data_JET # _chem_comp.id JET _chem_comp.name "[3-(2-methoxy-2-oxidanylidene-ethoxy)phenyl]methyl 1~{H}-pyrazole-4-carboxylate" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C14 H14 N2 O5" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2019-02-19 _chem_comp.pdbx_modified_date 2019-09-13 _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 290.271 _chem_comp.one_letter_code ? _chem_comp.three_letter_code JET _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 6QRG _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site RCSB # # 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 JET C17 C1 C 0 1 Y N N -19.788 17.633 -12.806 -4.627 -0.624 0.046 C17 JET 1 JET C21 C2 C 0 1 Y N N -18.397 17.775 -12.705 -4.355 -1.370 -1.123 C21 JET 2 JET O01 O1 O 0 1 N N N -20.383 19.903 -12.980 -4.067 0.893 1.726 O01 JET 3 JET C02 C3 C 0 1 N N N -20.796 18.775 -12.805 -3.709 0.309 0.721 C02 JET 4 JET O03 O2 O 0 1 N N N -22.178 18.516 -12.568 -2.473 0.515 0.226 O03 JET 5 JET C04 C4 C 0 1 N N N -23.062 19.650 -12.535 -1.623 1.448 0.944 C04 JET 6 JET C05 C5 C 0 1 Y N N -23.458 20.087 -11.109 -0.290 1.550 0.248 C05 JET 7 JET C06 C6 C 0 1 Y N N -22.737 21.121 -10.506 -0.098 2.495 -0.743 C06 JET 8 JET C07 C7 C 0 1 Y N N -23.058 21.541 -9.214 1.124 2.591 -1.383 C07 JET 9 JET C08 C8 C 0 1 Y N N -24.112 20.924 -8.528 2.156 1.742 -1.034 C08 JET 10 JET C09 C9 C 0 1 Y N N -24.843 19.892 -9.109 1.966 0.793 -0.040 C09 JET 11 JET O10 O3 O 0 1 N N N -25.945 19.292 -8.351 2.981 -0.043 0.306 O10 JET 12 JET C11 C10 C 0 1 N N N -25.758 17.948 -7.836 4.216 0.111 -0.396 C11 JET 13 JET C12 C11 C 0 1 N N N -26.395 17.706 -6.468 5.214 -0.894 0.118 C12 JET 14 JET O13 O4 O 0 1 N N N -26.882 16.429 -6.120 6.453 -0.934 -0.399 O13 JET 15 JET C14 C12 C 0 1 N N N -27.295 16.266 -4.768 7.361 -1.928 0.144 C14 JET 16 JET O15 O5 O 0 1 N N N -26.479 18.596 -5.646 4.900 -1.663 0.995 O15 JET 17 JET C16 C13 C 0 1 Y N N -24.515 19.477 -10.417 0.741 0.702 0.604 C16 JET 18 JET C18 C14 C 0 1 Y N N -20.070 16.285 -12.891 -5.917 -0.930 0.433 C18 JET 19 JET N19 N1 N 0 1 Y N N -18.911 15.643 -12.836 -6.401 -1.818 -0.450 N19 JET 20 JET N20 N2 N 0 1 Y N N -17.868 16.519 -12.731 -5.414 -2.077 -1.407 N20 JET 21 JET H1 H1 H 0 1 N N N -17.849 18.702 -12.622 -3.431 -1.358 -1.684 H1 JET 22 JET H2 H2 H 0 1 N N N -22.562 20.495 -13.031 -2.097 2.429 0.965 H2 JET 23 JET H3 H3 H 0 1 N N N -23.978 19.392 -13.086 -1.474 1.094 1.964 H3 JET 24 JET H4 H4 H 0 1 N N N -21.929 21.597 -11.041 -0.904 3.160 -1.017 H4 JET 25 JET H5 H5 H 0 1 N N N -22.497 22.337 -8.746 1.271 3.330 -2.156 H5 JET 26 JET H6 H6 