data_P0K # _chem_comp.id P0K _chem_comp.name "6-[[furan-2-ylmethyl(methyl)amino]methyl]-5~{H}-pyrimidine-2,4-dione" _chem_comp.type non-polymer _chem_comp.pdbx_type HETAIN _chem_comp.formula "C11 H13 N3 O3" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2020-04-14 _chem_comp.pdbx_modified_date 2020-07-10 _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 235.239 _chem_comp.one_letter_code ? _chem_comp.three_letter_code P0K _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 6YNK _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site PDBE # # 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 P0K C10 C1 C 0 1 N N N 22.588 -27.131 24.955 1.508 -0.701 0.019 C10 P0K 1 P0K C01 C2 C 0 1 N N N 22.791 -30.376 26.438 -0.908 0.024 -1.462 C01 P0K 2 P0K C03 C3 C 0 1 N N N 23.550 -28.490 27.671 -2.159 -1.431 0.015 C03 P0K 3 P0K C04 C4 C 0 1 Y N N 23.723 -26.973 27.636 -3.320 -0.477 0.115 C04 P0K 4 P0K C05 C5 C 0 1 Y N N 22.800 -26.023 28.063 -4.058 -0.024 -0.914 C05 P0K 5 P0K C06 C6 C 0 1 Y N N 23.358 -24.780 27.820 -5.033 0.843 -0.370 C06 P0K 6 P0K C07 C7 C 0 1 Y N N 24.599 -24.986 27.243 -4.834 0.867 0.960 C07 P0K 7 P0K C09 C8 C 0 1 N N N 23.340 -28.415 25.264 0.259 -1.544 -0.034 C09 P0K 8 P0K C11 C9 C 0 1 N N N 23.247 -25.989 24.277 2.877 -1.341 0.150 C11 P0K 9 P0K C12 C10 C 0 1 N N N 22.452 -24.756 24.024 4.059 -0.390 0.193 C12 P0K 10 P0K C14 C11 C 0 1 N N N 20.422 -25.829 25.135 2.526 1.374 -0.003 C14 P0K 11 P0K N02 N1 N 0 1 N N N 22.797 -28.934 26.504 -0.915 -0.672 -0.168 N02 P0K 12 P0K N13 N2 N 0 1 N N N 21.067 -24.689 24.453 3.785 0.932 0.111 N13 P0K 13 P0K N15 N3 N 0 1 N N N 21.217 -27.041 25.398 1.444 0.591 -0.052 N15 P0K 14 P0K O08 O1 O 0 1 Y N N 24.784 -26.314 27.145 -3.798 0.062 1.249 O08 P0K 15 P0K O16 O2 O 0 1 N N N 19.290 -25.773 25.471 2.356 2.576 -0.078 O16 P0K 16 P0K O17 O3 O 0 1 N N N 22.947 -23.832 23.476 5.196 -0.796 0.296 O17 P0K 17 P0K H1 H1 H 0 1 N N N 22.381 -30.785 27.373 -0.923 -0.708 -2.268 H1 P0K 18 P0K H2 H2 H 0 1 N N N 22.168 -30.702 25.592 -1.788 0.663 -1.535 H2 P0K 19 P0K H3 H3 H 0 1 N N N 23.819 -30.741 26.298 -0.008 0.635 -1.541 H3 P0K 20 P0K H4 H4 H 0 1 N N N 23.007 -28.774 28.584 -2.093 -2.022 0.929 H4 P0K 21 P0K H5 H5 H 0 1 N N N 24.540 -28.969 27.670 -2.307 -2.096 -0.837 H5 P0K 22 P0K H6 H6 H 0 1 N N N 21.832 -26.219 28.501 -3.929 -0.273 -1.957 H6 P0K 23 P0K H7 H7 H 0 1 N N N 22.907 -23.824 28.040 -5.793 1.382 -0.916 H7 P0K 24 P0K H8 H8 H 0 1 N N N 25.292 -24.220 26.929 -5.411 1.435 1.675 H8 P0K 25 P0K H9 H9 H 0 1 N N N 23.194 -29.143 24.453 0.312 -2.217 -0.889 H9 P0K 26 P0K H10 H10 H 0 1 N N N 24.414 -28.206 25.380 0.176 -2.127 0.883 H10 P0K 27 P0K H11 H11 H 0 1 N N N 23.602 -26.352 23.301 2.887 -1.936 1.063 H11 P0K 28 P0K H12 H12 H 0 1 N N N 24.109 -25.698 24.896 3.018 -2.015 -0.694 H12 P0K 29 P0K H14 H14 H 0 1 N N N 20.540 -23.856 24.284 4.514 1.571 0.135 H14 P0K 30 # # 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 P0K O17 C12 DOUB N N 1 P0K C12 C11 SING N N 2 P0K C12 N13 SING N N 3 P0K C11 C10 SING N N 4 P0K N13 C14 SING N N 5 P0K C10 C09 SING N N 6 P0K C10 N15 DOUB N N 7 P0K C14 N15 SING N N 8 P0K C14 O16 DOUB N N 9 P0K C09 N02 SING N N 10 P0K C01 N02 SING N N 11 P0K N02 C03 SING N N 12 P0K O08 C07 SING Y N 13 P0K O08 C04 SING Y N 14 P0K C07 C06 DOUB Y N 15 P0K C04 C03 SING N N 16 P0K C04 C05 DOUB Y N 17 P0K C06 C05 SING Y N 18 P0K C01 H1 SING N N 19 P0K C01 H2 SING N N 20 P0K C01 H3 SING N N 21 P0K C03 H4 SING N N 22 P0K C03 H5 SING N N 23 P0K C05 H6 SING N N 24 P0K C06 H7 SING N N 25 P0K C07 H8 SING N N 26 P0K C09 H9 SING N N 27 P0K C09 H10 SING N N 28 P0K C11 H11 SING N N 29 P0K C11 H12 SING N N 30 P0K N13 H14 SING N N 31 # # 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 P0K InChI InChI 1.03 "InChI=1S/C11H13N3O3/c1-14(7-9-3-2-4-17-9)6-8-5-10(15)13-11(16)12-8/h2-4H,5-7H2,1H3,(H,13,15,16)" P0K InChIKey InChI 1.03 PWXNLVGSEBBXAV-UHFFFAOYSA-N P0K SMILES_CANONICAL CACTVS 3.385 "CN(CC1=NC(=O)NC(=O)C1)Cc2occc2" P0K SMILES CACTVS 3.385 "CN(CC1=NC(=O)NC(=O)C1)Cc2occc2" P0K SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CN(Cc1ccco1)CC2=NC(=O)NC(=O)C2" P0K SMILES "OpenEye OEToolkits" 2.0.7 "CN(Cc1ccco1)CC2=NC(=O)NC(=O)C2" # _pdbx_chem_comp_identifier.comp_id P0K _pdbx_chem_comp_identifier.type "SYSTEMATIC NAME" _pdbx_chem_comp_identifier.program "OpenEye OEToolkits" _pdbx_chem_comp_identifier.program_version 2.0.7 _pdbx_chem_comp_identifier.identifier "6-[[furan-2-ylmethyl(methyl)amino]methyl]-5~{H}-pyrimidine-2,4-dione" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site P0K "Create component" 2020-04-14 PDBE P0K "Initial release" 2020-07-15 RCSB ##