data_F0W # _chem_comp.id F0W _chem_comp.name "ethyl 2-[[(4-aminophenyl)methyl-[(2-methyl-1,2,3,4-tetrazol-5-yl)methyl]carbamoyl]amino]ethanoate" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C15 H21 N7 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 347.372 _chem_comp.one_letter_code ? _chem_comp.three_letter_code F0W _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 6GJR _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 F0W O2 O1 O 0 1 N N N 0.040 16.645 -6.002 0.463 -2.573 -0.185 O2 F0W 1 F0W C4 C1 C 0 1 N N N -0.620 17.572 -5.575 0.576 -1.503 -0.753 C4 F0W 2 F0W N N1 N 0 1 N N N -1.065 17.540 -4.332 1.719 -0.799 -0.641 N F0W 3 F0W C3 C2 C 0 1 N N N -1.026 16.311 -3.555 2.826 -1.322 0.164 C3 F0W 4 F0W C2 C3 C 0 1 N N N -1.451 15.081 -4.329 3.978 -0.351 0.125 C2 F0W 5 F0W O1 O2 O 0 1 N N N -2.481 15.044 -4.947 3.884 0.673 -0.510 O1 F0W 6 F0W O O3 O 0 1 N N N -0.601 13.917 -4.306 5.108 -0.623 0.796 O F0W 7 F0W C1 C4 C 0 1 N N N -1.003 12.704 -4.886 6.176 0.357 0.714 C1 F0W 8 F0W C C5 C 0 1 N N N -0.074 11.636 -4.372 7.374 -0.123 1.536 C F0W 9 F0W N1 N2 N 0 1 N N N -0.887 18.613 -6.353 -0.440 -1.025 -1.498 N1 F0W 10 F0W C12 C6 C 0 1 N N N -0.352 18.692 -7.696 -0.304 0.263 -2.182 C12 F0W 11 F0W C13 C7 C 0 1 Y N N 1.156 18.746 -7.652 -0.783 1.367 -1.275 C13 F0W 12 F0W N6 N3 N 0 1 Y N N 1.860 19.426 -6.733 -0.058 2.042 -0.417 N6 F0W 13 F0W N5 N4 N 0 1 Y N N 3.174 19.205 -7.100 -0.827 2.896 0.167 N5 F0W 14 F0W C14 C8 C 0 1 N N N 4.309 19.771 -6.351 -0.410 3.849 1.198 C14 F0W 15 F0W N4 N5 N 0 1 Y N N 3.325 18.407 -8.211 -2.021 2.777 -0.302 N4 F0W 16 F0W N3 N6 N 0 1 Y N N 1.997 18.136 -8.532 -2.024 1.847 -1.196 N3 F0W 17 F0W C5 C9 C 0 1 N N N -1.696 19.764 -6.002 -1.681 -1.794 -1.624 C5 F0W 18 F0W C6 C10 C 0 1 Y N N -3.000 19.754 -6.761 -2.633 -1.395 -0.526 C6 F0W 19 F0W C11 C11 C 0 1 Y N N -3.501 18.547 -7.148 -3.525 -0.359 -0.729 C11 F0W 20 F0W C10 C12 C 0 1 Y N N -4.695 18.489 -7.817 -4.399 0.009 0.276 C10 F0W 21 F0W C9 C13 C 0 1 Y N N -5.410 19.611 -8.124 -4.380 -0.664 1.491 C9 F0W 22 F0W N2 N7 N 0 1 N N N -6.574 19.468 -8.774 -5.262 -0.295 2.509 N2 F0W 23 F0W C8 C14 C 0 1 Y N N -4.921 20.843 -7.745 -3.482 -1.704 1.692 C8 F0W 24 F0W C7 C15 C 0 1 Y N N -3.713 20.902 -7.063 -2.615 -2.071 0.681 C7 F0W 25 F0W H1 H1 H 0 1 N N N -1.434 18.373 -3.919 1.810 0.054 -1.094 H1 F0W 26 F0W H2 H2 H 0 1 N N N 0.004 16.158 -3.200 2.496 -1.452 1.194 H2 F0W 27 F0W H3 H3 H 0 1 N N N -1.698 16.426 -2.692 3.147 -2.282 -0.239 H3 F0W 28 F0W H4 H4 H 0 1 N N N -0.933 12.769 -5.982 6.476 0.481 -0.327 H4 F0W 29 F0W H5 H5 H 0 1 N N N -2.039 12.473 -4.597 5.825 1.311 1.107 H5 F0W 30 F0W H6 H6 H 0 1 N N N -0.356 10.665 -4.805 7.074 -0.247 2.576 H6 F0W 31 F0W H7 H7 H 0 1 N N N 0.959 11.879 -4.660 7.725 -1.077 1.143 H7 F0W 32 F0W H8 H8 H 0 1 N N N -0.146 11.584 -3.276 8.176 0.612 1.474 H8 F0W 33 F0W H9 H9 H 0 1 N N N -0.734 19.599 -8.187 0.743 0.431 -2.436 H9 F0W 