data_GX7 # _chem_comp.id GX7 _chem_comp.name "5-(cyclohexylamino)pyrimidine-2,4(1H,3H)-dione" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C10 H15 N3 O2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2018-06-01 _chem_comp.pdbx_modified_date 2018-07-13 _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 209.245 _chem_comp.one_letter_code ? _chem_comp.three_letter_code GX7 _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 5QIB _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 GX7 N1 N1 N 0 1 N N N 5.268 30.345 23.496 2.192 1.495 -0.362 N1 GX7 1 GX7 C4 C1 C 0 1 N N N 4.786 34.013 25.269 -1.671 -0.153 -0.243 C4 GX7 2 GX7 C5 C2 C 0 1 N N N 5.098 35.320 25.982 -2.805 -1.053 -0.737 C5 GX7 3 GX7 C6 C3 C 0 1 N N N 4.692 35.057 27.437 -4.049 -0.205 -1.007 C6 GX7 4 GX7 C7 C4 C 0 1 N N N 3.215 34.658 27.565 -4.479 0.494 0.285 C7 GX7 5 GX7 C8 C5 C 0 1 N N N 2.493 34.534 26.203 -3.345 1.395 0.779 C8 GX7 6 GX7 O1 O1 O 0 1 N N N 5.366 29.126 21.784 4.384 1.255 -0.175 O1 GX7 7 GX7 C3 C6 C 0 1 N N N 5.316 30.211 22.138 3.283 0.742 -0.129 C3 GX7 8 GX7 C C7 C 0 1 N N N 5.190 31.513 24.020 0.936 0.940 -0.316 C GX7 9 GX7 N N2 N 0 1 N N N 5.292 31.380 21.301 3.173 -0.569 0.155 N GX7 10 GX7 C2 C8 C 0 1 N N N 5.194 32.666 21.802 1.960 -1.155 0.211 C2 GX7 11 GX7 O O2 O 0 1 N N N 5.105 33.609 21.002 1.862 -2.342 0.468 O GX7 12 GX7 C1 C9 C 0 1 N N N 5.165 32.695 23.256 0.798 -0.377 -0.038 C1 GX7 13 GX7 N2 N3 N 0 1 N N N 5.177 33.952 23.875 -0.479 -0.965 0.015 N2 GX7 14 GX7 C9 C10 C 0 1 N N N 3.249 33.674 25.245 -2.101 0.547 1.048 C9 GX7 15 GX7 H1 H1 H 0 1 N N N 5.291 33.202 25.815 -1.443 0.595 -1.003 H1 GX7 16 GX7 H2 H2 H 0 1 N N N 6.170 35.557 25.912 -2.499 -1.552 -1.657 H2 GX7 17 GX7 H3 H3 H 0 1 N N N 4.511 36.147 25.556 -3.032 -1.801 0.023 H3 GX7 18 GX7 H4 H4 H 0 1 N N N 5.315 34.243 27.837 -3.822 0.543 -1.766 H4 GX7 19 GX7 H5 H5 H 0 1 N N N 4.864 35.972 28.023 -4.857 -0.847 -1.359 H5 GX7 20 GX7 H6 H6 H 0 1 N N N 2.698 35.421 28.166 -5.366 1.099 0.093 H6 GX7 21 GX7 H7 H7 H 0 1 N N N 3.159 33.687 28.079 -4.707 -0.253 1.044 H7 GX7 22 GX7 H8 H8 H 0 1 N N N 2.382 35.538 25.767 -3.118 2.143 0.019 H8 GX7 23 GX7 H9 H9 H 0 1 N N N 1.499 34.093 26.367 -3.651 1.893 1.698 H9 GX7 24 GX7 H10 H10 H 0 1 N N N 5.141 31.593 25.096 0.065 1.551 -0.499 H10 GX7 25 GX7 H11 H11 H 0 1 N N N 5.349 31.258 20.310 3.971 -1.094 0.323 H11 GX7 26 GX7 H13 H13 H 0 1 N N N 6.108 34.310 23.809 -0.571 -1.908 0.222 H13 GX7 27 GX7 H15 H15 H 0 1 N N N 2.860 33.840 24.229 -2.328 -0.201 1.808 H15 GX7 28 GX7 H16 H16 H 0 1 N N N 3.110 32.619 25.523 -1.293 1.188 1.400 H16 GX7 29 GX7 H17 H17 H 0 1 N N N 5.294 29.534 24.081 2.293 2.439 -0.561 H17 GX7 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 GX7 O C2 DOUB N N 1 GX7 N C2 SING N N 2 GX7 N C3 SING N N 3 GX7 O1 C3 DOUB N N 4 GX7 C2 C1 SING N N 5 GX7 C3 N1 SING N N 6 GX7 C1 N2 SING N N 7 GX7 C1 C DOUB N N 8 GX7 N1 C SING N N 9 GX7 N2 C4 SING N N 10 GX7 C9 C4 SING N N 11 GX7 C9 C8 SING N N 12 GX7 C4 C5 SING N N 13 GX7 C5 C6 SING N N 14 GX7 C8 C7 SING N N 15 GX7 C6 C7 SING N N 16 GX7 C4 H1 SING N N 17 GX7 C5 H2 SING N N 18 GX7 C5 H3 SING N N 19 GX7 C6 H4 SING N N 20 GX7 C6 H5 SING N N 21 GX7 C7 H6 SING N N 22 GX7 C7 H7 SING N N 23 GX7 C8 H8 SING N N 24 GX7 C8 H9 SING N N 25 GX7 C H10 SING N N 26 GX7 N H11 SING N N 27 GX7 N2 H13 SING N N 28 GX7 C9 H15 SING N N 29 GX7 C9 H16 SING N N 30 GX7 N1 H17 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 GX7 SMILES ACDLabs 12.01 "N1C=C(C(NC1=O)=O)NC2CCCCC2" GX7 InChI InChI 1.03 "InChI=1S/C10H15N3O2/c14-9-8(6-11-10(15)13-9)12-7-4-2-1-3-5-7/h6-7,12H,1-5H2,(H2,11,13,14,15)" GX7 InChIKey InChI 1.03 WHMIGQGVTIZZPV-UHFFFAOYSA-N GX7 SMILES_CANONICAL CACTVS 3.385 "O=C1NC=C(NC2CCCCC2)C(=O)N1" GX7 SMILES CACTVS 3.385 "O=C1NC=C(NC2CCCCC2)C(=O)N1" GX7 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "C1CCC(CC1)NC2=CNC(=O)NC2=O" GX7 SMILES "OpenEye OEToolkits" 2.0.6 "C1CCC(CC1)NC2=CNC(=O)NC2=O" # 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 GX7 "SYSTEMATIC NAME" ACDLabs 12.01 "5-(cyclohexylamino)pyrimidine-2,4(1H,3H)-dione" GX7 "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "5-(cyclohexylamino)-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 GX7 "Create component" 2018-06-01 RCSB GX7 "Other modification" 2018-07-09 RCSB GX7 "Initial release" 2018-07-18 RCSB #