data_UXD # _chem_comp.id UXD _chem_comp.name "(1H-pyrazol-4-yl)(pyrrolidin-1-yl)methanone" _chem_comp.type non-polymer _chem_comp.pdbx_type HETAIN _chem_comp.formula "C8 H11 N3 O" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2020-06-03 _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 165.192 _chem_comp.one_letter_code ? _chem_comp.three_letter_code UXD _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 5RKT _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 UXD N1 N1 N 0 1 Y N N -23.786 12.840 27.127 -3.427 -0.204 0.128 N1 UXD 1 UXD C4 C1 C 0 1 N N N -19.693 14.421 26.939 2.501 0.906 -0.067 C4 UXD 2 UXD C5 C2 C 0 1 Y N N -21.923 12.620 25.867 -1.286 0.256 -0.017 C5 UXD 3 UXD C6 C3 C 0 1 Y N N -22.482 13.196 27.037 -2.537 0.799 0.193 C6 UXD 4 UXD C7 C4 C 0 1 Y N N -22.952 11.883 25.282 -1.461 -1.133 -0.211 C7 UXD 5 UXD N N2 N 0 1 N N N -19.626 13.624 25.687 1.158 0.308 -0.077 N UXD 6 UXD C C5 C 0 1 N N N -20.607 12.779 25.208 -0.005 0.987 -0.033 C UXD 7 UXD O O1 O 0 1 N N N -20.372 12.170 24.157 0.001 2.203 -0.006 O UXD 8 UXD C1 C6 C 0 1 N N N -18.462 13.982 24.898 1.295 -1.159 -0.144 C1 UXD 9 UXD C2 C7 C 0 1 N N N -18.161 15.393 25.360 2.700 -1.453 0.438 C2 UXD 10 UXD C3 C8 C 0 1 N N N -18.471 15.317 26.851 3.522 -0.250 -0.102 C3 UXD 11 UXD N2 N3 N 0 1 Y N N -24.066 12.061 26.072 -2.736 -1.395 -0.121 N2 UXD 12 UXD H1 H1 H 0 1 N N N -24.424 13.109 27.849 -4.387 -0.118 0.238 H1 UXD 13 UXD H2 H2 H 0 1 N N N -20.617 15.017 26.977 2.630 1.542 -0.943 H2 UXD 14 UXD H3 H3 H 0 1 N N N -19.641 13.769 27.824 2.638 1.494 0.840 H3 UXD 15 UXD H4 H4 H 0 1 N N N -21.953 13.819 27.743 -2.759 1.840 0.377 H4 UXD 16 UXD H5 H5 H 0 1 N N N -22.888 11.288 24.383 -0.677 -1.851 -0.401 H5 UXD 17 UXD H6 H6 H 0 1 N N N -18.690 13.958 23.822 0.525 -1.641 0.459 H6 UXD 18 UXD H7 H7 H 0 1 N N N -17.619 13.308 25.109 1.234 -1.497 -1.179 H7 UXD 19 UXD H8 H8 H 0 1 N N N -17.107 15.654 25.185 2.679 -1.452 1.528 H8 UXD 20 UXD H9 H9 H 0 1 N N N -18.809 16.125 24.855 3.091 -2.397 0.057 H9 UXD 21 UXD H10 H10 H 0 1 N N N -17.626 14.878 27.402 3.855 -0.438 -1.123 H10 UXD 22 UXD H11 H11 H 0 1 N N N -18.692 16.317 27.254 4.371 -0.040 0.549 H11 UXD 23 # # 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 UXD O C DOUB N N 1 UXD C1 C2 SING N N 2 UXD C1 N SING N N 3 UXD C N SING N N 4 UXD C C5 SING N N 5 UXD C7 C5 SING Y N 6 UXD C7 N2 DOUB Y N 7 UXD C2 C3 SING N N 8 UXD N C4 SING N N 9 UXD C5 C6 DOUB Y N 10 UXD N2 N1 SING Y N 11 UXD C3 C4 SING N N 12 UXD C6 N1 SING Y N 13 UXD N1 H1 SING N N 14 UXD C4 H2 SING N N 15 UXD C4 H3 SING N N 16 UXD C6 H4 SING N N 17 UXD C7 H5 SING N N 18 UXD C1 H6 SING N N 19 UXD C1 H7 SING N N 20 UXD C2 H8 SING N N 21 UXD C2 H9 SING N N 22 UXD C3 H10 SING N N 23 UXD C3 H11 SING N N 24 # # 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 UXD SMILES ACDLabs 12.01 "n1cc(cn1)C(N2CCCC2)=O" UXD InChI InChI 1.03 "InChI=1S/C8H11N3O/c12-8(7-5-9-10-6-7)11-3-1-2-4-11/h5-6H,1-4H2,(H,9,10)" UXD InChIKey InChI 1.03 ZCTYYKNBCKBIMR-UHFFFAOYSA-N UXD SMILES_CANONICAL CACTVS 3.385 "O=C(N1CCCC1)c2c[nH]nc2" UXD SMILES CACTVS 3.385 "O=C(N1CCCC1)c2c[nH]nc2" UXD SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "c1c(cn[nH]1)C(=O)N2CCCC2" UXD SMILES "OpenEye OEToolkits" 2.0.7 "c1c(cn[nH]1)C(=O)N2CCCC2" # # 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 UXD "SYSTEMATIC NAME" ACDLabs 12.01 "(1H-pyrazol-4-yl)(pyrrolidin-1-yl)methanone" UXD "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "1~{H}-pyrazol-4-yl(pyrrolidin-1-yl)methanone" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site UXD "Create component" 2020-06-03 RCSB UXD "Initial release" 2020-06-17 RCSB ##