data_UQG # _chem_comp.id UQG _chem_comp.name "4-{[5-hydroxy-6-(4-methylphenyl)pyrimidin-4-yl]amino}benzene-1-carboximidamide" _chem_comp.type non-polymer _chem_comp.pdbx_type HETAIN _chem_comp.formula "C18 H17 N5 O" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2020-05-27 _chem_comp.pdbx_modified_date 2020-06-19 _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 319.360 _chem_comp.one_letter_code ? _chem_comp.three_letter_code UQG _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 6X5L _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 UQG N N1 N 0 1 Y N N 23.751 8.003 28.131 -0.407 -1.081 -0.475 N UQG 1 UQG C C1 C 0 1 N N N 18.548 7.129 21.341 7.876 0.470 0.276 C UQG 2 UQG O O1 O 0 1 N N N 23.720 8.688 24.570 1.702 1.681 0.454 O UQG 3 UQG C1 C2 C 0 1 Y N N 19.495 7.242 22.514 6.399 0.202 0.144 C1 UQG 4 UQG C10 C3 C 0 1 Y N N 22.503 7.498 28.196 0.505 -1.998 -0.731 C10 UQG 5 UQG C11 C4 C 0 1 Y N N 26.539 9.386 27.362 -2.376 0.753 0.154 C11 UQG 6 UQG C12 C5 C 0 1 Y N N 27.539 9.977 26.588 -2.775 -0.520 0.547 C12 UQG 7 UQG C13 C6 C 0 1 Y N N 28.700 10.449 27.177 -4.109 -0.863 0.525 C13 UQG 8 UQG C14 C7 C 0 1 Y N N 28.894 10.341 28.552 -5.061 0.069 0.107 C14 UQG 9 UQG C15 C8 C 0 1 Y N N 27.880 9.772 29.323 -4.658 1.346 -0.287 C15 UQG 10 UQG C16 C9 C 0 1 Y N N 26.717 9.297 28.736 -3.323 1.684 -0.263 C16 UQG 11 UQG C17 C10 C 0 1 N N N 30.184 10.746 29.172 -6.494 -0.296 0.081 C17 UQG 12 UQG C2 C11 C 0 1 Y N N 20.247 8.389 22.712 5.895 -1.047 0.461 C2 UQG 13 UQG C3 C12 C 0 1 Y N N 21.011 8.558 23.852 4.543 -1.299 0.342 C3 UQG 14 UQG C4 C13 C 0 1 Y N N 21.081 7.565 24.832 3.685 -0.292 -0.097 C4 UQG 15 UQG C5 C14 C 0 1 Y N N 20.341 6.401 24.617 4.198 0.965 -0.414 C5 UQG 16 UQG C6 C15 C 0 1 Y N N 19.568 6.246 23.478 5.551 1.207 -0.287 C6 UQG 17 UQG C7 C16 C 0 1 Y N N 22.030 7.704 25.973 2.232 -0.556 -0.226 C7 UQG 18 UQG C8 C17 C 0 1 Y N N 23.299 8.251 25.772 1.300 0.445 0.056 C8 UQG 19 UQG C9 C18 C 0 1 Y N N 24.131 8.379 26.891 -0.058 0.140 -0.083 C9 UQG 20 UQG N1 N2 N 0 1 Y N N 21.616 7.324 27.200 1.793 -1.755 -0.613 N1 UQG 21 UQG N2 N3 N 0 1 N N N 25.390 8.928 26.667 -1.027 1.099 0.183 N2 UQG 22 UQG N3 N4 N 0 1 N N N 31.257 10.897 28.429 -6.869 -1.490 0.449 N3 UQG 23 UQG N4 N5 N 0 1 N N N 30.258 10.942 30.464 -7.433 0.624 -0.331 N4 UQG 24 UQG H3 H1 H 0 1 N N N 19.069 6.662 20.492 8.373 0.232 -0.664 H3 UQG 25 UQG H4 H2 H 0 1 N N N 17.684 6.511 21.626 8.034 1.522 0.514 H4 UQG 26 UQG H2 H3 H 0 1 N N N 18.201 8.132 21.052 8.288 -0.148 1.073 H2 UQG 27 UQG H17 H4 H 0 1 N N N 24.606 9.021 24.646 1.846 2.302 -0.274 H17 UQG 28 UQG H9 H5 H 0 1 N N N 22.171 7.193 29.177 0.185 -2.980 -1.046 H9 UQG 29 UQG H11 H6 H 0 1 N N N 27.406 10.067 25.520 -2.039 -1.241 0.870 H11 UQG 30 UQG H12 H7 H 0 1 N N N 29.463 10.906 26.564 -4.418 -1.852 0.829 H12 UQG 31 UQG H13 H8 H 0 1 N N N 28.003 