data_7DR # _chem_comp.id 7DR _chem_comp.name "6-ethyl-5-[3-(5-methoxybiphenyl-3-yl)prop-1-yn-1-yl]pyrimidine-2,4-diamine" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C22 H22 N4 O" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2011-06-08 _chem_comp.pdbx_modified_date 2012-06-08 _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 358.436 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 7DR _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 3SA2 _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 7DR N1 N1 N 0 1 Y N N 42.421 22.111 1.328 4.213 0.719 -1.988 N1 7DR 1 7DR C2 C2 C 0 1 Y N N 41.898 21.402 2.339 5.371 0.815 -1.351 C2 7DR 2 7DR N3 N3 N 0 1 Y N N 41.885 21.903 3.584 5.487 0.541 -0.059 N3 7DR 3 7DR C4 C4 C 0 1 Y N N 42.366 23.122 3.875 4.441 0.156 0.654 C4 7DR 4 7DR C5 C5 C 0 1 Y N N 42.913 23.874 2.842 3.199 0.039 0.029 C5 7DR 5 7DR C6 C6 C 0 1 Y N N 42.931 23.340 1.549 3.115 0.339 -1.346 C6 7DR 6 7DR CAA CAA C 0 1 N N N 43.542 23.195 6.101 4.350 1.120 2.937 CAA 7DR 7 7DR CAB CAB C 0 1 N N N 45.150 30.807 7.501 -2.119 -4.640 -0.800 CAB 7DR 8 7DR NAC NAC N 0 1 N N N 41.381 20.186 2.129 6.493 1.214 -2.055 NAC 7DR 9 7DR NAD NAD N 0 1 N N N 43.447 24.045 0.534 1.908 0.241 -2.015 NAD 7DR 10 7DR CAE CAE C 0 1 N N N 43.896 26.301 3.401 1.093 -0.714 1.366 CAE 7DR 11 7DR CAF CAF C 0 1 N N N 43.443 25.180 3.128 2.042 -0.375 0.763 CAF 7DR 12 7DR CAG CAG C 0 1 Y N N 50.173 23.778 6.797 -5.593 3.378 -0.302 CAG 7DR 13 7DR CAH CAH C 0 1 Y N N 49.368 23.739 5.662 -5.905 2.217 -0.986 CAH 7DR 14 7DR CAI CAI C 0 1 Y N N 50.019 24.817 7.713 -4.499 3.416 0.543 CAI 7DR 15 7DR CAJ CAJ C 0 1 Y N N 48.415 24.733 5.441 -5.124 1.090 -0.829 CAJ 7DR 16 7DR CAK CAK C 0 1 Y N N 49.058 25.806 7.492 -3.715 2.293 0.712 CAK 7DR 17 7DR CAL CAL C 0 1 Y N N 45.376 28.761 5.768 -1.594 -2.338 0.515 CAL 7DR 18 7DR CAM CAM C 0 1 Y N N 46.380 26.686 5.082 -2.075 -0.053 1.045 CAM 7DR 19 7DR CAN CAN C 0 1 Y N N 47.228 27.847 7.021 -3.488 -1.258 -0.492 CAN 7DR 20 7DR CAO CAO C 0 1 N N N 42.283 23.591 5.338 4.589 -0.153 2.122 CAO 7DR 21 7DR CAP CAP C 0 1 N N N 44.431 27.642 3.718 -0.097 -1.140 2.121 CAP 7DR 22 7DR OAS OAS O 0 1 N N N 46.255 29.897 7.722 -2.984 -3.522 -1.011 OAS 7DR 23 7DR CAU CAU C 0 1 Y N N 45.419 27.679 4.890 -1.289 -1.178 1.201 CAU 7DR 24 7DR CAW CAW C 0 1 Y N N 46.277 28.850 6.841 -2.691 -2.380 -0.334 CAW 7DR 25 7DR CAX CAX C 0 1 Y N N 48.249 25.772 6.354 -4.021 1.123 0.021 CAX 7DR 26 7DR CAY CAY C 0 1 Y N N 47.289 26.766 6.145 -3.178 -0.086 0.195 CAY 7DR 27 7DR HAA HAA H 0 1 N N N 43.463 23.539 7.143 5.078 1.878 2.650 HAA 7DR 28 7DR HAAA HAAA H 0 0 N N N 43.652 22.101 6.083 3.343 1.491 2.744 HAAA 7DR 29 7DR HAAB HAAB H 0 0 N N N 44.419 23.660 5.627 4.457 0.896 3.998 HAAB 7DR 30 7DR HAB HAB H 0 1 N N N 45.192 31.621 8.239 -2.130 -4.914 0.254 HAB 7DR 31 7DR HABA HABA H 0 0 N N N 45.219 31.228 6.487 -2.465 -5.484 -1.398 HABA 7DR 32 7DR HABB HABB H 0 0 N N N 44.200 30.263 7.608 -1.104 -4.376 -1.097 HABB 7DR 33 7DR HNAC HNAC H 0 0 N N N 41.463 19.951 1.160 6.424 1.418 -3.001 HNAC 7DR 34 7DR HNAA HNAA H 0 0 N N N 41.878 19.514 2.678 7.347 1.289 -1.603 HNAA 7DR 35 7DR HNAD HNAD H 0 0 N N N 43.374 23.516 -0.311 1.859 0.449 -2.961 HNAD 7DR 36 7DR HNAB HNAB H 0 0 N N N 42.943 24.903 