34 F0W H10 H10 H 0 1 N N N -0.668 17.806 -8.266 -0.902 0.256 -3.093 H10 F0W 35 F0W H11 H11 H 0 1 N N N 5.253 19.454 -6.819 -0.090 4.778 0.727 H11 F0W 36 F0W H12 H12 H 0 1 N N N 4.245 20.869 -6.362 -1.247 4.050 1.866 H12 F0W 37 F0W H13 H13 H 0 1 N N N 4.278 19.412 -5.312 0.417 3.427 1.770 H13 F0W 38 F0W H14 H14 H 0 1 N N N -1.143 20.682 -6.248 -2.138 -1.589 -2.593 H14 F0W 39 F0W H15 H15 H 0 1 N N N -1.907 19.741 -4.923 -1.459 -2.858 -1.545 H15 F0W 40 F0W H16 H16 H 0 1 N N N -2.959 17.639 -6.928 -3.539 0.164 -1.674 H16 F0W 41 F0W H17 H17 H 0 1 N N N -5.083 17.525 -8.111 -5.095 0.819 0.117 H17 F0W 42 F0W H18 H18 H 0 1 N N N -6.982 20.368 -8.930 -5.889 0.432 2.368 H18 F0W 43 F0W H19 H19 H 0 1 N N N -6.412 19.019 -9.653 -5.248 -0.765 3.358 H19 F0W 44 F0W H20 H20 H 0 1 N N N -5.468 21.746 -7.974 -3.464 -2.229 2.635 H20 F0W 45 F0W H21 H21 H 0 1 N N N -3.322 21.863 -6.762 -1.917 -2.880 0.836 H21 F0W 46 # 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 F0W N2 C9 SING N N 1 F0W N3 N4 DOUB Y N 2 F0W N3 C13 SING Y N 3 F0W N4 N5 SING Y N 4 F0W C9 C10 DOUB Y N 5 F0W C9 C8 SING Y N 6 F0W C10 C11 SING Y N 7 F0W C8 C7 DOUB Y N 8 F0W C12 C13 SING N N 9 F0W C12 N1 SING N N 10 F0W C13 N6 DOUB Y N 11 F0W C11 C6 DOUB Y N 12 F0W N5 N6 SING Y N 13 F0W N5 C14 SING N N 14 F0W C7 C6 SING Y N 15 F0W C6 C5 SING N N 16 F0W N1 C5 SING N N 17 F0W N1 C4 SING N N 18 F0W O2 C4 DOUB N N 19 F0W C4 N SING N N 20 F0W O1 C2 DOUB N N 21 F0W C1 C SING N N 22 F0W C1 O SING N N 23 F0W N C3 SING N N 24 F0W C2 O SING N N 25 F0W C2 C3 SING N N 26 F0W N H1 SING N N 27 F0W C3 H2 SING N N 28 F0W C3 H3 SING N N 29 F0W C1 H4 SING N N 30 F0W C1 H5 SING N N 31 F0W C H6 SING N N 32 F0W C H7 SING N N 33 F0W C H8 SING N N 34 F0W C12 H9 SING N N 35 F0W C12 H10 SING N N 36 F0W C14 H11 SING N N 37 F0W C14 H12 SING N N 38 F0W C14 H13 SING N N 39 F0W C5 H14 SING N N 40 F0W C5 H15 SING N N 41 F0W C11 H16 SING N N 42 F0W C10 H17 SING N N 43 F0W N2 H18 SING N N 44 F0W N2 H19 SING N N 45 F0W C8 H20 SING N N 46 F0W C7 H21 SING N N 47 # 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 F0W InChI InChI 1.03 "InChI=1S/C15H21N7O3/c1-3-25-14(23)8-17-15(24)22(10-13-18-20-21(2)19-13)9-11-4-6-12(16)7-5-11/h4-7H,3,8-10,16H2,1-2H3,(H,17,24)" F0W InChIKey InChI 1.03 NVGCFZKHSYMFIM-UHFFFAOYSA-N F0W SMILES_CANONICAL CACTVS 3.385 "CCOC(=O)CNC(=O)N(Cc1ccc(N)cc1)Cc2nnn(C)n2" F0W SMILES CACTVS 3.385 "CCOC(=O)CNC(=O)N(Cc1ccc(N)cc1)Cc2nnn(C)n2" F0W SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "CCOC(=O)CNC(=O)N(Cc1ccc(cc1)N)Cc2nnn(n2)C" F0W SMILES "OpenEye OEToolkits" 2.0.6 "CCOC(=O)CNC(=O)N(Cc1ccc(cc1)N)Cc2nnn(n2)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 F0W "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "ethyl 2-[[(4-aminophenyl)methyl-[(2-methyl-1,2,3,4-tetrazol-5-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 F0W "Create component" 2018-05-16 EBI F0W "Initial release" 2018-11-07 RCSB #