data_KUP # _chem_comp.id KUP _chem_comp.name "5-[(3,4-dimethoxyphenyl)methyl]pyrimidine-2,4-diamine" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C13 H16 N4 O2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2019-01-16 _chem_comp.pdbx_modified_date 2019-07-12 _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 260.292 _chem_comp.one_letter_code ? _chem_comp.three_letter_code KUP _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 6NNE _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 KUP N12 N1 N 0 1 N N N 12.192 1.461 26.647 4.981 -0.434 -1.764 N12 KUP 1 KUP C17 C1 C 0 1 Y N N 8.892 8.470 29.079 -2.449 -0.809 0.048 C17 KUP 2 KUP C01 C2 C 0 1 N N N 6.910 7.823 31.950 -4.511 1.919 -1.281 C01 KUP 3 KUP O02 O1 O 0 1 N N N 7.350 8.678 30.922 -4.090 0.590 -0.968 O02 KUP 4 KUP C03 C3 C 0 1 Y N N 7.717 8.033 29.719 -2.919 0.456 -0.290 C03 KUP 5 KUP C04 C4 C 0 1 Y N N 6.951 6.996 29.147 -2.190 1.580 0.065 C04 KUP 6 KUP C05 C5 C 0 1 Y N N 7.369 6.400 27.949 -1.000 1.442 0.754 C05 KUP 7 KUP C06 C6 C 0 1 Y N N 8.571 6.838 27.313 -0.533 0.185 1.090 C06 KUP 8 KUP C07 C7 C 0 1 N N N 9.022 6.187 26.008 0.762 0.041 1.847 C07 KUP 9 KUP C08 C8 C 0 1 Y N N 9.877 4.917 26.244 1.903 -0.085 0.871 C08 KUP 10 KUP C09 C9 C 0 1 Y N N 10.276 4.451 27.526 2.374 -1.327 0.492 C09 KUP 11 KUP N10 N2 N 0 1 Y N N 11.038 3.310 27.620 3.379 -1.405 -0.368 N10 KUP 12 KUP C11 C10 C 0 1 Y N N 11.407 2.639 26.520 3.934 -0.310 -0.868 C11 KUP 13 KUP N13 N3 N 0 1 Y N N 11.060 3.042 25.282 3.511 0.899 -0.530 N13 KUP 14 KUP C14 C11 C 0 1 Y N N 10.296 4.130 25.103 2.505 1.051 0.324 C14 KUP 15 KUP N15 N4 N 0 1 N N N 9.936 4.514 23.757 2.065 2.316 0.675 N15 KUP 16 KUP C16 C12 C 0 1 Y N N 9.319 7.869 27.872 -1.258 -0.940 0.743 C16 KUP 17 KUP O18 O2 O 0 1 N N N 9.624 9.533 29.704 -3.161 -1.915 -0.299 O18 KUP 18 KUP C19 C13 C 0 1 N N N 10.870 9.877 29.063 -2.618 -3.181 0.081 C19 KUP 19 KUP H1 H1 H 0 1 N N N 12.380 1.086 25.739 5.300 -1.313 -2.020 H1 KUP 20 KUP H2 H2 H 0 1 N N N 13.055 1.683 27.101 5.393 0.360 -2.140 H2 KUP 21 KUP H3 H3 H 0 1 N N N 6.650 8.419 32.837 -4.639 2.487 -0.359 H3 KUP 22 KUP H4 H4 H 0 1 N N N 6.024 7.267 31.610 -3.756 2.402 -1.903 H4 KUP 23 KUP H5 H5 H 0 1 N N N 7.712 7.115 32.206 -5.457 1.883 -1.821 H5 KUP 24 KUP H6 H6 H 0 1 N N N 6.045 6.662 29.631 -2.552 2.563 -0.197 H6 KUP 25 KUP H7 H7 H 0 1 N N N 6.782 5.609 27.506 -0.433 2.319 1.030 H7 KUP 26 KUP H8 H8 H 0 1 N N N 9.620 6.914 25.439 0.916 0.920 2.474 H8 KUP 27 KUP