data_UXJ # _chem_comp.id UXJ _chem_comp.name "2-fluoro-N-[(3-methyl-1H-pyrazol-4-yl)methyl]aniline" _chem_comp.type non-polymer _chem_comp.pdbx_type HETAIN _chem_comp.formula "C11 H12 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 205.231 _chem_comp.one_letter_code ? _chem_comp.three_letter_code UXJ _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 5RKQ _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 UXJ N1 N1 N 0 1 Y N N -18.710 16.218 26.159 4.116 0.000 1.069 N1 UXJ 1 UXJ C4 C1 C 0 1 N N N -18.711 12.620 26.974 0.758 1.009 0.068 C4 UXJ 2 UXJ C5 C2 C 0 1 Y N N -21.091 12.097 26.387 -1.559 0.123 0.084 C5 UXJ 3 UXJ C6 C3 C 0 1 Y N N -21.545 12.666 27.555 -2.033 1.408 -0.141 C6 UXJ 4 UXJ C7 C4 C 0 1 Y N N -22.902 12.837 27.787 -3.392 1.632 -0.252 C7 UXJ 5 UXJ C8 C5 C 0 1 Y N N -23.824 12.474 26.822 -4.280 0.578 -0.140 C8 UXJ 6 UXJ C10 C6 C 0 1 Y N N -22.064 11.736 25.419 -2.454 -0.936 0.196 C10 UXJ 7 UXJ N N2 N 0 1 Y N N -18.177 15.723 25.036 4.093 -0.435 -0.262 N UXJ 8 UXJ C C7 C 0 1 N N N -17.707 13.523 24.114 2.473 -0.426 -2.178 C UXJ 9 UXJ C1 C8 C 0 1 Y N N -18.108 14.400 25.207 2.925 -0.137 -0.770 C1 UXJ 10 UXJ C2 C9 C 0 1 Y N N -18.960 15.227 27.067 2.922 0.568 1.341 C2 UXJ 11 UXJ C3 C10 C 0 1 Y N N -18.579 14.028 26.478 2.167 0.496 0.221 C3 UXJ 12 UXJ C9 C11 C 0 1 Y N N -23.429 11.930 25.623 -3.812 -0.704 0.084 C9 UXJ 13 UXJ F F1 F 0 1 N N N -21.658 11.165 24.345 -1.997 -2.188 0.415 F UXJ 14 UXJ N2 N3 N 0 1 N N N -19.718 11.859 26.181 -0.184 -0.107 0.192 N2 UXJ 15 UXJ H1 H1 H 0 1 N N N -18.901 17.187 26.314 4.858 -0.094 1.688 H1 UXJ 16 UXJ H2 H2 H 0 1 N N N -19.025 12.639 28.028 0.553 1.746 0.844 H2 UXJ 17 UXJ H3 H3 H 0 1 N N N -17.736 12.118 26.891 0.645 1.472 -0.912 H3 UXJ 18 UXJ H4 H4 H 0 1 N N N -20.834 12.984 28.303 -1.341 2.233 -0.228 H4 UXJ 19 UXJ H5 H5 H 0 1 N N N -23.240 13.255 28.724 -3.762 2.632 -0.427 H5 UXJ 20 UXJ H6 H6 H 0 1 N N N -24.876 12.621 27.015 -5.342 0.757 -0.228 H6 UXJ 21 UXJ H7 H7 H 0 1 N N N -17.497 14.125 23.218 2.000 -1.408 -2.213 H7 UXJ 22 UXJ H8 H8 H 0 1 N N N -16.802 12.968 24.402 1.758 0.333 -2.493 H8 UXJ 23 UXJ H9 H9 H 0 1 N N N -18.519 12.813 23.897 3.335 -0.414 -2.845 H9 UXJ 24 UXJ H10 H10 H 0 1 N N N -19.375 15.353 28.056 2.622 0.998 2.286 H10 UXJ 25 UXJ H11 H11 H 0 1 N N N -24.151 11.662 24.866 -4.508 -1.525 0.171 H11 UXJ 26 UXJ H12 H12 H 0 1 N N N -19.561 10.889 26.366 0.147 -1.005 0.349 H12 UXJ 27 # # 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 UXJ C C1 SING N N 1 UXJ F C10 SING N N 2 UXJ N C1 DOUB Y N 3 UXJ N N1 SING Y N 4 UXJ C1 C3 SING Y N 5 UXJ C10 C9 DOUB Y N 6 UXJ C10 C5 SING Y N 7 UXJ C9 C8 SING Y N 8 UXJ N1 C2 SING Y N 9 UXJ N2 C5 SING N N 10 UXJ N2 C4 SING N N 11 UXJ C5 C6 DOUB Y N 12 UXJ C3 C4 SING N N 13 UXJ C3 C2 DOUB Y N 14 UXJ C8 C7 DOUB Y N 15 UXJ C6 C7 SING Y N 16 UXJ N1 H1 SING N N 17 UXJ C4 H2 SING N N 18 UXJ C4 H3 SING N N 19 UXJ C6 H4 SING N N 20 UXJ C7 H5 SING N N 21 UXJ C8 H6 SING N N 22 UXJ C H7 SING N N 23 UXJ C H8 SING N N 24 UXJ C H9 SING N N 25 UXJ C2 H10 SING N N 26 UXJ C9 H11 SING N N 27 UXJ N2 H12 SING N N 28 # # 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 UXJ SMILES ACDLabs 12.01 "n2cc(CNc1ccccc1F)c(n2)C" UXJ InChI InChI 1.03 "InChI=1S/C11H12FN3/c1-8-9(7-14-15-8)6-13-11-5-3-2-4-10(11)12/h2-5,7,13H,6H2,1H3,(H,14,15)" UXJ InChIKey InChI 1.03 PPJRDGIYQROBCH-UHFFFAOYSA-N UXJ SMILES_CANONICAL CACTVS 3.385 Cc1n[nH]cc1CNc2ccccc2F UXJ SMILES CACTVS 3.385 Cc1n[nH]cc1CNc2ccccc2F UXJ SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "Cc1c(c[nH]n1)CNc2ccccc2F" UXJ SMILES "OpenEye OEToolkits" 2.0.7 "Cc1c(c[nH]n1)CNc2ccccc2F" # # 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 UXJ "SYSTEMATIC NAME" ACDLabs 12.01 "2-fluoro-N-[(3-methyl-1H-pyrazol-4-yl)methyl]aniline" UXJ "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "2-fluoranyl-~{N}-[(3-methyl-1~{H}-pyrazol-4-yl)methyl]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 UXJ "Create component" 2020-06-03 RCSB UXJ "Initial release" 2020-06-17 RCSB ##