data_F1Z # _chem_comp.id F1Z _chem_comp.name "ethyl 2-[[(4-aminophenyl)methyl-prop-2-ynyl-carbamoyl]amino]ethanoate" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C15 H19 N3 O3" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2018-05-17 _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 289.330 _chem_comp.one_letter_code ? _chem_comp.three_letter_code F1Z _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 6GJY _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 F1Z O2 O1 O 0 1 N N N -0.437 17.298 -6.227 -0.011 0.249 1.840 O2 F1Z 1 F1Z C4 C1 C 0 1 N N N -1.117 17.901 -5.454 0.196 -0.401 0.834 C4 F1Z 2 F1Z N N1 N 0 1 N N N -1.307 17.405 -4.262 1.386 -0.312 0.207 N F1Z 3 F1Z C3 C2 C 0 1 N N N -0.782 16.156 -3.805 2.430 0.568 0.738 C3 F1Z 4 F1Z C2 C3 C 0 1 N N N -1.443 14.981 -4.461 3.651 0.486 -0.140 C2 F1Z 5 F1Z O1 O2 O 0 1 N N N -2.549 15.018 -4.892 3.651 -0.234 -1.110 O1 F1Z 6 F1Z O O3 O 0 1 N N N -0.635 13.808 -4.522 4.741 1.212 0.156 O F1Z 7 F1Z C1 C4 C 0 1 N N N -1.096 12.556 -4.978 5.881 1.083 -0.734 C1 F1Z 8 F1Z C C5 C 0 1 N N N -0.015 11.563 -4.601 7.018 1.979 -0.240 C F1Z 9 F1Z N1 N2 N 0 1 N N N -1.697 19.075 -5.680 -0.762 -1.215 0.348 N1 F1Z 10 F1Z C5 C6 C 0 1 N N N -2.226 19.910 -4.614 -0.512 -1.998 -0.865 C5 F1Z 11 F1Z C6 C7 C 0 1 N N N -1.084 20.602 -3.987 0.064 -3.302 -0.497 C6 F1Z 12 F1Z C7 C8 C 0 1 N N N -0.046 21.166 -3.501 0.523 -4.341 -0.203 C7 F1Z 13 F1Z C8 C9 C 0 1 N N N -1.871 19.702 -6.943 -2.053 -1.316 1.032 C8 F1Z 14 F1Z C9 C10 C 0 1 Y N N -3.314 19.688 -7.353 -3.000 -0.285 0.475 C9 F1Z 15 F1Z C14 C11 C 0 1 Y N N -3.977 18.494 -7.398 -3.807 -0.600 -0.603 C14 F1Z 16 F1Z C13 C12 C 0 1 Y N N -5.292 18.454 -7.819 -4.676 0.342 -1.116 C13 F1Z 17 F1Z C12 C13 C 0 1 Y N N -5.945 19.598 -8.194 -4.738 1.609 -0.549 C12 F1Z 18 F1Z N2 N3 N 0 1 N N N -7.211 19.568 -8.623 -5.611 2.567 -1.070 N2 F1Z 19 F1Z C11 C14 C 0 1 Y N N -5.279 20.804 -8.139 -3.926 1.923 0.533 C11 F1Z 20 F1Z C10 C15 C 0 1 Y N N -3.956 20.849 -7.729 -3.063 0.973 1.045 C10 F1Z 21 F1Z H1 H1 H 0 1 N N N -1.860 17.937 -3.621 1.551 -0.830 -0.596 H1 F1Z 22 F1Z H2 H2 H 0 1 N N N -0.935 16.085 -2.718 2.064 1.595 0.757 H2 F1Z 23 F1Z H3 H3 H 0 1 N N N 0.295 16.124 -4.026 2.688 0.256 1.750 H3 F1Z 24 F1Z H4 H4 H 0 1 N N N -1.239 12.573 -6.069 6.215 0.046 -0.747 H4 F1Z 25 F1Z H5 H5 H 0 1 N N N -2.046 12.295 -4.488 5.592 1.385 -1.741 H5 F1Z 26 F1Z H6 H6 H 0 1 N N N -0.311 10.556 -4.930 7.874 1.882 -0.908 H6 F1Z 27 F1Z H7 H7 H 0 1 N N N 0.929 11.846 -5.090 6.683 3.017 -0.226 H7 F1Z 28 F1Z H8 H8 H 0 1 N N N 0.122 11.567 -3.510 7.307 1.678 0.767 H8 F1Z 29 F1Z H9 H9 H 0 