H9 H9 H 0 1 N N N 8.131 5.909 25.426 0.719 -0.850 2.474 H9 KUP 28 KUP H10 H10 H 0 1 N N N 9.984 4.987 28.417 1.928 -2.225 0.893 H10 KUP 29 KUP H11 H11 H 0 1 N N N 10.336 3.868 23.107 2.493 3.101 0.297 H11 KUP 30 KUP H12 H12 H 0 1 N N N 8.940 4.507 23.663 1.330 2.419 1.299 H12 KUP 31 KUP H13 H13 H 0 1 N N N 10.222 8.209 27.386 -0.892 -1.921 1.007 H13 KUP 32 KUP H14 H14 H 0 1 N N N 11.352 10.697 29.614 -3.282 -3.977 -0.255 H14 KUP 33 KUP H15 H15 H 0 1 N N N 11.533 9.000 29.057 -1.637 -3.309 -0.377 H15 KUP 34 KUP H16 H16 H 0 1 N N N 10.674 10.196 28.029 -2.520 -3.224 1.166 H16 KUP 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 KUP N15 C14 SING N N 1 KUP C14 N13 DOUB Y N 2 KUP C14 C08 SING Y N 3 KUP N13 C11 SING Y N 4 KUP C07 C08 SING N N 5 KUP C07 C06 SING N N 6 KUP C08 C09 DOUB Y N 7 KUP C11 N12 SING N N 8 KUP C11 N10 DOUB Y N 9 KUP C06 C16 DOUB Y N 10 KUP C06 C05 SING Y N 11 KUP C09 N10 SING Y N 12 KUP C16 C17 SING Y N 13 KUP C05 C04 DOUB Y N 14 KUP C19 O18 SING N N 15 KUP C17 O18 SING N N 16 KUP C17 C03 DOUB Y N 17 KUP C04 C03 SING Y N 18 KUP C03 O02 SING N N 19 KUP O02 C01 SING N N 20 KUP N12 H1 SING N N 21 KUP N12 H2 SING N N 22 KUP C01 H3 SING N N 23 KUP C01 H4 SING N N 24 KUP C01 H5 SING N N 25 KUP C04 H6 SING N N 26 KUP C05 H7 SING N N 27 KUP C07 H8 SING N N 28 KUP C07 H9 SING N N 29 KUP C09 H10 SING N N 30 KUP N15 H11 SING N N 31 KUP N15 H12 SING N N 32 KUP C16 H13 SING N N 33 KUP C19 H14 SING N N 34 KUP C19 H15 SING N N 35 KUP C19 H16 SING N N 36 # # 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 KUP SMILES ACDLabs 12.01 "Nc2ncc(Cc1ccc(c(OC)c1)OC)c(n2)N" KUP InChI InChI 1.03 "InChI=1S/C13H16N4O2/c1-18-10-4-3-8(6-11(10)19-2)5-9-7-16-13(15)17-12(9)14/h3-4,6-7H,5H2,1-2H3,(H4,14,15,16,17)" KUP InChIKey InChI 1.03 LDBTVAXGKYIFHO-UHFFFAOYSA-N KUP SMILES_CANONICAL CACTVS 3.385 "COc1ccc(Cc2cnc(N)nc2N)cc1OC" KUP SMILES CACTVS 3.385 "COc1ccc(Cc2cnc(N)nc2N)cc1OC" KUP SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "COc1ccc(cc1OC)Cc2cnc(nc2N)N" KUP SMILES "OpenEye OEToolkits" 2.0.6 "COc1ccc(cc1OC)Cc2cnc(nc2N)N" # # 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 KUP "SYSTEMATIC NAME" ACDLabs 12.01 "5-[(3,4-dimethoxyphenyl)methyl]pyrimidine-2,4-diamine" KUP "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "5-[(3,4-dimethoxyphenyl)methyl]pyrimidine-2,4-diamine" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site KUP "Create component" 2019-01-16 RCSB KUP "Initial release" 2019-07-17 RCSB ##