data_F0T # _chem_comp.id F0T _chem_comp.name "ethyl 2-[[(4-aminophenyl)methyl-(cyclopropylmethyl)carbamoyl]amino]ethanoate" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C16 H23 N3 O3" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2018-05-16 _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 305.372 _chem_comp.one_letter_code ? _chem_comp.three_letter_code F0T _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 6GJP _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 F0T O1 O1 O 0 1 N N N -2.145 15.390 -4.991 -3.595 -0.116 0.964 O1 F0T 1 F0T C2 C1 C 0 1 N N N -1.034 15.282 -4.468 -3.572 0.750 0.122 C2 F0T 2 F0T O O2 O 0 1 N N N -0.267 14.191 -4.510 -4.640 1.544 -0.053 O F0T 3 F0T C1 C2 C 0 1 N N N -0.790 12.992 -5.077 -5.786 1.305 0.805 C1 F0T 4 F0T C C3 C 0 1 N N N 0.279 11.955 -4.773 -6.897 2.300 0.461 C F0T 5 F0T C3 C4 C 0 1 N N N -0.336 16.398 -3.684 -2.342 0.942 -0.728 C3 F0T 6 F0T N N1 N 0 1 N N N -0.810 17.727 -4.075 -1.323 -0.037 -0.342 N F0T 7 F0T C4 C5 C 0 1 N N N -0.645 18.210 -5.348 -0.132 -0.054 -0.971 C4 F0T 8 F0T O2 O3 O 0 1 N N N -0.102 17.560 -6.254 0.098 0.744 -1.859 O2 F0T 9 F0T N1 N2 N 0 1 N N N -1.123 19.462 -5.589 0.806 -0.954 -0.615 N1 F0T 10 F0T C5 C6 C 0 1 N N N -1.616 20.348 -4.502 0.529 -1.915 0.456 C5 F0T 11 F0T C6 C7 C 0 1 N N N -0.692 21.554 -4.252 -0.092 -3.179 -0.142 C6 F0T 12 F0T C7 C8 C 0 1 N N N -0.265 21.956 -2.845 -1.522 -3.529 0.275 C7 F0T 13 F0T C8 C9 C 0 1 N N N -1.235 22.842 -3.610 -0.347 -4.355 0.803 C8 F0T 14 F0T C9 C10 C 0 1 N N N -1.219 20.044 -6.944 2.101 -0.972 -1.299 C9 F0T 15 F0T C10 C11 C 0 1 Y N N -2.636 20.102 -7.482 3.062 -0.063 -0.578 C10 F0T 16 F0T C11 C12 C 0 1 Y N N -3.294 18.910 -7.581 3.853 -0.563 0.440 C11 F0T 17 F0T C12 C13 C 0 1 Y N N -4.596 18.849 -8.062 4.735 0.268 1.103 C12 F0T 18 F0T C13 C14 C 0 1 Y N N -5.265 19.992 -8.447 4.828 1.607 0.746 C13 F0T 19 F0T N2 N3 N 0 1 N N N -6.529 19.849 -8.905 5.714 2.451 1.418 N2 F0T 20 F0T C14 C15 C 0 1 Y N N -4.590 21.239 -8.341 4.032 2.106 -0.278 C14 F0T 21 F0T C15 C16 C 0 1 Y N N -3.270 21.283 -7.882 3.156 1.269 -0.940 C15 F0T 22 F0T H1 H1 H 0 1 N N N -0.934 13.101 -6.162 -6.149 0.289 0.652 H1 F0T 23 F0T H2 H2 H 0 1 N N N -1.746 12.720 -4.606 -5.494 1.434 1.847 H2 F0T 24 F0T H3 H3 H 0 1 N N N -0.031 10.979 -5.174 -7.758 2.121 1.105 H3 F0T 25 F0T H4 H4 H 0 1 N N N 1.227 12.259 -5.240 -6.534 3.317 0.614 H4 F0T 26 F0T H5 H5 H 0 1 N N N 0.415 11.877 -3.684 -7.190 2.172 -0.581 H5 F0T 27 F0T H6 H6 H 0 1 N N N -0.532 16.253 -2.611 -2.601 0.802 -1.778 H6 F0T 28 F0T H7 H7 H 0 1 N N N 0.746 16.339 -3.871 -1.953 1.949 -0.581 H7 F0T 29 F0T H8 H8 H 0 1 N N N -1.267 18.299 -3.394 -1.507 -0.673 0.367 H8 F0T 30 F0T H9 H9 H 0 1 N N N -2.614 20.720 -4.777 1.459 -2.172 0.962 H9 F0T 31 F0T H10 H10 H 0 1 N N N -1.687 19.761 -3.575 -0.164 -1.473 1.171 H10 F0T 32 F0T H11 H11 H 0 1 N N N 0.069 21.716 -5.030 0.205 -3.411 -1.165 H11 F0T 33 F0T H12 H12 H 0 1 N N N -0.618 21.377 -1.979 -2.020 -2.858 0.975 H12 F0T 34 F0T H13 H13 H 0 1 N N N 0.764 22.300 -2.662 -2.166 -3.990 -0.473 H13 F0T 35 F0T H14 H14 H 0 1 N N N -0.907 23.824 -3.983 -0.219 -5.360 0.402 H14 F0T 36 F0T H15 H15 H 0 1 N N N -2.289 22.901 -3.300 -0.073 -4.228 1.850 H15 F0T 37 F0T H16 H16 H 0 1 N N N -0.612 19.433 -7.628 2.496 -1.988 -1.303 H16 F0T 38 F0T H17 H17 H 0 1 N N N -0.817 21.068 -6.912 1.975 -0.627 -2.325 H17 F0T 39 F0T H18 H18 H 0 1 N N N -2.795 18.001 -7.281 3.781 -1.604 0.718 H18 F0T 40 F0T H19 H19 H 0 1 N N N -5.092 17.892 -8.136 5.352 -0.123 1.898 H19 F0T 41 F0T H20 H20 H 0 1 N N N -6.783 18.882 -8.886 5.775 3.387 1.170 H20 F0T 42 F0T H21 H21 H 0 1 N N N -7.155 20.370 -8.324 6.270 2.102 2.132 H21 F0T 43 F0T H22 H22 H 0 1 N N N -5.097 22.152 -8.615 4.101 3.147 -0.558 H22 F0T 44 F0T H23 H23 H 0 1 N N N -2.742 22.224 -7.837 2.537 1.656 -1.736 H23 F0T 45 # 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 F0T N2 C13 SING N N 1 F0T C13 C14 DOUB Y N 2 F0T C13 C12 SING Y N 3 F0T C14 C15 SING Y N 4 F0T C12 C11 DOUB Y N 5 F0T C15 C10 DOUB Y N 6 F0T C11 C10 SING Y N 7 F0T C10 C9 SING N N 8 F0T C9 N1 SING N N 9 F0T O2 C4 DOUB N N 10 F0T N1 C4 SING N N 11 F0T N1 C5 SING N N 12 F0T C4 N SING N N 13 F0T C1 C SING N N 14 F0T C1 O SING N N 15 F0T O1 C2 DOUB N N 16 F0T O C2 SING N N 17 F0T C5 C6 SING N N 18 F0T C2 C3 SING N N 19 F0T C6 C8 SING N N 20 F0T C6 C7 SING N N 21 F0T N C3 SING N N 22 F0T C8 C7 SING N N 23 F0T C1 H1 SING N N 24 F0T C1 H2 SING N N 25 F0T C H3 SING N N 26 F0T C H4 SING N N 27 F0T C H5 SING N N 28 F0T C3 H6 SING N N 29 F0T C3 H7 SING N N 30 F0T N H8 SING N N 31 F0T C5 H9 SING N N 32 F0T C5 H10 SING N N 33 F0T C6 H11 SING N N 34 F0T C7 H12 SING N N 35 F0T C7 H13 SING N N 36 F0T C8 H14 SING N N 37 F0T C8 H15 SING N N 38 F0T C9 H16 SING N N 39 F0T C9 H17 SING N N 40 F0T C11 H18 SING N N 41 F0T C12 H19 SING N N 42 F0T N2 H20 SING N N 43 F0T N2 H21 SING N N 44 F0T C14 H22 SING N N 45 F0T C15 H23 SING N N 46 # 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 F0T InChI InChI 1.03 "InChI=1S/C16H23N3O3/c1-2-22-15(20)9-18-16(21)19(10-12-3-4-12)11-13-5-7-14(17)8-6-13/h5-8,12H,2-4,9-11,17H2,1H3,(H,18,21)" F0T InChIKey InChI 1.03 PBAIODNVOMWARE-UHFFFAOYSA-N F0T SMILES_CANONICAL CACTVS 3.385 "CCOC(=O)CNC(=O)N(CC1CC1)Cc2ccc(N)cc2" F0T SMILES CACTVS 3.385 "CCOC(=O)CNC(=O)N(CC1CC1)Cc2ccc(N)cc2" F0T SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "CCOC(=O)CNC(=O)N(Cc1ccc(cc1)N)CC2CC2" F0T SMILES "OpenEye OEToolkits" 2.0.6 "CCOC(=O)CNC(=O)N(Cc1ccc(cc1)N)CC2CC2" # 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 F0T "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "ethyl 2-[[(4-aminophenyl)methyl-(cyclopropylmethyl)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 F0T "Create component" 2018-05-16 EBI F0T "Initial release" 2018-11-07 RCSB #