data_Q7P # _chem_comp.id Q7P _chem_comp.name "6-[(4-hydroxybutyl)amino]-5-[(E)-(2-oxopropylidene)amino]pyrimidine-2,4(1H,3H)-dione" _chem_comp.type non-polymer _chem_comp.pdbx_type HETAIN _chem_comp.formula "C11 H16 N4 O4" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2019-10-01 _chem_comp.pdbx_modified_date 2020-02-14 _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 268.269 _chem_comp.one_letter_code ? _chem_comp.three_letter_code Q7P _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 6PUI _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 Q7P C9 C1 C 0 1 N N N -43.744 41.834 189.013 -0.927 -3.021 -0.111 C9 Q7P 1 Q7P C10 C2 C 0 1 N N N -45.559 40.655 190.189 -2.531 -1.338 0.174 C10 Q7P 2 Q7P N N1 N 0 1 N N N -45.283 38.105 190.180 -1.711 0.960 0.383 N Q7P 3 Q7P C C3 C 0 1 N N N -45.964 35.464 190.414 -4.051 3.544 -0.938 C Q7P 4 Q7P C1 C4 C 0 1 N N N -46.758 36.486 191.164 -2.989 2.880 -0.100 C1 Q7P 5 Q7P C2 C5 C 0 1 N N N -46.364 37.904 190.845 -2.634 1.538 -0.346 C2 Q7P 6 Q7P C3 C6 C 0 1 N N N -44.882 39.401 189.860 -1.447 -0.346 0.221 C3 Q7P 7 Q7P C4 C7 C 0 1 N N N -43.681 39.420 189.132 -0.125 -0.810 0.091 C4 Q7P 8 Q7P C5 C8 C 0 1 N N N -41.978 38.100 187.824 2.293 -0.436 -0.009 C5 Q7P 9 Q7P C6 C9 C 0 1 N N N -40.628 38.061 188.502 3.270 0.739 0.066 C6 Q7P 10 Q7P C7 C10 C 0 1 N N N -39.579 38.817 187.718 4.702 0.221 -0.076 C7 Q7P 11 Q7P C8 C11 C 0 1 N N N -39.878 40.265 187.492 5.680 1.395 -0.001 C8 Q7P 12 Q7P N1 N2 N 0 1 N N N -43.054 38.219 188.797 0.921 0.061 0.128 N1 Q7P 13 Q7P N2 N3 N 0 1 N N N -43.164 40.621 188.745 0.092 -2.149 -0.073 N2 Q7P 14 Q7P N3 N4 N 0 1 N N N -44.913 41.787 189.723 -2.209 -2.638 0.009 N3 Q7P 15 Q7P O1 O1 O 0 1 N N N -38.538 40.764 187.417 7.018 0.911 -0.134 O1 Q7P 16 Q7P O2 O2 O 0 1 N N N -43.256 42.899 188.628 -0.682 -4.202 -0.263 O2 Q7P 17 Q7P O3 O3 O 0 1 N N N -46.608 40.775 190.815 -3.694 -0.995 0.281 O3 Q7P 18 Q7P H1 H1 H 0 1 N N N -46.447 34.481 190.510 -3.587 4.017 -1.804 H1 Q7P 19 Q7P H2 H2 H 0 1 N N N -45.914 35.746 189.352 -4.769 2.797 -1.273 H2 Q7P 20 Q7P H3 H3 H 0 1 N N N -44.946 35.414 190.828 -4.563 4.300 -0.343 H3 Q7P 21 Q7P H6 H6 H 0 1 N N N -46.976 38.733 191.168 -3.122 0.986 -1.135 H6 Q7P 22 Q7P H8 H8 H 0 1 N N N -42.013 38.964 187.144 2.403 -0.939 -0.969 H8 Q7P 23 Q7P H9 H9 H 0 1 N N N -42.117 37.173 187.248 2.507 -1.138 0.797 H9 Q7P 24 Q7P H10 H10 H 0 1 N N N -40.310 37.013 188.601 3.056 1.442 -0.739 H10 Q7P 25 Q7P H11 H11 H 0 1 N N N -40.719 38.513 189.501 3.160 1.243 1.027 H11 Q7P 26 Q7P H12 H12 H 0 1 N N N -39.473 