data_25U # _chem_comp.id 25U _chem_comp.name "6-ethyl-5-{3-[3-(pyrimidin-5-yl)phenyl]prop-1-yn-1-yl}pyrimidine-2,4-diamine" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C19 H18 N6" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2013-05-01 _chem_comp.pdbx_modified_date 2013-10-04 _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 330.386 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 25U _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 4KBN _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 25U CAA CAA C 0 1 N N N 14.544 4.257 17.933 4.851 2.469 -1.041 CAA 25U 1 25U CAO CAO C 0 1 N N N 15.544 4.367 19.066 4.347 1.214 -1.756 CAO 25U 2 25U C4 C4 C 0 1 Y N N 16.874 4.035 18.829 4.185 0.097 -0.757 C4 25U 3 25U N3 N3 N 0 1 Y N N 17.444 3.698 17.586 5.192 -0.721 -0.496 N3 25U 4 25U C2 C2 C 0 1 Y N N 18.826 3.392 17.554 5.063 -1.706 0.381 C2 25U 5 25U NAD NAD N 0 1 N N N 19.419 3.064 16.407 6.144 -2.536 0.620 NAD 25U 6 25U N1 N1 N 0 1 Y N N 19.568 3.426 18.672 3.931 -1.920 1.035 N1 25U 7 25U C6 C6 C 0 1 Y N N 19.019 3.761 19.850 2.873 -1.145 0.833 C6 25U 8 25U NAE NAE N 0 1 N N N 19.719 3.809 20.982 1.693 -1.372 1.518 NAE 25U 9 25U C5 C5 C 0 1 Y N N 17.677 4.089 19.943 2.973 -0.084 -0.089 C5 25U 10 25U CAF CAF C 0 1 N N N 17.072 4.433 21.166 1.860 0.783 -0.337 CAF 25U 11 25U CAG CAG C 0 1 N N N 16.556 4.732 22.185 0.948 1.493 -0.541 CAG 25U 12 25U CBB CBB C 0 1 N N N 15.924 5.086 23.499 -0.196 2.384 -0.796 CBB 25U 13 25U CAY CAY C 0 1 Y N N 15.557 3.853 24.004 -1.363 1.958 0.056 CAY 25U 14 25U CAN CAN C 0 1 Y N N 14.252 3.412 23.864 -2.266 1.032 -0.425 CAN 25U 15 25U CAM CAM C 0 1 Y N N 16.496 3.051 24.639 -1.526 2.493 1.322 CAM 25U 16 25U CAV CAV C 0 1 Y N N 16.127 1.799 25.114 -2.595 2.107 2.110 CAV 25U 17 25U CAL CAL C 0 1 Y N N 14.825 1.347 24.944 -3.507 1.185 1.636 CAL 25U 18 25U CAX CAX C 0 1 Y N N 13.912 2.124 24.241 -3.345 0.639 0.364 CAX 25U 19 25U CAW CAW C 0 1 Y N N 12.597 1.713 24.161 -4.319 -0.357 -0.148 CAW 25U 20 25U CAJ CAJ C 0 1 Y N N 11.625 2.679 23.945 -4.169 -0.919 -1.418 CAJ 25U 21 25U NAO NAO N 0 1 Y N N 10.285 2.305 23.858 -5.060 -1.803 -1.835 NAO 25U 22 25U CAI CAI C 0 1 Y N N 9.928 0.960 23.993 -6.075 -2.155 -1.072 CAI 25U 23 25U NAP NAP N 0 1 Y N N 10.913 -0.007 24.218 -6.253 -1.648 0.132 NAP 25U 24 25U CAK CAK C 0 1 Y N N 12.255 0.374 24.304 -5.407 -0.762 0.629 CAK 25U 25 25U H1 H1 H 0 1 N N N 13.548 4.555 18.292 4.968 3.276 -1.764 H1 25U 26 25U H2 H2 H 0 1 N N N 14.850 4.918 17.109 4.131 2.766 -0.278 H2 25U 27 25U H3 H3 H 0 1 N N N 14.508 3.217 17.575 5.812 2.259 -0.572 H3 25U 28 25U H4 H4 H 0 1 N N N 15.529 5.412 19.408 3.386 1.423 -2.225 H4 25U 29 25U H5 H5 H 0 1 N N N 15.188 3.712 19.874 5.067 0.917 -2.519 H5 25U 30 25U H6 H6 H 0 1 N N N 18.747 3.082 15.667 6.979 -2.392 0.149 H6 25U 31 25U H7 H7 H 0 1 N N N 20.149 3.719 16.210 6.066 -3.262 1.259 H7 25U 32 25U H8 H8 H 0 1 N N N 20.670 3.563 20.797 1.634 -2.103 2.153 