data_3NE # _chem_comp.id 3NE _chem_comp.name "4-(trifluoromethyl)-3-[3-(trifluoromethyl)phenyl]-1,7-dihydro-6H-pyrazolo[3,4-b]pyridin-6-one" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C14 H7 F6 N3 O" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2010-06-10 _chem_comp.pdbx_modified_date 2011-06-04 _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 347.215 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 3NE _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 3NEW _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 3NE C4 C4 C 0 1 Y N N 24.613 15.574 11.525 -1.885 0.759 0.020 C4 3NE 1 3NE C5 C5 C 0 1 N N N 22.344 19.270 8.937 3.643 -0.729 -0.498 C5 3NE 2 3NE C6 C6 C 0 1 Y N N 24.084 15.007 10.389 -0.727 0.384 0.699 C6 3NE 3 3NE C7 C7 C 0 1 Y N N 24.814 14.762 12.609 -3.036 0.010 0.158 C7 3NE 4 3NE C8 C8 C 0 1 N N N 22.679 18.146 9.665 2.329 -0.595 -0.172 C8 3NE 5 3NE C10 C10 C 0 1 Y N N 23.343 17.142 8.945 1.833 0.681 0.164 C10 3NE 6 3NE C13 C13 C 0 1 N N N 25.416 15.298 13.857 -4.290 0.417 -0.571 C13 3NE 7 3NE C1 C1 C 0 1 Y N N 23.993 12.870 11.522 -1.895 -1.488 1.645 C1 3NE 8 3NE C2 C2 C 0 1 Y N N 23.805 13.657 10.409 -0.738 -0.747 1.514 C2 3NE 9 3NE C3 C3 C 0 1 Y N N 24.502 13.426 12.641 -3.040 -1.114 0.964 C3 3NE 10 3NE C9 C9 C 0 1 N N N 22.650 19.342 7.579 4.486 0.396 -0.489 C9 3NE 11 3NE C11 C11 C 0 1 Y N N 23.882 15.828 9.193 0.513 1.184 0.555 C11 3NE 12 3NE C12 C12 C 0 1 Y N N 23.564 17.380 7.591 2.690 1.782 0.159 C12 3NE 13 3NE C14 C14 C 0 1 N N N 22.371 18.056 11.114 1.415 -1.794 -0.172 C14 3NE 14 3NE N15 N15 N 0 1 Y N N 24.176 16.221 7.165 1.956 2.865 0.516 N15 3NE 15 3NE N16 N16 N 0 1 N N N 23.254 18.446 6.803 4.011 1.613 -0.163 N16 3NE 16 3NE N17 N17 N 0 1 Y N N 24.374 15.294 8.079 0.634 2.476 0.752 N17 3NE 17 3NE O18 O18 O 0 1 N N N 22.279 20.489 6.952 5.663 0.269 -0.781 O18 3NE 18 3NE F19 F19 F 0 1 N N N 24.562 15.063 14.859 -5.409 0.020 0.169 F19 3NE 19 3NE F20 F20 F 0 1 N N N 26.574 14.619 14.099 -4.306 1.807 -0.731 F20 3NE 20 3NE F21 F21 F 0 1 N N N 25.822 16.595 14.033 -4.319 -0.198 -1.827 F21 3NE 21 3NE F22 F22 F 0 1 N N N 21.487 18.929 11.614 0.161 -1.425 -0.670 F22 3NE 22 3NE F23 F23 F 0 1 N N N 22.052 16.825 11.604 1.962 -2.796 -0.980 F23 3NE 23 3NE F24 F24 F 0 1 N N N 23.453 18.339 11.841 1.275 -2.273 1.135 F24 3NE 24 3NE H4 H4 H 0 1 N N N 24.861 16.624 11.561 -1.883 1.637 -0.609 H4 3NE 25 3NE H5 H5 H 0 1 N N N 21.844 