data_UGD # _chem_comp.id UGD _chem_comp.name "N-(3-{[(2R)-4-oxoazetidin-2-yl]oxy}phenyl)-2-(pyrimidin-5-yl)acetamide" _chem_comp.type non-polymer _chem_comp.pdbx_type HETAIN _chem_comp.formula "C15 H14 N4 O3" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2020-05-18 _chem_comp.pdbx_modified_date 2020-05-22 _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 298.297 _chem_comp.one_letter_code ? _chem_comp.three_letter_code UGD _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 5RGU _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 UGD N1 N1 N 0 1 Y N N 6.326 0.650 17.488 -5.087 2.202 -0.738 N1 UGD 1 UGD N3 N2 N 0 1 N N N 12.692 4.956 22.124 5.019 0.500 -0.520 N3 UGD 2 UGD C4 C1 C 0 1 Y N N 5.304 1.392 17.915 -5.599 2.257 0.475 C4 UGD 3 UGD C5 C2 C 0 1 Y N N 6.919 -0.102 18.421 -4.431 1.128 -1.148 C5 UGD 4 UGD C6 C3 C 0 1 Y N N 10.962 -0.026 21.969 0.112 -1.949 -0.252 C6 UGD 5 UGD C7 C4 C 0 1 Y N N 11.999 -0.937 22.137 0.799 -3.092 0.135 C7 UGD 6 UGD C8 C5 C 0 1 Y N N 13.192 -0.527 22.711 2.120 -3.004 0.531 C8 UGD 7 UGD C10 C6 C 0 1 Y N N 12.306 1.674 23.003 2.078 -0.634 0.159 C10 UGD 8 UGD C13 C7 C 0 1 N N N 13.561 5.805 22.701 5.484 1.731 -0.237 C13 UGD 9 UGD O2 O1 O 0 1 N N N 13.822 6.984 22.482 6.343 2.410 -0.757 O2 UGD 10 UGD C12 C8 C 0 1 N N N 14.115 4.722 23.613 4.580 1.982 0.941 C12 UGD 11 UGD C11 C9 C 0 1 N N R 13.372 3.753 22.681 4.073 0.582 0.595 C11 UGD 12 UGD O1 O2 O 0 1 N N N 12.454 2.959 23.476 2.708 0.570 0.172 O1 UGD 13 UGD C9 C10 C 0 1 Y N N 13.352 0.778 23.148 2.760 -1.780 0.544 C9 UGD 14 UGD C14 C11 C 0 1 Y N N 11.113 1.287 22.409 0.753 -0.718 -0.240 C14 UGD 15 UGD N2 N3 N 0 1 N N N 9.773 -0.498 21.366 -1.224 -2.039 -0.658 N2 UGD 16 UGD C C12 C 0 1 N N N 8.655 0.193 21.055 -2.086 -1.044 -0.366 C UGD 17 UGD O O3 O 0 1 N N N 8.608 1.416 20.958 -1.686 -0.034 0.173 O UGD 18 UGD C1 C13 C 0 1 N N N 7.434 -0.673 20.823 -3.546 -1.186 -0.711 C1 UGD 19 UGD C2 C14 C 0 1 Y N N 6.520 -0.135 19.747 -4.286 0.055 -0.284 C2 UGD 20 UGD N N4 N 0 1 Y N N 4.834 1.469 19.161 -5.481 1.256 1.324 N UGD 21 UGD C3 C15 C 0 1 Y N N 5.461 0.701 20.059 -4.839 0.150 0.984 C3 UGD 22 UGD H1 H1 H 0 1 N N N 11.890 5.084 21.540 5.224 -0.169 -1.192 H1 UGD 23 UGD H2 H2 H 0 1 N N N 4.803 1.995 17.173 -6.129 3.147 0.781 H2 UGD 24 UGD H3 H3 H 0 1 N N N 7.755 -0.718 18.124 -4.014 1.089 -2.144 H3 UGD 25 UGD H4 H4 H 0 1 N N N 11.875 -1.962 21.821 0.301 -4.051 0.126 H4 UGD 26 UGD H5 H5 H 0 1 N N N 14.004 -1.231 22.819 2.653 -3.894 0.831 H5 UGD 27 UGD H6 H6 H 0 1 N N N 13.749 4.749 24.650 5.097 2.049 1.898 H6 UGD 28 UGD H7 H7 H 0 1 N