38.333 186.736 4.916 -0.482 0.729 H12 Q7P 27 Q7P H13 H13 H 0 1 N N N -38.628 38.747 188.266 4.813 -0.283 -1.036 H13 Q7P 28 Q7P H14 H14 H 0 1 N N N -40.436 40.706 188.331 5.466 2.098 -0.806 H14 Q7P 29 Q7P H15 H15 H 0 1 N N N -40.432 40.430 186.556 5.570 1.899 0.959 H15 Q7P 30 Q7P H16 H16 H 0 1 N N N -43.782 37.617 188.469 0.758 1.010 0.244 H16 Q7P 31 Q7P H17 H17 H 0 1 N N N -45.347 42.665 189.927 -2.913 -3.305 -0.025 H17 Q7P 32 Q7P H18 H18 H 0 1 N N N -38.557 41.703 187.271 7.692 1.603 -0.096 H18 Q7P 33 Q7P O4 O4 O 0 1 N N N -47.918 35.956 191.806 -2.440 3.500 0.788 O4 Q7P 34 Q7P H4 H4 H 0 1 N N N -42.306 40.617 188.232 1.001 -2.476 -0.164 H4 Q7P 35 # # 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 Q7P O1 C8 SING N N 1 Q7P C8 C7 SING N N 2 Q7P C7 C6 SING N N 3 Q7P C5 C6 SING N N 4 Q7P C5 N1 SING N N 5 Q7P O2 C9 DOUB N N 6 Q7P N2 C9 SING N N 7 Q7P N2 C4 SING N N 8 Q7P N1 C4 SING N N 9 Q7P C9 N3 SING N N 10 Q7P C4 C3 DOUB N N 11 Q7P N3 C10 SING N N 12 Q7P C3 N SING N N 13 Q7P C3 C10 SING N N 14 Q7P N C2 DOUB N N 15 Q7P C10 O3 DOUB N N 16 Q7P C C1 SING N N 17 Q7P C2 C1 SING N N 18 Q7P C H1 SING N N 19 Q7P C H2 SING N N 20 Q7P C H3 SING N N 21 Q7P C2 H6 SING N N 22 Q7P C5 H8 SING N N 23 Q7P C5 H9 SING N N 24 Q7P C6 H10 SING N N 25 Q7P C6 H11 SING N N 26 Q7P C7 H12 SING N N 27 Q7P C7 H13 SING N N 28 Q7P C8 H14 SING N N 29 Q7P C8 H15 SING N N 30 Q7P N1 H16 SING N N 31 Q7P N3 H17 SING N N 32 Q7P O1 H18 SING N N 33 Q7P C1 O4 DOUB N N 34 Q7P N2 H4 SING N N 35 # # 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 Q7P SMILES ACDLabs 12.01 "C1(NC(=O)C(/N=C/C(C)=O)=C(NCCCCO)N1)=O" Q7P InChI InChI 1.03 "InChI=1S/C11H16N4O4/c1-7(17)6-13-8-9(12-4-2-3-5-16)14-11(19)15-10(8)18/h6,16H,2-5H2,1H3,(H3,12,14,15,18,19)/b13-6+" Q7P InChIKey InChI 1.03 OCPAQIZKGXRILZ-AWNIVKPZSA-N Q7P SMILES_CANONICAL CACTVS 3.385 "CC(=O)C=NC1=C(NCCCCO)NC(=O)NC1=O" Q7P SMILES CACTVS 3.385 "CC(=O)C=NC1=C(NCCCCO)NC(=O)NC1=O" Q7P SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CC(=O)/C=N/C1=C(NC(=O)NC1=O)NCCCCO" Q7P SMILES "OpenEye OEToolkits" 2.0.7 "CC(=O)C=NC1=C(NC(=O)NC1=O)NCCCCO" # # 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 Q7P "SYSTEMATIC NAME" ACDLabs 12.01 "6-[(4-hydroxybutyl)amino]-5-[(E)-(2-oxopropylidene)amino]pyrimidine-2,4(1H,3H)-dione" Q7P "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "6-(4-oxidanylbutylamino)-5-[(~{E})-2-oxidanylidenepropylideneamino]-1~{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 Q7P "Create component" 2019-10-01 RCSB Q7P "Initial release" 2020-02-19 RCSB ##