20.096 9.421 4.039 -1.700 -0.757 H5 3NE 26 3NE H1 H1 H 0 1 N N N 23.737 11.821 11.500 -1.904 -2.367 2.272 H1 3NE 27 3NE H2 H2 H 0 1 N N N 23.422 13.196 9.511 0.156 -1.043 2.042 H2 3NE 28 3NE H3 H3 H 0 1 N N N 24.659 12.838 13.533 -3.943 -1.697 1.069 H3 3NE 29 3NE HN16 HN16 H 0 0 N N N 23.444 18.538 5.826 4.607 2.378 -0.163 HN16 3NE 30 3NE HN15 HN15 H 0 0 N N N 24.455 16.091 6.213 2.296 3.770 0.596 HN15 3NE 31 # 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 3NE C6 C4 DOUB Y N 1 3NE C4 C7 SING Y N 2 3NE C4 H4 SING N N 3 3NE C9 C5 SING N N 4 3NE C5 C8 DOUB N N 5 3NE C5 H5 SING N N 6 3NE C11 C6 SING Y N 7 3NE C6 C2 SING Y N 8 3NE C7 C3 DOUB Y N 9 3NE C7 C13 SING N N 10 3NE C10 C8 SING N N 11 3NE C8 C14 SING N N 12 3NE C12 C10 DOUB Y N 13 3NE C10 C11 SING Y N 14 3NE C13 F21 SING N N 15 3NE C13 F20 SING N N 16 3NE C13 F19 SING N N 17 3NE C2 C1 DOUB Y N 18 3NE C1 C3 SING Y N 19 3NE C1 H1 SING N N 20 3NE C2 H2 SING N N 21 3NE C3 H3 SING N N 22 3NE N16 C9 SING N N 23 3NE O18 C9 DOUB N N 24 3NE N17 C11 DOUB Y N 25 3NE N16 C12 SING N N 26 3NE N15 C12 SING Y N 27 3NE C14 F23 SING N N 28 3NE C14 F22 SING N N 29 3NE C14 F24 SING N N 30 3NE N15 N17 SING Y N 31 3NE N16 HN16 SING N N 32 3NE N15 HN15 SING N N 33 # 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 3NE SMILES ACDLabs 12.01 "FC(F)(F)c3cccc(c2nnc1NC(=O)C=C(c12)C(F)(F)F)c3" 3NE SMILES_CANONICAL CACTVS 3.370 "FC(F)(F)c1cccc(c1)c2n[nH]c3NC(=O)C=C(c23)C(F)(F)F" 3NE SMILES CACTVS 3.370 "FC(F)(F)c1cccc(c1)c2n[nH]c3NC(=O)C=C(c23)C(F)(F)F" 3NE SMILES_CANONICAL "OpenEye OEToolkits" 1.7.0 "c1cc(cc(c1)C(F)(F)F)c2c3c([nH]n2)NC(=O)C=C3C(F)(F)F" 3NE SMILES "OpenEye OEToolkits" 1.7.0 "c1cc(cc(c1)C(F)(F)F)c2c3c([nH]n2)NC(=O)C=C3C(F)(F)F" 3NE InChI InChI 1.03 "InChI=1S/C14H7F6N3O/c15-13(16,17)7-3-1-2-6(4-7)11-10-8(14(18,19)20)5-9(24)21-12(10)23-22-11/h1-5H,(H2,21,22,23,24)" 3NE InChIKey InChI 1.03 YEINPIKXEQEWSU-UHFFFAOYSA-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 3NE "SYSTEMATIC NAME" ACDLabs 12.01 "4-(trifluoromethyl)-3-[3-(trifluoromethyl)phenyl]-1,7-dihydro-6H-pyrazolo[3,4-b]pyridin-6-one" 3NE "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.0 "4-(trifluoromethyl)-3-[3-(trifluoromethyl)phenyl]-1,7-dihydropyrazolo[3,4-b]pyridin-6-one" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 3NE "Create component" 2010-06-10 RCSB 3NE "Modify aromatic_flag" 2011-06-04 RCSB 3NE "Modify descriptor" 2011-06-04 RCSB #