9.700 30.394 -5.393 2.069 -0.610 H13 UQG 32 UQG H14 H9 H 0 1 N N N 25.946 8.856 29.350 -3.011 2.672 -0.567 H14 UQG 33 UQG H5 H10 H 0 1 N N N 20.236 9.166 21.962 6.561 -1.827 0.800 H5 UQG 34 UQG H6 H11 H 0 1 N N N 21.564 9.476 23.987 4.151 -2.275 0.589 H6 UQG 35 UQG H7 H12 H 0 1 N N N 20.372 5.609 25.350 3.538 1.749 -0.754 H7 UQG 36 UQG H8 H13 H 0 1 N N N 19.011 5.332 23.337 5.950 2.181 -0.528 H8 UQG 37 UQG H10 H14 H 0 1 N N N 25.533 9.036 25.683 -0.764 2.010 0.390 H10 UQG 38 UQG H H15 H 0 1 N N N 32.054 11.161 28.972 -7.809 -1.729 0.432 H UQG 39 UQG H16 H16 H 0 1 N N N 29.447 10.819 31.036 -7.154 1.512 -0.605 H16 UQG 40 UQG H15 H17 H 0 1 N N N 31.126 11.214 30.880 -8.372 0.385 -0.348 H15 UQG 41 # # 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 UQG C C1 SING N N 1 UQG C1 C2 DOUB Y N 2 UQG C1 C6 SING Y N 3 UQG C2 C3 SING Y N 4 UQG C6 C5 DOUB Y N 5 UQG C3 C4 DOUB Y N 6 UQG O C8 SING N N 7 UQG C5 C4 SING Y N 8 UQG C4 C7 SING N N 9 UQG C8 C7 DOUB Y N 10 UQG C8 C9 SING Y N 11 UQG C7 N1 SING Y N 12 UQG C12 C13 DOUB Y N 13 UQG C12 C11 SING Y N 14 UQG N2 C9 SING N N 15 UQG N2 C11 SING N N 16 UQG C9 N DOUB Y N 17 UQG C13 C14 SING Y N 18 UQG N1 C10 DOUB Y N 19 UQG C11 C16 DOUB Y N 20 UQG N C10 SING Y N 21 UQG N3 C17 DOUB N N 22 UQG C14 C17 SING N N 23 UQG C14 C15 DOUB Y N 24 UQG C16 C15 SING Y N 25 UQG C17 N4 SING N N 26 UQG C H3 SING N N 27 UQG C H4 SING N N 28 UQG C H2 SING N N 29 UQG O H17 SING N N 30 UQG C10 H9 SING N N 31 UQG C12 H11 SING N N 32 UQG C13 H12 SING N N 33 UQG C15 H13 SING N N 34 UQG C16 H14 SING N N 35 UQG C2 H5 SING N N 36 UQG C3 H6 SING N N 37 UQG C5 H7 SING N N 38 UQG C6 H8 SING N N 39 UQG N2 H10 SING N N 40 UQG N3 H SING N N 41 UQG N4 H16 SING N N 42 UQG N4 H15 SING N N 43 # # 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 UQG SMILES ACDLabs 12.01 "n2cnc(c1ccc(C)cc1)c(O)c2Nc3ccc(cc3)/C(N)=N" UQG InChI InChI 1.03 "InChI=1S/C18H17N5O/c1-11-2-4-12(5-3-11)15-16(24)18(22-10-21-15)23-14-8-6-13(7-9-14)17(19)20/h2-10,24H,1H3,(H3,19,20)(H,21,22,23)" UQG InChIKey InChI 1.03 FQSMNGLHSXWGEE-UHFFFAOYSA-N UQG SMILES_CANONICAL CACTVS 3.385 "Cc1ccc(cc1)c2ncnc(Nc3ccc(cc3)C(N)=N)c2O" UQG SMILES CACTVS 3.385 "Cc1ccc(cc1)c2ncnc(Nc3ccc(cc3)C(N)=N)c2O" UQG SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "[H]/N=C(\c1ccc(cc1)Nc2c(c(ncn2)c3ccc(cc3)C)O)/N" UQG SMILES "OpenEye OEToolkits" 2.0.7 "Cc1ccc(cc1)c2c(c(ncn2)Nc3ccc(cc3)C(=N)N)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 UQG "SYSTEMATIC NAME" ACDLabs 12.01 "4-{[5-hydroxy-6-(4-methylphenyl)pyrimidin-4-yl]amino}benzene-1-carboximidamide" UQG "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "4-[[6-(4-methylphenyl)-5-oxidanyl-pyrimidin-4-yl]amino]benzenecarboximidamide" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site UQG "Create component" 2020-05-27 RCSB UQG "Initial release" 2020-06-24 RCSB ##