1 N N N -2.931 20.646 -5.028 -1.451 -2.152 -1.397 H9 F1Z 30 F1Z H10 H10 H 0 1 N N N -2.743 19.287 -3.869 0.185 -1.461 -1.507 H10 F1Z 31 F1Z H11 H11 H 0 1 N N N 0.815 21.634 -3.098 0.934 -5.272 0.059 H11 F1Z 32 F1Z H12 H12 H 0 1 N N N -1.277 19.164 -7.697 -2.469 -2.312 0.878 H12 F1Z 33 F1Z H13 H13 H 0 1 N N N -1.525 20.744 -6.879 -1.914 -1.142 2.099 H13 F1Z 34 F1Z H14 H14 H 0 1 N N N -3.474 17.584 -7.105 -3.758 -1.585 -1.043 H14 F1Z 35 F1Z H15 H15 H 0 1 N N N -5.812 17.508 -7.853 -5.306 0.095 -1.958 H15 F1Z 36 F1Z H16 H16 H 0 1 N N N -7.548 18.627 -8.603 -5.651 3.452 -0.676 H16 F1Z 37 F1Z H17 H17 H 0 1 N N N -7.778 20.137 -8.028 -6.178 2.346 -1.826 H17 F1Z 38 F1Z H18 H18 H 0 1 N N N -5.789 21.715 -8.416 -3.972 2.907 0.976 H18 F1Z 39 F1Z H19 H19 H 0 1 N N N -3.429 21.791 -7.704 -2.432 1.217 1.887 H19 F1Z 40 # 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 F1Z N2 C12 SING N N 1 F1Z C12 C11 DOUB Y N 2 F1Z C12 C13 SING Y N 3 F1Z C11 C10 SING Y N 4 F1Z C13 C14 DOUB Y N 5 F1Z C10 C9 DOUB Y N 6 F1Z C14 C9 SING Y N 7 F1Z C9 C8 SING N N 8 F1Z C8 N1 SING N N 9 F1Z O2 C4 DOUB N N 10 F1Z N1 C4 SING N N 11 F1Z N1 C5 SING N N 12 F1Z C4 N SING N N 13 F1Z C1 C SING N N 14 F1Z C1 O SING N N 15 F1Z O1 C2 DOUB N N 16 F1Z C5 C6 SING N N 17 F1Z O C2 SING N N 18 F1Z C2 C3 SING N N 19 F1Z N C3 SING N N 20 F1Z C6 C7 TRIP N N 21 F1Z N H1 SING N N 22 F1Z C3 H2 SING N N 23 F1Z C3 H3 SING N N 24 F1Z C1 H4 SING N N 25 F1Z C1 H5 SING N N 26 F1Z C H6 SING N N 27 F1Z C H7 SING N N 28 F1Z C H8 SING N N 29 F1Z C5 H9 SING N N 30 F1Z C5 H10 SING N N 31 F1Z C7 H11 SING N N 32 F1Z C8 H12 SING N N 33 F1Z C8 H13 SING N N 34 F1Z C14 H14 SING N N 35 F1Z C13 H15 SING N N 36 F1Z N2 H16 SING N N 37 F1Z N2 H17 SING N N 38 F1Z C11 H18 SING N N 39 F1Z C10 H19 SING N N 40 # 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 F1Z InChI InChI 1.03 "InChI=1S/C15H19N3O3/c1-3-9-18(11-12-5-7-13(16)8-6-12)15(20)17-10-14(19)21-4-2/h1,5-8H,4,9-11,16H2,2H3,(H,17,20)" F1Z InChIKey InChI 1.03 XRVDTFOBXOWARD-UHFFFAOYSA-N F1Z SMILES_CANONICAL CACTVS 3.385 "CCOC(=O)CNC(=O)N(CC#C)Cc1ccc(N)cc1" F1Z SMILES CACTVS 3.385 "CCOC(=O)CNC(=O)N(CC#C)Cc1ccc(N)cc1" F1Z SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "CCOC(=O)CNC(=O)N(CC#C)Cc1ccc(cc1)N" F1Z SMILES "OpenEye OEToolkits" 2.0.6 "CCOC(=O)CNC(=O)N(CC#C)Cc1ccc(cc1)N" # 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 F1Z "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "ethyl 2-[[(4-aminophenyl)methyl-prop-2-ynyl-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 F1Z "Create component" 2018-05-17 EBI F1Z "Initial release" 2018-11-07 RCSB #