data_U19 # _chem_comp.id U19 _chem_comp.name "5-IMINO-4-(2-TRIFLUOROMETHYL-PHENYLAZO)-5H-PYRAZOL-3-YLAMINE" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C10 H7 F3 N6" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2006-04-03 _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 268.198 _chem_comp.one_letter_code ? _chem_comp.three_letter_code U19 _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag N _chem_comp.pdbx_ideal_coordinates_details ? _chem_comp.pdbx_ideal_coordinates_missing_flag N _chem_comp.pdbx_model_coordinates_db_code 2GG5 _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site PDBJ # 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 U19 F3 F3 F 0 1 N N N 16.330 0.629 14.189 1.582 -1.772 -1.138 F3 U19 1 U19 C7 C7 C 0 1 N N N 16.877 1.015 15.327 2.255 -1.318 0.002 C7 U19 2 U19 F1 F1 F 0 1 N N N 18.040 1.616 15.096 3.566 -1.806 -0.006 F1 U19 3 U19 F2 F2 F 0 1 N N N 16.097 1.965 15.821 1.593 -1.774 1.147 F2 U19 4 U19 C3 C3 C 0 1 Y N N 17.023 -0.069 16.396 2.280 0.189 0.003 C3 U19 5 U19 C6 C6 C 0 1 Y N N 18.273 -0.562 16.780 3.484 0.861 -0.003 C6 U19 6 U19 C2 C2 C 0 1 Y N N 18.382 -1.537 17.769 3.509 2.244 -0.002 C2 U19 7 U19 C1 C1 C 0 1 Y N N 15.885 -0.583 17.030 1.082 0.910 -0.002 C1 U19 8 U19 C4 C4 C 0 1 Y N N 15.980 -1.569 18.028 1.115 2.308 0.000 C4 U19 9 U19 C5 C5 C 0 1 Y N N 17.242 -2.043 18.385 2.328 2.965 0.000 C5 U19 10 U19 N1 N1 N 0 1 N N N 14.657 -0.113 16.661 -0.115 0.252 -0.001 N1 U19 11 U19 N2 N2 N 0 1 N N N 13.666 -0.568 17.239 -1.218 0.921 0.000 N2 U19 12 U19 C8 C8 C 0 1 N N N 12.393 -0.183 16.958 -2.399 0.272 0.001 C8 U19 13 U19 C10 C10 C 0 1 N N N 11.894 0.792 15.992 -2.619 -1.101 0.000 C10 U19 14 U19 N5 N5 N 0 1 N N N 12.679 1.515 15.147 -1.644 -2.081 -0.002 N5 U19 15 U19 N6 N6 N 0 1 N N N 10.555 0.858 16.062 -3.958 -1.309 -0.006 N6 U19 16 U19 N3 N3 N 0 1 N N N 10.081 -0.035 17.047 -4.624 -0.214 0.001 N3 U19 17 U19 C9 C9 C 0 1 N N N 11.166 -0.658 17.592 -3.768 0.862 0.002 C9 U19 18 U19 N4 N4 N 0 1 N N N 11.176 -1.607 18.571 -4.085 2.123 0.003 N4 U19 19 U19 H6 H6 H 0 1 N N N 19.165 -0.183 16.304 4.411 0.305 -0.005 H6 U19 20 U19 H2 H2 H 0 1 N N N 19.356 -1.902 18.059 4.456 2.764 -0.002 H2 U19 21 U19 H4 H4 H 0 1 N N N 15.092 -1.952 18.509 0.194 2.872 0.000 H4 U19 22 U19 H5 H5 H 0 1 N N N 17.335 -2.806 19.143 2.355 4.045 0.001 H5 U19 23 U19 HN51 1HN5 H 0 0 N N N 12.181 1.692 14.298 -0.707 -1.832 -0.002 HN51 U19 24 U19 HN52 2HN5 H 0 0 N N N 12.921 2.384 15.579 -1.898 -3.017 0.001 HN52 U19 25 U19 HN42 2HN4 H 0 0 N N N 10.378 -1.982 19.042 -5.017 2.388 0.004 HN42 U19 26 # 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 U19 F3 C7 SING N N 1 U19 C7 F1 SING N N 2 U19 C7 F2 SING N N 3 U19 C7 C3 SING N N 4 U19 C3 C6 DOUB Y N 5 U19 C3 C1 SING Y N 6 U19 C6 C2 SING Y N 7 U19 C6 H6 SING N N 8 U19 C2 C5 DOUB Y N 9 U19 C2 H2 SING N N 10 U19 C1 C4 DOUB Y N 11 U19 C1 N1 SING N N 12 U19 C4 C5 SING Y N 13 U19 C4 H4 SING N N 14 U19 C5 H5 SING N N 15 U19 N1 N2 DOUB N E 16 U19 N2 C8 SING N N 17 U19 C8 C10 DOUB N N 18 U19 C8 C9 SING N N 19 U19 C10 N5 SING N N 20 U19 C10 N6 SING N N 21 U19 N5 HN51 SING N N 22 U19 N5 HN52 SING N N 23 U19 N6 N3 DOUB N N 24 U19 N3 C9 SING N N 25 U19 C9 N4 DOUB N Z 26 U19 N4 HN42 SING N N 27 # 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 U19 SMILES ACDLabs 10.04 "FC(F)(F)c2c(/N=N/C=1C(=[N@H])N=NC=1N)cccc2" U19 SMILES_CANONICAL CACTVS 3.341 "NC1=C(N=Nc2ccccc2C(F)(F)F)C(=N)N=N1" U19 SMILES CACTVS 3.341 "NC1=C(N=Nc2ccccc2C(F)(F)F)C(=N)N=N1" U19 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "[H]/N=C\1/C(=C(N=N1)N)/N=N/c2ccccc2C(F)(F)F" U19 SMILES "OpenEye OEToolkits" 1.5.0 "[H]N=C1C(=C(N=N1)N)N=Nc2ccccc2C(F)(F)F" U19 InChI InChI 1.03 "InChI=1S/C10H7F3N6/c11-10(12,13)5-3-1-2-4-6(5)16-17-7-8(14)18-19-9(7)15/h1-4,14H,15H2/b14-8-,17-16+" U19 InChIKey InChI 1.03 KJHMEAOMPGLBTJ-LKCQKNGNSA-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 U19 "SYSTEMATIC NAME" ACDLabs 10.04 "(3Z)-3-imino-4-{(E)-[2-(trifluoromethyl)phenyl]diazenyl}-3H-pyrazol-5-amine" U19 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "5-imino-4-[2-(trifluoromethyl)phenyl]diazenyl-pyrazol-3-amine" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site U19 "Create component" 2006-04-03 PDBJ U19 "Modify descriptor" 2011-06-04 RCSB #