data_IC3 # _chem_comp.id IC3 _chem_comp.name "[2-(5-amino-4-cyano-1H-pyrazol-1-yl)-5-(trifluoromethyl)phenyl](hydroxy)oxoammonium" _chem_comp.type non-polymer _chem_comp.pdbx_type ? _chem_comp.formula "C11 H7 F3 N5 O2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 1 _chem_comp.pdbx_initial_date 2008-12-12 _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 298.201 _chem_comp.one_letter_code ? _chem_comp.three_letter_code IC3 _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 2W5U _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 IC3 N4 N4 N 0 1 N N N 23.576 3.141 34.528 -6.139 1.335 -0.516 N4 IC3 1 IC3 C11 C11 C 0 1 N N N 23.640 2.276 33.703 -5.134 0.906 -0.205 C11 IC3 2 IC3 C9 C9 C 0 1 Y N N 23.371 1.338 32.785 -3.868 0.366 0.187 C9 IC3 3 IC3 C10 C10 C 0 1 Y N N 22.368 1.483 31.737 -2.614 0.845 -0.183 C10 IC3 4 IC3 N5 N5 N 0 1 N N N 21.619 2.593 31.607 -2.356 1.931 -0.995 N5 IC3 5 IC3 C8 C8 C 0 1 Y N N 23.966 0.096 32.661 -3.654 -0.752 1.027 C8 IC3 6 IC3 N2 N2 N 0 1 Y N N 23.353 -0.500 31.577 -2.369 -0.935 1.150 N2 IC3 7 IC3 N1 N1 N 0 1 Y N N 22.392 0.357 31.010 -1.691 0.040 0.410 N1 IC3 8 IC3 C1 C1 C 0 1 Y N N 21.577 0.032 29.963 -0.310 0.167 0.302 C1 IC3 9 IC3 C2 C2 C 0 1 Y N N 21.413 -1.228 29.337 0.480 -0.941 -0.083 C2 IC3 10 IC3 N3 N3 N 1 1 N N N 22.153 -2.339 29.706 -0.095 -2.122 -0.348 N3 IC3 11 IC3 O2 O2 O 0 1 N N N 23.024 -2.253 30.550 -1.258 -2.166 -0.708 O2 IC3 12 IC3 O1 O1 O 0 1 N N N 21.907 -3.414 29.177 0.545 -3.151 -0.228 O1 IC3 13 IC3 C3 C3 C 0 1 Y N N 20.530 -1.478 28.281 1.875 -0.791 -0.187 C3 IC3 14 IC3 C4 C4 C 0 1 Y N N 19.729 -0.463 27.798 2.453 0.415 0.084 C4 IC3 15 IC3 C7 C7 C 0 1 N N N 18.751 -0.663 26.697 3.948 0.569 -0.029 C7 IC3 16 IC3 F3 F3 F 0 1 N N N 19.187 -0.257 25.517 4.279 0.964 -1.330 F3 IC3 17 IC3 F2 F2 F 0 1 N N N 18.462 -1.941 26.662 4.387 1.539 0.878 F2 IC3 18 IC3 F1 F1 F 0 1 N N N 17.668 0.017 26.994 4.565 -0.653 0.259 F1 IC3 19 IC3 C5 C5 C 0 1 Y N N 19.826 0.769 28.384 1.676 1.501 0.462 C5 IC3 20 IC3 C6 C6 C 0 1 Y N N 20.722 0.982 29.423 0.304 1.383 0.565 C6 IC3 21 IC3 H8 H8 H 0 1 N N N 24.746 -0.320 33.281 -4.424 -1.351 1.490 H8 IC3 22 IC3 H51N H51N H 0 0 N N N 21.433 2.978 32.511 -3.086 2.492 -1.300 H51N IC3 23 IC3 H52N H52N H 0 0 N N N 22.112 3.265 31.054 -1.445 2.132 -1.261 H52N IC3 24 IC3 H61C H61C H 0 0 N N N 20.756 1.974 29.848 -0.291 2.236 0.856 H61C IC3 25 IC3 H31C H31C H 0 0 N N N 20.475 -2.464 27.844 2.488 -1.631 -0.480 H31C IC3 26 IC3 H5 H5 H 0 1 N N N 19.203 1.580 28.037 2.149 2.449 0.673 H5 IC3 27 IC3 H1 H1 H 0 1 N N N 21.843 -3.297 28.236 0.087 -3.979 -0.430 H1 IC3 28 # 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 IC3 N4 C11 TRIP N N 1 IC3 C11 C9 SING N N 2 IC3 C9 C10 DOUB Y N 3 IC3 C9 C8 SING Y N 4 IC3 C10 N5 SING N N 5 IC3 C10 N1 SING Y N 6 IC3 C8 N2 DOUB Y N 7 IC3 N2 N1 SING Y N 8 IC3 N1 C1 SING Y N 9 IC3 C1 C2 SING Y N 10 IC3 C1 C6 DOUB Y N 11 IC3 C2 N3 SING N N 12 IC3 C2 C3 DOUB Y N 13 IC3 N3 O2 DOUB N N 14 IC3 N3 O1 SING N N 15 IC3 C3 C4 SING Y N 16 IC3 C4 C7 SING N N 17 IC3 C4 C5 DOUB Y N 18 IC3 C7 F3 SING N N 19 IC3 C7 F2 SING N N 20 IC3 C7 F1 SING N N 21 IC3 C5 C6 SING Y N 22 IC3 C8 H8 SING N N 23 IC3 N5 H51N SING N N 24 IC3 N5 H52N SING N N 25 IC3 C6 H61C SING N N 26 IC3 C3 H31C SING N N 27 IC3 C5 H5 SING N N 28 IC3 O1 H1 SING N N 29 # 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 IC3 SMILES ACDLabs 10.04 "FC(F)(F)c2cc(c(n1ncc(C#N)c1N)cc2)[N+](=O)O" IC3 SMILES_CANONICAL CACTVS 3.352 "Nc1n(ncc1C#N)c2ccc(cc2[N+](O)=O)C(F)(F)F" IC3 SMILES CACTVS 3.352 "Nc1n(ncc1C#N)c2ccc(cc2[N+](O)=O)C(F)(F)F" IC3 SMILES_CANONICAL "OpenEye OEToolkits" 1.6.1 "c1cc(c(cc1C(F)(F)F)[N+](=O)O)n2c(c(cn2)C#N)N" IC3 SMILES "OpenEye OEToolkits" 1.6.1 "c1cc(c(cc1C(F)(F)F)[N+](=O)O)n2c(c(cn2)C#N)N" IC3 InChI InChI 1.03 "InChI=1S/C11H7F3N5O2/c12-11(13,14)7-1-2-8(9(3-7)19(20)21)18-10(16)6(4-15)5-17-18/h1-3,5H,16H2,(H,20,21)/q+1" IC3 InChIKey InChI 1.03 XSUKDZBLRKXERL-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 IC3 "SYSTEMATIC NAME" ACDLabs 10.04 "[2-(5-amino-4-cyano-1H-pyrazol-1-yl)-5-(trifluoromethyl)phenyl](hydroxy)oxoammonium" IC3 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.6.1 "[2-(5-amino-4-cyano-pyrazol-1-yl)-5-(trifluoromethyl)phenyl]-hydroxy-oxo-azanium" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site IC3 "Create component" 2008-12-12 EBI IC3 "Modify aromatic_flag" 2011-06-04 RCSB IC3 "Modify descriptor" 2011-06-04 RCSB #