data_UQD # _chem_comp.id UQD _chem_comp.name "3-chloro-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 H16 Cl 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 353.806 _chem_comp.one_letter_code ? _chem_comp.three_letter_code UQD _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 6X5P _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 UQD N N1 N 0 1 Y N N 24.040 8.064 28.331 0.062 -1.425 -0.375 N UQD 1 UQD C C1 C 0 1 N N N 18.492 6.792 21.909 -8.136 0.559 0.276 C UQD 2 UQD O O1 O 0 1 N N N 24.191 8.386 24.714 -1.912 1.479 0.408 O UQD 3 UQD C1 C2 C 0 1 Y N N 19.547 6.974 22.977 -6.674 0.213 0.162 C1 UQD 4 UQD C10 C3 C 0 1 Y N N 22.801 7.569 28.399 -0.893 -2.309 -0.587 C10 UQD 5 UQD C11 C4 C 0 1 Y N N 26.693 9.397 27.792 2.117 0.337 0.186 C11 UQD 6 UQD C12 C5 C 0 1 Y N N 26.574 9.292 29.179 2.432 -0.975 0.526 C12 UQD 7 UQD C13 C6 C 0 1 Y N N 27.604 9.701 30.009 3.746 -1.389 0.532 C13 UQD 8 UQD C14 C7 C 0 1 Y N N 28.786 10.208 29.477 4.762 -0.492 0.195 C14 UQD 9 UQD C15 C8 C 0 1 Y N N 28.898 10.348 28.098 4.443 0.823 -0.146 C15 UQD 10 UQD C16 C9 C 0 1 Y N N 27.865 9.949 27.279 3.127 1.234 -0.150 C16 UQD 11 UQD C17 C10 C 0 1 N N N 29.956 10.475 30.346 6.173 -0.936 0.200 C17 UQD 12 UQD C2 C11 C 0 1 Y N N 20.380 8.081 22.977 -6.254 -0.697 -0.792 C2 UQD 13 UQD C3 C12 C 0 1 Y N N 21.279 8.305 24.003 -4.916 -1.017 -0.901 C3 UQD 14 UQD C4 C13 C 0 1 Y N N 21.401 7.407 25.064 -3.987 -0.422 -0.048 C4 UQD 15 UQD C5 C14 C 0 1 Y N N 20.577 6.282 25.052 -4.417 0.495 0.910 C5 UQD 16 UQD C6 C15 C 0 1 Y N N 19.667 6.074 24.029 -5.757 0.812 1.007 C6 UQD 17 UQD C7 C16 C 0 1 Y N N 22.375 7.641 26.163 -2.549 -0.762 -0.160 C7 UQD 18 UQD C8 C17 C 0 1 Y N N 23.667 8.145 25.940 -1.570 0.206 0.074 C8 UQD 19 UQD C9 C18 C 0 1 Y N N 24.459 8.359 27.083 -0.228 -0.171 -0.046 C9 UQD 20 UQD N1 N2 N 0 1 Y N N 21.941 7.354 27.403 -2.168 -1.999 -0.486 N1 UQD 21 UQD N2 N3 N 0 1 N N N 25.695 8.937 26.912 0.786 0.752 0.176 N2 UQD 22 UQD N3 N4 N 0 1 N N N 31.013 11.072 29.856 6.469 -2.164 0.520 N3 UQD 23 UQD N4 N5 N 0 1 N N N 29.945 10.091 31.604 7.174 -0.049 -0.132 N4 UQD 24 UQD CL CL1 CL 0 0 N N N 28.037 10.171 25.572 2.730 2.869 -0.575 CL UQD 25 UQD H3 H1 H 0 1 N N N 18.910 6.208 21.076 -8.362 1.404 -0.374 H3 UQD 26 UQD H4 H2 H 0 1 N N N 17.629 6.259 22.334 -8.737 -0.300 -0.023 H4 UQD 27 UQD H2 H3 H 0 1 N N N 18.170 7.777 21.540 -8.368 0.822 1.308 H2 UQD 28 UQD H16 H4 H 0 1 N N N 25.074 8.723 24.807 -1.997 1.626 1.360 H16 UQD 29 UQD H9 H5 H 0 1 N N N 22.451 7.310 29.387 -0.621 -3.320 -0.853 H9 UQD 30 UQD H11 H6 H 0 1 N N N 25.669 8.888 29.609 1.647 -1.668 0.787 H11 UQD 31 UQD H12 H7 H 0 1 N N N 27.489 9.626 31.080 3.990 -2.407 0.797 H12 UQD 32 UQD H13 H8 H 0 