data_JF5 # _chem_comp.id JF5 _chem_comp.name "(phenylmethyl) 1~{H}-pyrazole-4-carboxylate" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C11 H10 N2 O2" _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 202.209 _chem_comp.one_letter_code ? _chem_comp.three_letter_code JF5 _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 6QRF _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 JF5 C10 C1 C 0 1 Y N N -23.048 20.394 -11.173 2.269 -0.452 0.002 C10 JF5 1 JF5 C13 C2 C 0 1 Y N N -23.302 21.152 -8.518 4.627 0.991 -0.001 C13 JF5 2 JF5 C15 C3 C 0 1 Y N N -23.859 19.662 -10.314 2.861 -0.097 -1.196 C15 JF5 3 JF5 O01 O1 O 0 1 N N N -20.273 20.182 -12.972 -1.496 -2.096 0.004 O01 JF5 4 JF5 C02 C4 C 0 1 N N N -20.683 19.044 -12.873 -1.373 -0.887 0.000 C02 JF5 5 JF5 C03 C5 C 0 1 Y N N -19.722 17.852 -12.895 -2.568 -0.026 -0.003 C03 JF5 6 JF5 C04 C6 C 0 1 Y N N -20.091 16.530 -12.924 -3.883 -0.447 0.002 C04 JF5 7 JF5 N05 N1 N 0 1 Y N N -18.971 15.807 -12.928 -4.656 0.650 0.002 N05 JF5 8 JF5 N06 N2 N 0 1 Y N N -17.879 16.614 -12.882 -3.828 1.777 -0.004 N06 JF5 9 JF5 C07 C7 C 0 1 Y N N -18.330 17.897 -12.877 -2.583 1.388 -0.007 C07 JF5 10 JF5 O08 O2 O 0 1 N N N -22.070 18.789 -12.709 -0.144 -0.335 -0.001 O08 JF5 11 JF5 C09 C8 C 0 1 N N N -22.897 19.970 -12.634 0.988 -1.245 0.003 C09 JF5 12 JF5 C11 C9 C 0 1 Y N N -22.363 21.508 -10.705 2.856 -0.085 1.198 C11 JF5 13 JF5 C12 C10 C 0 1 Y N N -22.499 21.883 -9.378 4.035 0.637 1.197 C12 JF5 14 JF5 C14 C11 C 0 1 Y N N -23.993 20.039 -8.985 4.040 0.625 -1.197 C14 JF5 15 JF5 H1 H1 H 0 1 N N N -23.392 21.447 -7.483 5.549 1.555 -0.002 H1 JF5 16 JF5 H2 H2 H 0 1 N N N -24.388 18.795 -10.683 2.403 -0.384 -2.131 H2 JF5 17 JF5 H3 H3 H 0 1 N N N -21.101 16.147 -12.941 -4.226 -1.472 0.006 H3 JF5 18 JF5 H4 H4 H 0 1 N N N -18.939 14.808 -12.960 -5.626 0.659 0.005 H4 JF5 19 JF5 H5 H5 H 0 1 N N N -17.720 18.788 -12.862 -1.716 2.032 -0.007 H5 JF5 20 JF5 H6 H6 H 0 1 N N N -22.427 20.784 -13.205 0.950 -1.876 -0.885 H6 JF5 21 JF5 H7 H7 H 0 1 N N N -23.889 19.751 -13.057 0.948 -1.870 0.895 H7 JF5 22 JF5 H8 H8 H 0 1 N N N -21.730 22.077 -11.370 2.394 -0.362 2.134 H8 JF5 23 JF5 H9 H9 H 0 1 N N N -21.974 22.753 -9.011 4.494 0.923 2.132 H9 JF5 24 JF5 H10 H10 H 0 1 N N N -24.628 19.473 -8.319 4.502 0.902 -2.133 H10 JF5 25 # # 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 JF5 O01 C02 DOUB N N 1 JF5 N05 C04 SING Y N 2 JF5 N05 N06 SING Y N 3 JF5 C04 C03 DOUB Y N 4 JF5 C03 C07 SING Y N 5 JF5 C03 C02 SING N N 6 JF5 N06 C07 DOUB Y N 7 JF5 C02 O08 SING N N 8 JF5 O08 C09 SING N N 9 JF5 C09 C10 SING N N 10 JF5 C10 C11 DOUB Y N 11 JF5 C10 C15 SING Y N 12 JF5 C11 C12 SING Y N 13 JF5 C15 C14 DOUB Y N 14 JF5 C12 C13 DOUB Y N 15 JF5 C14 C13 SING Y N 16 JF5 C13 H1 SING N N 17 JF5 C15 H2 SING N N 18 JF5 C04 H3 SING N N 19 JF5 N05 H4 SING N N 20 JF5 C07 H5 SING N N 21 JF5 C09 H6 SING N N 22 JF5 C09 H7 SING N N 23 JF5 C11 H8 SING N N 24 JF5 C12 H9 SING N N 25 JF5 C14 H10 SING N N 26 # # 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 JF5 InChI InChI 1.03 "InChI=1S/C11H10N2O2/c14-11(10-6-12-13-7-10)15-8-9-4-2-1-3-5-9/h1-7H,8H2,(H,12,13)" JF5 InChIKey InChI 1.03 OZQCSFKTURXPAA-UHFFFAOYSA-N JF5 SMILES_CANONICAL CACTVS 3.385 "O=C(OCc1ccccc1)c2c[nH]nc2" JF5 SMILES CACTVS 3.385 "O=C(OCc1ccccc1)c2c[nH]nc2" JF5 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "c1ccc(cc1)COC(=O)c2c[nH]nc2" JF5 SMILES "OpenEye OEToolkits" 2.0.7 "c1ccc(cc1)COC(=O)c2c[nH]nc2" # _pdbx_chem_comp_identifier.comp_id JF5 _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 "(phenylmethyl) 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 JF5 "Create component" 2019-02-19 RCSB JF5 "Initial release" 2019-09-18 RCSB ##