H 0 1 N N N -24.362 21.255 -7.531 3.110 1.817 -1.535 H6 JET 27 JET H7 H7 H 0 1 N N N -26.200 17.240 -8.552 4.051 -0.052 -1.461 H7 JET 28 JET H8 H8 H 0 1 N N N -24.678 17.758 -7.752 4.600 1.119 -0.238 H8 JET 29 JET H9 H9 H 0 1 N N N -27.653 15.237 -4.615 6.946 -2.924 -0.011 H9 JET 30 JET H10 H10 H 0 1 N N N -26.444 16.461 -4.099 8.325 -1.853 -0.360 H10 JET 31 JET H11 H11 H 0 1 N N N -28.107 16.974 -4.545 7.495 -1.753 1.212 H11 JET 32 JET H12 H12 H 0 1 N N N -25.080 18.686 -10.888 0.592 -0.033 1.381 H12 JET 33 JET H13 H13 H 0 1 N N N -21.049 15.838 -12.985 -6.440 -0.530 1.289 H13 JET 34 JET H14 H14 H 0 1 N N N -18.813 14.648 -12.867 -7.287 -2.212 -0.429 H14 JET 35 # # 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 JET O01 C02 DOUB N N 1 JET C18 N19 SING Y N 2 JET C18 C17 DOUB Y N 3 JET N19 N20 SING Y N 4 JET C17 C02 SING N N 5 JET C17 C21 SING Y N 6 JET C02 O03 SING N N 7 JET N20 C21 DOUB Y N 8 JET O03 C04 SING N N 9 JET C04 C05 SING N N 10 JET C05 C06 DOUB Y N 11 JET C05 C16 SING Y N 12 JET C06 C07 SING Y N 13 JET C16 C09 DOUB Y N 14 JET C07 C08 DOUB Y N 15 JET C09 C08 SING Y N 16 JET C09 O10 SING N N 17 JET O10 C11 SING N N 18 JET C11 C12 SING N N 19 JET C12 O13 SING N N 20 JET C12 O15 DOUB N N 21 JET O13 C14 SING N N 22 JET C21 H1 SING N N 23 JET C04 H2 SING N N 24 JET C04 H3 SING N N 25 JET C06 H4 SING N N 26 JET C07 H5 SING N N 27 JET C08 H6 SING N N 28 JET C11 H7 SING N N 29 JET C11 H8 SING N N 30 JET C14 H9 SING N N 31 JET C14 H10 SING N N 32 JET C14 H11 SING N N 33 JET C16 H12 SING N N 34 JET C18 H13 SING N N 35 JET N19 H14 SING N N 36 # # 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 JET InChI InChI 1.03 "InChI=1S/C14H14N2O5/c1-19-13(17)9-20-12-4-2-3-10(5-12)8-21-14(18)11-6-15-16-7-11/h2-7H,8-9H2,1H3,(H,15,16)" JET InChIKey InChI 1.03 HARZTHMZNXIIKQ-UHFFFAOYSA-N JET SMILES_CANONICAL CACTVS 3.385 "COC(=O)COc1cccc(COC(=O)c2c[nH]nc2)c1" JET SMILES CACTVS 3.385 "COC(=O)COc1cccc(COC(=O)c2c[nH]nc2)c1" JET SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "COC(=O)COc1cccc(c1)COC(=O)c2c[nH]nc2" JET SMILES "OpenEye OEToolkits" 2.0.7 "COC(=O)COc1cccc(c1)COC(=O)c2c[nH]nc2" # _pdbx_chem_comp_identifier.comp_id JET _pdbx_chem_comp_identifier.type "SYSTEMATIC NAME" _pdbx_chem_comp_identifier.program "OpenEye OEToolkits" _pdbx_chem_comp_identifier.program_version 2.0.7 _pdbx_chem_comp_identifier.identifier "[3-(2-methoxy-2-oxidanylidene-ethoxy)phenyl]methyl 1~{H}-pyrazole-4-carboxylate" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site JET "Create component" 2019-02-19 RCSB JET "Initial release" 2019-09-18 RCSB ##