data_UWV # _chem_comp.id UWV _chem_comp.name "2-fluoro-N-[(1H-pyrazol-3-yl)methyl]aniline" _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 2020-06-03 _chem_comp.pdbx_modified_date 2020-06-12 _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 UWV _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 5RKL _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 UWV N1 N1 N 0 1 Y N N -18.385 15.758 25.486 4.294 -0.359 0.639 N1 UWV 1 UWV C4 C1 C 0 1 Y N N -21.494 11.969 25.909 -1.857 1.409 0.033 C4 UWV 2 UWV C5 C2 C 0 1 Y N N -21.522 12.607 27.170 -1.383 0.105 0.002 C5 UWV 3 UWV C6 C3 C 0 1 N N N -19.039 12.772 27.336 0.938 0.979 0.030 C6 UWV 4 UWV C7 C4 C 0 1 Y N N -18.708 13.830 26.365 2.348 0.448 0.021 C7 UWV 5 UWV C8 C5 C 0 1 Y N N -18.403 13.583 25.037 3.151 0.271 -1.110 C8 UWV 6 UWV N N2 N 0 1 N N N -20.382 12.980 27.902 -0.006 -0.141 0.000 N UWV 7 UWV C C6 C 0 1 Y N N -22.773 12.888 27.749 -2.281 -0.957 -0.026 C UWV 8 UWV C1 C7 C 0 1 Y N N -23.966 12.568 27.113 -3.641 -0.710 -0.023 C1 UWV 9 UWV C2 C8 C 0 1 Y N N -23.916 11.965 25.856 -4.108 0.591 0.007 C2 UWV 10 UWV C3 C9 C 0 1 Y N N -22.679 11.650 25.255 -3.218 1.648 0.041 C3 UWV 11 UWV C9 C10 C 0 1 Y N N -18.208 14.829 24.491 4.343 -0.223 -0.702 C9 UWV 12 UWV F F1 F 0 1 N N N -22.818 13.535 28.928 -1.824 -2.229 -0.056 F UWV 13 UWV N2 N3 N 0 1 Y N N -18.708 15.176 26.660 3.030 0.066 1.070 N2 UWV 14 UWV H1 H1 H 0 1 N N N -18.287 16.745 25.357 5.006 -0.696 1.205 H1 UWV 15 UWV H2 H2 H 0 1 N N N -20.546 11.728 25.451 -1.162 2.236 0.054 H2 UWV 16 UWV H3 H3 H 0 1 N N N -19.009 11.796 26.829 0.776 1.566 0.934 H3 UWV 17 UWV H4 H4 H 0 1 N N N -18.299 12.786 28.150 0.781 1.610 -0.845 H4 UWV 18 UWV H5 H5 H 0 1 N N N -18.334 12.626 24.542 2.871 0.496 -2.129 H5 UWV 19 UWV H6 H6 H 0 1 N N N -20.467 13.959 28.089 0.324 -1.053 -0.021 H6 UWV 20 UWV H7 H7 H 0 1 N N N -24.915 12.782 27.583 -4.339 -1.534 -0.045 H7 UWV 21 UWV H8 H8 H 0 1 N N N -24.835 11.737 25.337 -5.171 0.782 0.009 H8 UWV 22 UWV H9 H9 H 0 1 N N N -22.653 11.163 24.291 -3.586 2.663 0.064 H9 UWV 23 UWV H10 H10 H 0 1 N N N -17.959 15.040 23.461 5.182 -0.465 -1.337 H10 UWV 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 UWV C9 C8 DOUB Y N 1 UWV C9 N1 SING Y N 2 UWV C8 C7 SING Y N 3 UWV C3 C2 DOUB Y N 4 UWV C3 C4 SING Y N 5 UWV N1 N2 SING Y N 6 UWV C2 C1 SING Y N 7 UWV C4 C5 DOUB Y N 8 UWV C7 N2 DOUB Y N 9 UWV C7 C6 SING N N 10 UWV C1 C DOUB Y N 11 UWV C5 C SING Y N 12 UWV C5 N SING N N 13 UWV C6 N SING N N 14 UWV C F SING N N 15 UWV N1 H1 SING N N 16 UWV C4 H2 SING N N 17 UWV C6 H3 SING N N 18 UWV C6 H4 SING N N 19 UWV C8 H5 SING N N 20 UWV N H6 SING N N 21 UWV C1 H7 SING N N 22 UWV C2 H8 SING N N 23 UWV C3 H9 SING N N 24 UWV C9 H10 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 UWV SMILES ACDLabs 12.01 "n2nc(CNc1ccccc1F)cc2" UWV InChI InChI 1.03 "InChI=1S/C10H10FN3/c11-9-3-1-2-4-10(9)12-7-8-5-6-13-14-8/h1-6,12H,7H2,(H,13,14)" UWV InChIKey InChI 1.03 IREDHAFKGFKXRR-UHFFFAOYSA-N UWV SMILES_CANONICAL CACTVS 3.385 Fc1ccccc1NCc2cc[nH]n2 UWV SMILES CACTVS 3.385 Fc1ccccc1NCc2cc[nH]n2 UWV SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "c1ccc(c(c1)NCc2cc[nH]n2)F" UWV SMILES "OpenEye OEToolkits" 2.0.7 "c1ccc(c(c1)NCc2cc[nH]n2)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 UWV "SYSTEMATIC NAME" ACDLabs 12.01 "2-fluoro-N-[(1H-pyrazol-3-yl)methyl]aniline" UWV "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "2-fluoranyl-~{N}-(1~{H}-pyrazol-3-ylmethyl)aniline" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site UWV "Create component" 2020-06-03 RCSB UWV "Initial release" 2020-06-17 RCSB ##