Cc1ccc(cc1)N)Cc2cn(nn2)C" F1E SMILES "OpenEye OEToolkits" 2.0.6 "CCOC(=O)CNC(=O)N(Cc1ccc(cc1)N)Cc2cn(nn2)C" # 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 F1E "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "ethyl 2-[[(4-aminophenyl)methyl-[(1-methyl-1,2,3-triazol-4-yl)methyl]carbamoyl]amino]ethanoate" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site F1E "Create component" 2018-05-16 EBI F1E "Initial release" 2018-11-07 RCSB #