1 N N N 29.795 10.770 27.669 5.227 1.519 -0.407 H13 UQD 33 UQD H5 H9 H 0 1 N N N 20.326 8.784 22.158 -6.974 -1.158 -1.451 H5 UQD 34 UQD H6 H10 H 0 1 N N N 21.897 9.190 23.983 -4.589 -1.728 -1.645 H6 UQD 35 UQD H7 H11 H 0 1 N N N 20.650 5.561 25.853 -3.702 0.959 1.573 H7 UQD 36 UQD H8 H12 H 0 1 N N N 19.039 5.196 24.049 -6.090 1.525 1.746 H8 UQD 37 UQD H10 H13 H 0 1 N N N 25.939 9.057 25.950 0.568 1.686 0.324 H10 UQD 38 UQD H H14 H 0 1 N N N 31.736 11.173 30.539 7.394 -2.455 0.524 H UQD 39 UQD H14 H15 H 0 1 N N N 30.743 10.255 32.184 6.954 0.865 -0.370 H14 UQD 40 UQD H15 H16 H 0 1 N N N 29.139 9.635 31.980 8.100 -0.340 -0.128 H15 UQD 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 UQD C C1 SING N N 1 UQD C2 C1 DOUB Y N 2 UQD C2 C3 SING Y N 3 UQD C1 C6 SING Y N 4 UQD C3 C4 DOUB Y N 5 UQD C6 C5 DOUB Y N 6 UQD O C8 SING N N 7 UQD C5 C4 SING Y N 8 UQD C4 C7 SING N N 9 UQD CL C16 SING N N 10 UQD C8 C7 DOUB Y N 11 UQD C8 C9 SING Y N 12 UQD C7 N1 SING Y N 13 UQD N2 C9 SING N N 14 UQD N2 C11 SING N N 15 UQD C9 N DOUB Y N 16 UQD C16 C11 DOUB Y N 17 UQD C16 C15 SING Y N 18 UQD N1 C10 DOUB Y N 19 UQD C11 C12 SING Y N 20 UQD C15 C14 DOUB Y N 21 UQD N C10 SING Y N 22 UQD C12 C13 DOUB Y N 23 UQD C14 C13 SING Y N 24 UQD C14 C17 SING N N 25 UQD N3 C17 DOUB N N 26 UQD C17 N4 SING N N 27 UQD C H3 SING N N 28 UQD C H4 SING N N 29 UQD C H2 SING N N 30 UQD O H16 SING N N 31 UQD C10 H9 SING N N 32 UQD C12 H11 SING N N 33 UQD C13 H12 SING N N 34 UQD C15 H13 SING N N 35 UQD C2 H5 SING N N 36 UQD C3 H6 SING N N 37 UQD C5 H7 SING N N 38 UQD C6 H8 SING N N 39 UQD N2 H10 SING N N 40 UQD N3 H SING N N 41 UQD N4 H14 SING N N 42 UQD 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 UQD SMILES ACDLabs 12.01 "n2cnc(c1ccc(C)cc1)c(O)c2Nc3ccc(/C(N)=N)cc3Cl" UQD InChI InChI 1.03 "InChI=1S/C18H16ClN5O/c1-10-2-4-11(5-3-10)15-16(25)18(23-9-22-15)24-14-7-6-12(17(20)21)8-13(14)19/h2-9,25H,1H3,(H3,20,21)(H,22,23,24)" UQD InChIKey InChI 1.03 SNGWZJUYWHIFIM-UHFFFAOYSA-N UQD SMILES_CANONICAL CACTVS 3.385 "Cc1ccc(cc1)c2ncnc(Nc3ccc(cc3Cl)C(N)=N)c2O" UQD SMILES CACTVS 3.385 "Cc1ccc(cc1)c2ncnc(Nc3ccc(cc3Cl)C(N)=N)c2O" UQD SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "[H]/N=C(\c1ccc(c(c1)Cl)Nc2c(c(ncn2)c3ccc(cc3)C)O)/N" UQD SMILES "OpenEye OEToolkits" 2.0.7 "Cc1ccc(cc1)c2c(c(ncn2)Nc3ccc(cc3Cl)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 UQD "SYSTEMATIC NAME" ACDLabs 12.01 "3-chloro-4-{[5-hydroxy-6-(4-methylphenyl)pyrimidin-4-yl]amino}benzene-1-carboximidamide" UQD "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "3-chloranyl-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 UQD "Create component" 2020-05-27 RCSB UQD "Initial release" 2020-06-24 RCSB ##