0.434 1.111 -0.038 -1.538 HNAB 7DR 37 7DR HAG HAG H 0 1 N N N 50.912 23.009 6.967 -6.204 4.259 -0.432 HAG 7DR 38 7DR HAH HAH H 0 1 N N N 49.482 22.935 4.949 -6.760 2.193 -1.645 HAH 7DR 39 7DR HAI HAI H 0 1 N N N 50.643 24.857 8.594 -4.257 4.327 1.071 HAI 7DR 40 7DR HAJ HAJ H 0 1 N N N 47.800 24.697 4.554 -5.369 0.184 -1.363 HAJ 7DR 41 7DR HAK HAK H 0 1 N N N 48.939 26.605 8.208 -2.861 2.324 1.373 HAK 7DR 42 7DR HAL HAL H 0 1 N N N 44.642 29.539 5.621 -0.973 -3.214 0.637 HAL 7DR 43 7DR HAM HAM H 0 1 N N N 46.424 25.847 4.404 -1.832 0.854 1.579 HAM 7DR 44 7DR HAN HAN H 0 1 N N N 47.923 27.909 7.846 -4.341 -1.289 -1.153 HAN 7DR 45 7DR HAO HAO H 0 1 N N N 42.179 24.686 5.359 3.860 -0.911 2.409 HAO 7DR 46 7DR HAOA HAOA H 0 0 N N N 41.410 23.123 5.817 5.595 -0.524 2.315 HAOA 7DR 47 7DR HAP HAP H 0 1 N N N 44.956 28.013 2.825 0.073 -2.133 2.537 HAP 7DR 48 7DR HAPA HAPA H 0 0 N N N 43.580 28.290 3.976 -0.285 -0.434 2.931 HAPA 7DR 49 # 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 7DR N1 C6 DOUB Y N 1 7DR N1 C2 SING Y N 2 7DR NAC C2 SING N N 3 7DR C2 N3 DOUB Y N 4 7DR N3 C4 SING Y N 5 7DR C5 C4 DOUB Y N 6 7DR C4 CAO SING N N 7 7DR C6 C5 SING Y N 8 7DR C5 CAF SING N N 9 7DR NAD C6 SING N N 10 7DR CAO CAA SING N N 11 7DR CAA HAA SING N N 12 7DR CAA HAAA SING N N 13 7DR CAA HAAB SING N N 14 7DR CAB OAS SING N N 15 7DR CAB HAB SING N N 16 7DR CAB HABA SING N N 17 7DR CAB HABB SING N N 18 7DR NAC HNAC SING N N 19 7DR NAC HNAA SING N N 20 7DR NAD HNAD SING N N 21 7DR NAD HNAB SING N N 22 7DR CAF CAE TRIP N N 23 7DR CAE CAP SING N N 24 7DR CAH CAG DOUB Y N 25 7DR CAG CAI SING Y N 26 7DR CAG HAG SING N N 27 7DR CAJ CAH SING Y N 28 7DR CAH HAH SING N N 29 7DR CAK CAI DOUB Y N 30 7DR CAI HAI SING N N 31 7DR CAJ CAX DOUB Y N 32 7DR CAJ HAJ SING N N 33 7DR CAX CAK SING Y N 34 7DR CAK HAK SING N N 35 7DR CAU CAL DOUB Y N 36 7DR CAL CAW SING Y N 37 7DR CAL HAL SING N N 38 7DR CAU CAM SING Y N 39 7DR CAM CAY DOUB Y N 40 7DR CAM HAM SING N N 41 7DR CAY CAN SING Y N 42 7DR CAW CAN DOUB Y N 43 7DR CAN HAN SING N N 44 7DR CAO HAO SING N N 45 7DR CAO HAOA SING N N 46 7DR CAP CAU SING N N 47 7DR CAP HAP SING N N 48 7DR CAP HAPA SING N N 49 7DR CAW OAS SING N N 50 7DR CAY CAX SING N N 51 # 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 7DR SMILES ACDLabs 12.01 "n3c(c(C#CCc2cc(c1ccccc1)cc(OC)c2)c(nc3N)N)CC" 7DR InChI InChI 1.03 "InChI=1S/C22H22N4O/c1-3-20-19(21(23)26-22(24)25-20)11-7-8-15-12-17(14-18(13-15)27-2)16-9-5-4-6-10-16/h4-6,9-10,12-14H,3,8H2,1-2H3,(H4,23,24,25,26)" 7DR InChIKey InChI 1.03 QKLZHVMWTSBUFL-UHFFFAOYSA-N 7DR SMILES_CANONICAL CACTVS 3.370 "CCc1nc(N)nc(N)c1C#CCc2cc(OC)cc(c2)c3ccccc3" 7DR SMILES CACTVS 3.370 "CCc1nc(N)nc(N)c1C#CCc2cc(OC)cc(c2)c3ccccc3" 7DR SMILES_CANONICAL "OpenEye OEToolkits" 1.7.2 "CCc1c(c(nc(n1)N)N)C#CCc2cc(cc(c2)OC)c3ccccc3" 7DR SMILES "OpenEye OEToolkits" 1.7.2 "CCc1c(c(nc(n1)N)N)C#CCc2cc(cc(c2)OC)c3ccccc3" # 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 7DR "SYSTEMATIC NAME" ACDLabs 12.01 "6-ethyl-5-[3-(5-methoxybiphenyl-3-yl)prop-1-yn-1-yl]pyrimidine-2,4-diamine" 7DR "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.2 "6-ethyl-5-[3-(3-methoxy-5-phenyl-phenyl)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 7DR "Create component" 2011-06-08 RCSB #