H8 25U 33 25U H9 H9 H 0 1 N N N 19.681 4.735 21.358 0.925 -0.801 1.363 H9 25U 34 25U H10 H10 H 0 1 N N N 16.644 5.588 24.163 0.080 3.409 -0.549 H10 25U 35 25U H11 H11 H 0 1 N N N 15.046 5.733 23.355 -0.474 2.326 -1.848 H11 25U 36 25U H12 H12 H 0 1 N N N 13.499 4.073 23.461 -2.136 0.612 -1.411 H12 25U 37 25U H13 H13 H 0 1 N N N 17.511 3.400 24.763 -0.814 3.214 1.697 H13 25U 38 25U H14 H14 H 0 1 N N N 16.853 1.177 25.616 -2.717 2.527 3.097 H14 25U 39 25U H15 H15 H 0 1 N N N 14.523 0.396 25.356 -4.341 0.884 2.252 H15 25U 40 25U H16 H16 H 0 1 N N N 11.906 3.717 23.845 -3.340 -0.636 -2.049 H16 25U 41 25U H17 H17 H 0 1 N N N 8.891 0.668 23.923 -6.784 -2.880 -1.444 H17 25U 42 25U H18 H18 H 0 1 N N N 13.021 -0.367 24.480 -5.557 -0.355 1.618 H18 25U 43 # 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 25U NAD C2 SING N N 1 25U C2 N3 DOUB Y N 2 25U C2 N1 SING Y N 3 25U N3 C4 SING Y N 4 25U CAA CAO SING N N 5 25U N1 C6 DOUB Y N 6 25U C4 CAO SING N N 7 25U C4 C5 DOUB Y N 8 25U C6 C5 SING Y N 9 25U C6 NAE SING N N 10 25U C5 CAF SING N N 11 25U CAF CAG TRIP N N 12 25U CAG CBB SING N N 13 25U CBB CAY SING N N 14 25U NAO CAJ DOUB Y N 15 25U NAO CAI SING Y N 16 25U CAN CAY DOUB Y N 17 25U CAN CAX SING Y N 18 25U CAJ CAW SING Y N 19 25U CAI NAP DOUB Y N 20 25U CAY CAM SING Y N 21 25U CAW CAX SING N N 22 25U CAW CAK DOUB Y N 23 25U NAP CAK SING Y N 24 25U CAX CAL DOUB Y N 25 25U CAM CAV DOUB Y N 26 25U CAL CAV SING Y N 27 25U CAA H1 SING N N 28 25U CAA H2 SING N N 29 25U CAA H3 SING N N 30 25U CAO H4 SING N N 31 25U CAO H5 SING N N 32 25U NAD H6 SING N N 33 25U NAD H7 SING N N 34 25U NAE H8 SING N N 35 25U NAE H9 SING N N 36 25U CBB H10 SING N N 37 25U CBB H11 SING N N 38 25U CAN H12 SING N N 39 25U CAM H13 SING N N 40 25U CAV H14 SING N N 41 25U CAL H15 SING N N 42 25U CAJ H16 SING N N 43 25U CAI H17 SING N N 44 25U CAK H18 SING N N 45 # 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 25U SMILES ACDLabs 12.01 "n3c(c(C#CCc2cccc(c1cncnc1)c2)c(nc3N)N)CC" 25U InChI InChI 1.03 "InChI=1S/C19H18N6/c1-2-17-16(18(20)25-19(21)24-17)8-4-6-13-5-3-7-14(9-13)15-10-22-12-23-11-15/h3,5,7,9-12H,2,6H2,1H3,(H4,20,21,24,25)" 25U InChIKey InChI 1.03 UEZKDWYIIOOENX-UHFFFAOYSA-N 25U SMILES_CANONICAL CACTVS 3.370 "CCc1nc(N)nc(N)c1C#CCc2cccc(c2)c3cncnc3" 25U SMILES CACTVS 3.370 "CCc1nc(N)nc(N)c1C#CCc2cccc(c2)c3cncnc3" 25U SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "CCc1c(c(nc(n1)N)N)C#CCc2cccc(c2)c3cncnc3" 25U SMILES "OpenEye OEToolkits" 1.7.6 "CCc1c(c(nc(n1)N)N)C#CCc2cccc(c2)c3cncnc3" # 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 25U "SYSTEMATIC NAME" ACDLabs 12.01 "6-ethyl-5-{3-[3-(pyrimidin-5-yl)phenyl]prop-1-yn-1-yl}pyrimidine-2,4-diamine" 25U "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "6-ethyl-5-[3-(3-pyrimidin-5-ylphenyl)prop-1-ynyl]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 25U "Create component" 2013-05-01 RCSB 25U "Initial release" 2013-10-09 RCSB #