data_UQS # _chem_comp.id UQS _chem_comp.name "N-[(2-fluorophenyl)methyl]-1H-pyrazol-4-amine" _chem_comp.type non-polymer _chem_comp.pdbx_type HETAIN _chem_comp.formula "C10 H10 F N3" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2020-05-27 _chem_comp.pdbx_modified_date 2020-06-05 _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 191.205 _chem_comp.one_letter_code ? _chem_comp.three_letter_code UQS _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 5RHM _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 UQS N1 N1 N 0 1 Y N N -37.703 12.587 -35.958 -4.216 -0.284 -0.692 N1 UQS 1 UQS C4 C1 C 0 1 Y N N -41.012 12.302 -38.312 2.182 -1.536 -0.075 C4 UQS 2 UQS C5 C2 C 0 1 Y N N -42.003 11.774 -37.455 1.471 -0.376 -0.320 C5 UQS 3 UQS C6 C3 C 0 1 N N N -41.742 10.655 -36.482 0.027 -0.452 -0.743 C6 UQS 4 UQS C7 C4 C 0 1 Y N N -39.606 11.361 -35.629 -2.232 -0.076 0.232 C7 UQS 5 UQS C8 C5 C 0 1 Y N N -38.995 12.664 -35.564 -2.936 -0.404 -0.936 C8 UQS 6 UQS N N2 N 0 1 N N N -40.921 11.016 -35.328 -0.832 -0.080 0.384 N UQS 7 UQS C C6 C 0 1 Y N N -43.310 12.322 -37.506 2.087 0.856 -0.177 C UQS 8 UQS C1 C7 C 0 1 Y N N -43.608 13.393 -38.419 3.414 0.924 0.212 C1 UQS 9 UQS C2 C8 C 0 1 Y N N -42.574 13.872 -39.256 4.123 -0.237 0.456 C2 UQS 10 UQS C3 C9 C 0 1 Y N N -41.299 13.337 -39.186 3.505 -1.466 0.317 C3 UQS 11 UQS C9 C10 C 0 1 Y N N -38.612 10.467 -36.092 -3.139 0.245 1.189 C9 UQS 12 UQS F F1 F 0 1 N N N -44.251 11.807 -36.680 1.393 1.990 -0.416 F UQS 13 UQS N2 N3 N 0 1 Y N N -37.475 11.267 -36.282 -4.376 0.123 0.638 N2 UQS 14 UQS H3 H1 H 0 1 N N N -40.013 11.891 -38.285 1.702 -2.497 -0.187 H3 UQS 15 UQS H4 H2 H 0 1 N N N -42.712 10.293 -36.110 -0.146 0.234 -1.572 H4 UQS 16 UQS H5 H3 H 0 1 N N N -41.232 9.845 -37.023 -0.207 -1.469 -1.058 H5 UQS 17 UQS H7 H4 H 0 1 N N N -39.494 13.568 -35.248 -2.496 -0.703 -1.876 H7 UQS 18 UQS H6 H5 H 0 1 N N N -41.350 11.796 -34.873 -0.436 0.163 1.236 H6 UQS 19 UQS H H6 H 0 1 N N N -44.598 13.821 -38.464 3.896 1.884 0.324 H UQS 20 UQS H1 H7 H 0 1 N N N -42.781 14.665 -39.959 5.158 -0.184 0.759 H1 UQS 21 UQS H2 H8 H 0 1 N N N -40.519 13.732 -39.820 4.060 -2.373 0.509 H2 UQS 22 UQS H9 H9 H 0 1 N N N -38.707 9.405 -36.262 -2.918 0.543 2.203 H9 UQS 23 UQS H8 H10 H 0 1 N N N -36.599 10.919 -36.615 -5.220 0.289 1.087 H8 UQS 24 # # 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 UQS C F SING N N 1 UQS C C1 SING Y N 2 UQS C1 C2 DOUB Y N 3 UQS C2 C3 SING Y N 4 UQS C3 C4 DOUB Y N 5 UQS C4 C5 SING Y N 6 UQS C5 C DOUB Y N 7 UQS C6 C5 SING N N 8 UQS N C6 SING N N 9 UQS C7 N SING N N 10 UQS C7 C8 SING Y N 11 UQS C8 N1 DOUB Y N 12 UQS N1 N2 SING Y N 13 UQS N2 C9 SING Y N 14 UQS C9 C7 DOUB Y N 15 UQS C4 H3 SING N N 16 UQS C6 H4 SING N N 17 UQS C6 H5 SING N N 18 UQS C8 H7 SING N N 19 UQS N H6 SING N N 20 UQS C1 H SING N N 21 UQS C2 H1 SING N N 22 UQS C3 H2 SING N N 23 UQS C9 H9 SING N N 24 UQS N2 H8 SING N N 25 # # 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 UQS SMILES ACDLabs 12.01 "n2ncc(NCc1ccccc1F)c2" UQS InChI InChI 1.03 "InChI=1S/C10H10FN3/c11-10-4-2-1-3-8(10)5-12-9-6-13-14-7-9/h1-4,6-7,12H,5H2,(H,13,14)" UQS InChIKey InChI 1.03 PDSIYANAENEXNZ-UHFFFAOYSA-N UQS SMILES_CANONICAL CACTVS 3.385 Fc1ccccc1CNc2c[nH]nc2 UQS SMILES CACTVS 3.385 Fc1ccccc1CNc2c[nH]nc2 UQS SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "c1ccc(c(c1)CNc2c[nH]nc2)F" UQS SMILES "OpenEye OEToolkits" 2.0.7 "c1ccc(c(c1)CNc2c[nH]nc2)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 UQS "SYSTEMATIC NAME" ACDLabs 12.01 "N-[(2-fluorophenyl)methyl]-1H-pyrazol-4-amine" UQS "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "~{N}-[(2-fluorophenyl)methyl]-1~{H}-pyrazol-4-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 UQS "Create component" 2020-05-27 RCSB UQS "Initial release" 2020-06-10 RCSB ##