N N 15.211 4.625 23.614 3.850 2.776 0.786 H7 UGD 29 UGD H8 H8 H 0 1 N N N 14.015 3.201 21.980 4.273 -0.149 1.378 H8 UGD 30 UGD H9 H9 H 0 1 N N N 14.282 1.093 23.597 3.792 -1.714 0.855 H9 UGD 31 UGD H10 H10 H 0 1 N N N 10.309 1.998 22.289 0.221 0.172 -0.540 H10 UGD 32 UGD H11 H11 H 0 1 N N N 9.758 -1.472 21.140 -1.531 -2.817 -1.149 H11 UGD 33 UGD H12 H12 H 0 1 N N N 6.867 -0.738 21.763 -3.654 -1.321 -1.787 H12 UGD 34 UGD H13 H13 H 0 1 N N N 7.769 -1.678 20.527 -3.959 -2.052 -0.193 H13 UGD 35 UGD H14 H14 H 0 1 N N N 5.123 0.735 21.084 -4.746 -0.666 1.684 H14 UGD 36 # # 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 UGD N1 C4 DOUB Y N 1 UGD N1 C5 SING Y N 2 UGD C4 N SING Y N 3 UGD C5 C2 DOUB Y N 4 UGD N C3 DOUB Y N 5 UGD C2 C3 SING Y N 6 UGD C2 C1 SING N N 7 UGD C1 C SING N N 8 UGD O C DOUB N N 9 UGD C N2 SING N N 10 UGD N2 C6 SING N N 11 UGD C6 C7 DOUB Y N 12 UGD C6 C14 SING Y N 13 UGD N3 C11 SING N N 14 UGD N3 C13 SING N N 15 UGD C7 C8 SING Y N 16 UGD C14 C10 DOUB Y N 17 UGD O2 C13 DOUB N N 18 UGD C11 O1 SING N N 19 UGD C11 C12 SING N N 20 UGD C13 C12 SING N N 21 UGD C8 C9 DOUB Y N 22 UGD C10 C9 SING Y N 23 UGD C10 O1 SING N N 24 UGD N3 H1 SING N N 25 UGD C4 H2 SING N N 26 UGD C5 H3 SING N N 27 UGD C7 H4 SING N N 28 UGD C8 H5 SING N N 29 UGD C12 H6 SING N N 30 UGD C12 H7 SING N N 31 UGD C11 H8 SING N N 32 UGD C9 H9 SING N N 33 UGD C14 H10 SING N N 34 UGD N2 H11 SING N N 35 UGD C1 H12 SING N N 36 UGD C1 H13 SING N N 37 UGD C3 H14 SING N N 38 # # 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 UGD SMILES ACDLabs 12.01 "n1cncc(c1)CC(Nc3cccc(OC2NC(C2)=O)c3)=O" UGD InChI InChI 1.03 "InChI=1S/C15H14N4O3/c20-13(4-10-7-16-9-17-8-10)18-11-2-1-3-12(5-11)22-15-6-14(21)19-15/h1-3,5,7-9,15H,4,6H2,(H,18,20)(H,19,21)/t15-/m1/s1" UGD InChIKey InChI 1.03 SGVQMOZIVBYLOT-OAHLLOKOSA-N UGD SMILES_CANONICAL CACTVS 3.385 "O=C1C[C@H](N1)Oc2cccc(NC(=O)Cc3cncnc3)c2" UGD SMILES CACTVS 3.385 "O=C1C[CH](N1)Oc2cccc(NC(=O)Cc3cncnc3)c2" UGD SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "c1cc(cc(c1)O[C@@H]2CC(=O)N2)NC(=O)Cc3cncnc3" UGD SMILES "OpenEye OEToolkits" 2.0.7 "c1cc(cc(c1)OC2CC(=O)N2)NC(=O)Cc3cncnc3" # # 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 UGD "SYSTEMATIC NAME" ACDLabs 12.01 "N-(3-{[(2R)-4-oxoazetidin-2-yl]oxy}phenyl)-2-(pyrimidin-5-yl)acetamide" UGD "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "~{N}-[3-[(2~{R})-4-oxidanylideneazetidin-2-yl]oxyphenyl]-2-pyrimidin-5-yl-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 UGD "Create component" 2020-05-18 RCSB UGD "Initial release" 2020-05-27 RCSB ##