data_5S9 # _chem_comp.id 5S9 _chem_comp.name "~{N}-[2,4-bis(fluoranyl)phenyl]-2-methyl-pyrazole-3-carboxamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C11 H9 F2 N3 O" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2015-11-20 _chem_comp.pdbx_modified_date 2016-06-03 _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 237.205 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 5S9 _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 5EVA _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 5S9 FAD F1 F 0 1 N N N 8.856 -11.263 8.335 1.464 -2.358 0.320 FAD 5S9 1 5S9 CAN C1 C 0 1 Y N N 8.178 -10.119 8.180 1.969 -1.122 0.117 CAN 5S9 2 5S9 CAI C2 C 0 1 Y N N 7.926 -9.336 9.304 3.334 -0.912 0.184 CAI 5S9 3 5S9 CAM C3 C 0 1 Y N N 7.228 -8.143 9.187 3.851 0.356 -0.024 CAM 5S9 4 5S9 FAC F2 F 0 1 N N N 6.985 -7.364 10.329 5.185 0.559 0.043 FAC 5S9 5 5S9 CAG C4 C 0 1 Y N N 6.779 -7.729 7.938 3.004 1.415 -0.300 CAG 5S9 6 5S9 CAH C5 C 0 1 Y N N 7.034 -8.509 6.811 1.639 1.210 -0.369 CAH 5S9 7 5S9 CAO C6 C 0 1 Y N N 7.724 -9.718 6.921 1.117 -0.059 -0.166 CAO 5S9 8 5S9 NAK N1 N 0 1 N N N 8.026 -10.538 5.872 -0.266 -0.268 -0.235 NAK 5S9 9 5S9 CAL C7 C 0 1 N N N 7.174 -10.698 4.823 -1.115 0.731 0.074 CAL 5S9 10 5S9 OAB O1 O 0 1 N N N 6.081 -10.132 4.750 -0.681 1.829 0.368 OAB 5S9 11 5S9 CAP C8 C 0 1 Y N N 7.606 -11.506 3.824 -2.568 0.495 0.057 CAP 5S9 12 5S9 CAF C9 C 0 1 Y N N 8.854 -11.938 3.674 -3.565 1.442 0.211 CAF 5S9 13 5S9 CAE C10 C 0 1 Y N N 8.853 -12.687 2.574 -4.765 0.734 0.119 CAE 5S9 14 5S9 NAJ N2 N 0 1 Y N N 7.613 -12.688 2.078 -4.473 -0.528 -0.073 NAJ 5S9 15 5S9 NAQ N3 N 0 1 Y N N 6.888 -11.994 2.804 -3.201 -0.702 -0.120 NAQ 5S9 16 5S9 CAA C11 C 0 1 N N N 5.457 -11.840 2.477 -2.533 -1.989 -0.323 CAA 5S9 17 5S9 H1 H1 H 0 1 N N N 8.276 -9.660 10.273 3.997 -1.737 0.400 H1 5S9 18 5S9 H2 H2 H 0 1 N N N 6.232 -6.803 7.841 3.410 2.402 -0.462 H2 5S9 19 5S9 H3 H3 H 0 1 N N N 6.694 -8.174 5.842 0.979 2.037 -0.588 H3 5S9 20 5S9 H4 H4 H 0 1 N N N 8.895 -11.033 5.875 -0.613 -1.133 -0.507 H4 5S9 21 5S9 H5 H5 H 0 1 N N N 9.697 -11.725 4.314 -3.442 2.504 0.368 H5 5S9 22 5S9 H6 H6 H 0 1 N N N 9.705 -13.203 2.156 -5.758 1.152 0.194 H6 5S9 23 5S9 H7 H7 H 0 1 N N N 5.226 -12.409 1.564 -2.272 -2.101 -1.376 H7 5S9 24 5S9 H8 H8 H 0 1 N N N 4.848 -12.220 3.310 -1.627 -2.028 0.282 H8 5S9 25 5S9 H9 H9 H 0 1 N N N 5.231 -10.776 2.313 -3.202 -2.797 -0.027 H9 5S9 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 5S9 NAJ CAE DOUB Y N 1 5S9 NAJ NAQ SING Y N 2 5S9 CAA NAQ SING N N 3 5S9 CAE CAF SING Y N 4 5S9 NAQ CAP SING Y N 5 5S9 CAF CAP DOUB Y N 6 5S9 CAP CAL SING N N 7 5S9 OAB CAL DOUB N N 8 5S9 CAL NAK SING N N 9 5S9 NAK CAO SING N N 10 5S9 CAH CAO DOUB Y N 11 5S9 CAH CAG SING Y N 12 5S9 CAO CAN SING Y N 13 5S9 CAG CAM DOUB Y N 14 5S9 CAN FAD SING N N 15 5S9 CAN CAI DOUB Y N 16 5S9 CAM CAI SING Y N 17 5S9 CAM FAC SING N N 18 5S9 CAI H1 SING N N 19 5S9 CAG H2 SING N N 20 5S9 CAH H3 SING N N 21 5S9 NAK H4 SING N N 22 5S9 CAF H5 SING N N 23 5S9 CAE H6 SING N N 24 5S9 CAA H7 SING N N 25 5S9 CAA H8 SING N N 26 5S9 CAA H9 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 5S9 InChI InChI 1.03 "InChI=1S/C11H9F2N3O/c1-16-10(4-5-14-16)11(17)15-9-3-2-7(12)6-8(9)13/h2-6H,1H3,(H,15,17)" 5S9 InChIKey InChI 1.03 IHVMTGWVPFOMFY-UHFFFAOYSA-N 5S9 SMILES_CANONICAL CACTVS 3.385 "Cn1nccc1C(=O)Nc2ccc(F)cc2F" 5S9 SMILES CACTVS 3.385 "Cn1nccc1C(=O)Nc2ccc(F)cc2F" 5S9 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.4 "Cn1c(ccn1)C(=O)Nc2ccc(cc2F)F" 5S9 SMILES "OpenEye OEToolkits" 2.0.4 "Cn1c(ccn1)C(=O)Nc2ccc(cc2F)F" # 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 5S9 "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.4 "~{N}-[2,4-bis(fluoranyl)phenyl]-2-methyl-pyrazole-3-carboxamide" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 5S9 "Create component" 2015-11-20 EBI 5S9 "Initial release" 2016-06-08 RCSB #