data_Q7S # _chem_comp.id Q7S _chem_comp.name "6-[(3-hydroxypropyl)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 "C10 H14 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 254.243 _chem_comp.one_letter_code ? _chem_comp.three_letter_code Q7S _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 6PUJ _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 Q7S C1 C1 C 0 1 N N N -48.255 36.796 192.586 -2.783 -2.691 -0.116 C1 Q7S 1 Q7S C2 C2 C 0 1 N N N -47.839 38.195 192.285 -2.427 -1.333 -0.249 C2 Q7S 2 Q7S C3 C3 C 0 1 N N N -46.376 39.642 191.207 -1.032 0.421 0.257 C3 Q7S 3 Q7S C4 C4 C 0 1 N N N -45.206 39.692 190.422 0.331 0.733 0.094 C4 Q7S 4 Q7S C5 C5 C 0 1 N N N -43.658 38.588 188.879 2.690 0.092 -0.038 C5 Q7S 5 Q7S C7 C6 C 0 1 N N N -41.754 40.031 189.744 5.011 -0.828 -0.131 C7 Q7S 6 Q7S N N1 N 0 1 N N N -46.809 38.357 191.532 -1.435 -0.844 0.454 N Q7S 7 Q7S C C7 C 0 1 N N N -47.631 35.723 191.742 -3.920 -3.254 -0.928 C Q7S 8 Q7S C6 C8 C 0 1 N N N -42.165 38.683 189.172 3.533 -1.182 0.048 C6 Q7S 9 Q7S C8 C9 C 0 1 N N N -45.328 42.095 190.351 -0.227 3.014 -0.145 C8 Q7S 10 Q7S C9 C10 C 0 1 N N N -47.038 40.857 191.611 -2.000 1.527 0.210 C9 Q7S 11 Q7S N1 N2 N 0 1 N N N -44.480 38.598 190.083 1.275 -0.247 0.133 N1 Q7S 12 Q7S N2 N3 N 0 1 N N N -44.740 40.905 190.015 0.691 2.036 -0.104 N2 Q7S 13 Q7S N3 N4 N 0 1 N N N -46.451 42.009 191.128 -1.540 2.779 0.009 N3 Q7S 14 Q7S O1 O1 O 0 1 N N N -42.123 41.158 188.956 5.799 -2.018 -0.051 O1 Q7S 15 Q7S O2 O2 O 0 1 N N N -44.862 43.177 189.996 0.145 4.158 -0.324 O2 Q7S 16 Q7S O3 O3 O 0 1 N N N -48.011 40.944 192.350 -3.191 1.317 0.349 O3 Q7S 17 Q7S H3 H3 H 0 1 N N N -48.381 39.040 192.684 -2.971 -0.696 -0.930 H3 Q7S 18 Q7S H5 H5 H 0 1 N N N -43.947 39.444 188.251 2.996 0.783 0.748 H5 Q7S 19 Q7S H6 H6 H 0 1 N N N -43.849 37.652 188.333 2.837 0.560 -1.011 H6 Q7S 20 Q7S H7 H7 H 0 1 N N N -40.660 40.035 189.854 5.158 -0.360 -1.104 H7 Q7S 21 Q7S H8 H8 H 0 1 N N N -42.222 40.139 190.733 5.317 -0.137 0.655 H8 Q7S 22 Q7S H9 H9 H 0 1 N N N -48.214 34.795 191.838 -4.852 -3.148 -0.373 H9 Q7S 23 Q7S H10 H10 H 0 1 N N N -47.622 36.043 190.690 -3.996 -2.713 -1.871 H10 Q7S 24 Q7S H11 H11 H 0 1 N N N -46.599 35.545 192.080 -3.735 -4.310 -1.129 H11 Q7S 25 Q7S H12 H12 H 0 1 N N N -41.900 37.899 189.897 3.387 -1.651 1.021 H12 Q7S 26 Q7S H13 H13 H 0 1 N N N -41.613 38.517 188.235 3.228 -1.873 -0.738 H13 Q7S 27 Q7S H14 H14 H 0 1 N N N -45.129 37.843 189.991 1.011 -1.170 0.274 H14 Q7S 28 Q7S H15 H15 H 0 1 N N N -46.893 42.872 191.372 -2.166 3.518 -0.028 H15 Q7S 29 Q7S H16 H16 H 0 1 N N N -41.830 41.954 189.384 6.748 -1.869 -0.156 H16 Q7S 30 Q7S O4 O4 O 0 1 N N N -49.395 36.202 193.212 -2.171 -3.407 0.651 O4 Q7S 31 Q7S H1 H1 H 0 1 N N N -43.923 40.928 189.439 1.628 2.258 -0.221 H1 Q7S 32 # # 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 Q7S C5 C6 SING N N 1 Q7S C5 N1 SING N N 2 Q7S O1 C7 SING N N 3 Q7S C6 C7 SING N N 4 Q7S O2 C8 DOUB N N 5 Q7S N2 C8 SING N N 6 Q7S N2 C4 SING N N 7 Q7S N1 C4 SING N N 8 Q7S C8 N3 SING N N 9 Q7S C4 C3 DOUB N N 10 Q7S N3 C9 SING N N 11 Q7S C3 N SING N N 12 Q7S C3 C9 SING N N 13 Q7S N C2 DOUB N N 14 Q7S C9 O3 DOUB N N 15 Q7S C C1 SING N N 16 Q7S C2 C1 SING N N 17 Q7S C2 H3 SING N N 18 Q7S C5 H5 SING N N 19 Q7S C5 H6 SING N N 20 Q7S C7 H7 SING N N 21 Q7S C7 H8 SING N N 22 Q7S C H9 SING N N 23 Q7S C H10 SING N N 24 Q7S C H11 SING N N 25 Q7S C6 H12 SING N N 26 Q7S C6 H13 SING N N 27 Q7S N1 H14 SING N N 28 Q7S N3 H15 SING N N 29 Q7S O1 H16 SING N N 30 Q7S C1 O4 DOUB N N 31 Q7S N2 H1 SING N N 32 # # 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 Q7S SMILES ACDLabs 12.01 "C(=O)([C@H]=NC=1C(=O)NC(NC=1NCCCO)=O)C" Q7S InChI InChI 1.03 "InChI=1S/C10H14N4O4/c1-6(16)5-12-7-8(11-3-2-4-15)13-10(18)14-9(7)17/h5,15H,2-4H2,1H3,(H3,11,13,14,17,18)/b12-5+" Q7S InChIKey InChI 1.03 RCQDRIITDZKOID-LFYBBSHMSA-N Q7S SMILES_CANONICAL CACTVS 3.385 "CC(=O)C=NC1=C(NCCCO)NC(=O)NC1=O" Q7S SMILES CACTVS 3.385 "CC(=O)C=NC1=C(NCCCO)NC(=O)NC1=O" Q7S SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CC(=O)/C=N/C1=C(NC(=O)NC1=O)NCCCO" Q7S SMILES "OpenEye OEToolkits" 2.0.7 "CC(=O)C=NC1=C(NC(=O)NC1=O)NCCCO" # # 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 Q7S "SYSTEMATIC NAME" ACDLabs 12.01 "6-[(3-hydroxypropyl)amino]-5-[(E)-(2-oxopropylidene)amino]pyrimidine-2,4(1H,3H)-dione" Q7S "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "5-[(~{E})-2-oxidanylidenepropylideneamino]-6-(3-oxidanylpropylamino)-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 Q7S "Create component" 2019-10-01 RCSB Q7S "Initial release" 2020-02-19 RCSB ##