data_UV7 # _chem_comp.id UV7 _chem_comp.name "N-[(1H-pyrazol-4-yl)methyl]acetamide" _chem_comp.type non-polymer _chem_comp.pdbx_type HETAIN _chem_comp.formula "C6 H9 N3 O" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2020-06-02 _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 139.155 _chem_comp.one_letter_code ? _chem_comp.three_letter_code UV7 _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 5RJY _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 UV7 N1 N1 N 0 1 Y N N -18.185 15.696 24.891 3.098 -0.380 -0.648 N1 UV7 1 UV7 C4 C1 C 0 1 Y N N -18.443 14.394 25.102 1.890 0.023 -1.095 C4 UV7 2 UV7 C5 C2 C 0 1 Y N N -19.116 15.502 26.933 1.912 0.132 1.128 C5 UV7 3 UV7 N N2 N 0 1 N N N -20.831 12.542 26.656 -1.204 -0.292 0.013 N UV7 4 UV7 C C3 C 0 1 N N N -22.569 11.629 25.183 -3.482 -1.254 0.061 C UV7 5 UV7 O O1 O 0 1 N N N -20.315 11.927 24.524 -2.971 1.047 -0.060 O UV7 6 UV7 C1 C4 C 0 1 N N N -21.145 12.027 25.411 -2.535 -0.083 0.001 C1 UV7 7 UV7 C2 C5 C 0 1 N N N -19.440 12.939 27.002 -0.283 0.847 -0.045 C2 UV7 8 UV7 C3 C6 C 0 1 Y N N -19.031 14.224 26.373 1.138 0.346 -0.017 C3 UV7 9 UV7 N2 N3 N 0 1 Y N N -18.578 16.364 25.992 3.087 -0.303 0.751 N2 UV7 10 UV7 H1 H1 H 0 1 N N N -17.777 16.094 24.069 3.840 -0.675 -1.198 H1 UV7 11 UV7 H2 H2 H 0 1 N N N -18.232 13.598 24.404 1.579 0.079 -2.128 H2 UV7 12 UV7 H3 H3 H 0 1 N N N -19.518 15.763 27.901 1.595 0.297 2.147 H3 UV7 13 UV7 H4 H4 H 0 1 N N N -21.555 12.650 27.338 -0.855 -1.195 0.061 H4 UV7 14 UV7 H5 H5 H 0 1 N N N -22.688 11.266 24.151 -3.709 -1.590 -0.951 H5 UV7 15 UV7 H6 H6 H 0 1 N N N -22.843 10.829 25.887 -3.018 -2.067 0.619 H6 UV7 16 UV7 H7 H7 H 0 1 N N N -23.223 12.499 25.343 -4.403 -0.951 0.558 H7 UV7 17 UV7 H8 H8 H 0 1 N N N -18.755 12.148 26.663 -0.453 1.405 -0.966 H8 UV7 18 UV7 H9 H9 H 0 1 N N N -19.366 13.044 28.095 -0.456 1.498 0.811 H9 UV7 19 # # 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 UV7 O C1 DOUB N N 1 UV7 N1 C4 SING Y N 2 UV7 N1 N2 SING Y N 3 UV7 C4 C3 DOUB Y N 4 UV7 C C1 SING N N 5 UV7 C1 N SING N N 6 UV7 N2 C5 DOUB Y N 7 UV7 C3 C5 SING Y N 8 UV7 C3 C2 SING N N 9 UV7 N C2 SING N N 10 UV7 N1 H1 SING N N 11 UV7 C4 H2 SING N N 12 UV7 C5 H3 SING N N 13 UV7 N H4 SING N N 14 UV7 C H5 SING N N 15 UV7 C H6 SING N N 16 UV7 C H7 SING N N 17 UV7 C2 H8 SING N N 18 UV7 C2 H9 SING N N 19 # # 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 UV7 SMILES ACDLabs 12.01 "n1cc(cn1)CNC(C)=O" UV7 InChI InChI 1.03 "InChI=1S/C6H9N3O/c1-5(10)7-2-6-3-8-9-4-6/h3-4H,2H2,1H3,(H,7,10)(H,8,9)" UV7 InChIKey InChI 1.03 VFAFDDVJGKOBTH-UHFFFAOYSA-N UV7 SMILES_CANONICAL CACTVS 3.385 "CC(=O)NCc1c[nH]nc1" UV7 SMILES CACTVS 3.385 "CC(=O)NCc1c[nH]nc1" UV7 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CC(=O)NCc1c[nH]nc1" UV7 SMILES "OpenEye OEToolkits" 2.0.7 "CC(=O)NCc1c[nH]nc1" # # 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 UV7 "SYSTEMATIC NAME" ACDLabs 12.01 "N-[(1H-pyrazol-4-yl)methyl]acetamide" UV7 "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "~{N}-(1~{H}-pyrazol-4-ylmethyl)ethanamide" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site UV7 "Create component" 2020-06-02 RCSB UV7 "Initial release" 2020-06-17 RCSB ##