data_3TG # _chem_comp.id 3TG _chem_comp.name "1-(1H-imidazol-1-yl)-4,4-diphenylbutan-2-one" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C19 H18 N2 O" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2011-08-26 _chem_comp.pdbx_modified_date 2012-01-27 _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 290.359 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 3TG _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 3TGM _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 3TG C C C 0 1 N N N -3.391 18.884 10.551 1.239 0.835 0.132 C 3TG 1 3TG N N N 0 1 Y N N -4.901 20.763 10.947 3.645 0.980 0.417 N 3TG 2 3TG O O O 0 1 N N N -2.639 19.666 9.985 1.492 0.083 -0.777 O 3TG 3 3TG CA CA C 0 1 N N N -4.781 19.307 10.972 2.357 1.453 0.932 CA 3TG 4 3TG CAB CAB C 0 1 Y N N -2.990 14.564 6.782 -0.742 -3.794 0.167 CAB 3TG 5 3TG CAC CAC C 0 1 Y N N 1.049 15.153 12.718 -5.167 1.590 0.216 CAC 3TG 6 3TG CAD CAD C 0 1 Y N N -2.080 15.599 6.568 -0.991 -2.947 1.231 CAD 3TG 7 3TG CAE CAE C 0 1 Y N N -3.491 14.332 8.064 -0.614 -3.280 -1.110 CAE 3TG 8 3TG CAF CAF C 0 1 Y N N 0.538 16.421 12.996 -4.381 1.153 1.265 CAF 3TG 9 3TG CAG CAG C 0 1 Y N N 0.659 14.493 11.557 -4.645 1.641 -1.064 CAG 3TG 10 3TG CAH CAH C 0 1 Y N N -5.557 22.794 10.455 5.454 -0.194 0.098 CAH 3TG 11 3TG CAI CAI C 0 1 Y N N -1.679 16.398 7.638 -1.114 -1.587 1.018 CAI 3TG 12 3TG CAJ CAJ C 0 1 Y N N -3.090 15.133 9.131 -0.743 -1.921 -1.324 CAJ 3TG 13 3TG CAK CAK C 0 1 Y N N -0.361 17.030 12.125 -3.071 0.772 1.037 CAK 3TG 14 3TG CAL CAL C 0 1 Y N N -0.241 15.106 10.684 -3.338 1.256 -1.293 CAL 3TG 15 3TG CAM CAM C 0 1 Y N N -5.757 21.458 10.192 4.324 -0.134 0.829 CAM 3TG 16 3TG CAN CAN C 0 1 Y N N -4.175 21.623 11.672 4.380 1.560 -0.555 CAN 3TG 17 3TG CAO CAO C 0 1 N N N -2.951 17.472 10.855 -0.194 1.162 0.463 CAO 3TG 18 3TG NAQ NAQ N 0 1 Y N N -4.572 22.875 11.373 5.462 0.853 -0.740 NAQ 3TG 19 3TG CAS CAS C 0 1 Y N N -2.175 16.171 8.922 -0.988 -1.073 -0.259 CAS 3TG 20 3TG CAT CAT C 0 1 Y N N -0.761 16.375 10.958 -2.548 0.830 -0.242 CAT 3TG 21 3TG CAU CAU C 0 1 N N N -1.729 17.043 10.043 -1.123 0.410 -0.492 CAU 3TG 22 3TG HA HA H 0 1 N N N -5.516 18.872 10.278 2.308 2.539 0.847 HA 3TG 23 3TG HAA HAA H 0 1 N N N -4.974 18.947 11.993 2.257 1.166 1.979 HAA 3TG 24 3TG HAB HAB H 0 1 N N N -3.307 13.943 5.957 -0.641 -4.856 0.335 HAB 3TG 25 3TG HAC HAC H 0 1 N N N 1.744 14.686 13.400 -6.189 1.888 0.394 HAC 3TG 26 3TG HAD HAD H 0 1 N N N -1.688 15.781 5.578 -1.091 -3.349 2.229 HAD 3TG 27 3TG HAE HAE H 0 1 N N N -4.193 13.528 8.230 -0.415 -3.941 -1.940 HAE 3TG 28 3TG HAF HAF H 0 1 N N N 0.843 16.935 13.896 -4.789 1.109 2.264 HAF 3TG 29 3TG HAG HAG H 0 1 N N N 1.051 13.512 11.333 -5.259 1.983 -1.884 HAG 3TG 30 3TG HAH HAH H 0 1 N N N -6.089 23.622 10.010 6.219 -0.952 0.173 HAH 3TG 31 3TG HAI HAI H 0 1 N N N -0.977 17.201 7.471 -1.309 -0.926 1.849 HAI 3TG 32 3TG HAJ HAJ H 0 1 N N N -3.485 14.953 10.120 -0.645 -1.519 -2.322 HAJ 3TG 33 3TG HAK HAK H 0 1 N N N -0.750 18.011 12.352 -2.457 0.431 1.857 HAK 3TG 34 3TG HAL HAL H 0 1 N N N -0.541 14.592 9.783 -2.930 1.296 -2.293 HAL 3TG 35 3TG HAM HAM H 0 1 N N N -6.476 21.046 9.500 4.015 -0.831 1.593 HAM 3TG 36 3TG HAN HAN H 0 1 N N N -3.402 21.358 12.378 4.117 2.460 -1.092 HAN 3TG 37 3TG HAO HAO H 0 1 N N N -2.696 17.411 11.923 -0.407 0.862 1.489 HAO 3TG 38 3TG HAOA HAOA H 0 0 N N N -3.782 16.791 10.617 -0.356 2.235 0.358 HAOA 3TG 39 3TG HAU HAU H 0 1 N N N -1.215 17.905 9.594 -0.851 0.642 -1.521 HAU 3TG 40 # 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 3TG O C DOUB N N 1 3TG C CAO SING N N 2 3TG C CA SING N N 3 3TG CAM N SING Y N 4 3TG N CA SING N N 5 3TG N CAN SING Y N 6 3TG CA HA SING N N 7 3TG CA HAA SING N N 8 3TG CAD CAB DOUB Y N 9 3TG CAB CAE SING Y N 10 3TG CAB HAB SING N N 11 3TG CAG CAC DOUB Y N 12 3TG CAC CAF SING Y N 13 3TG CAC HAC SING N N 14 3TG CAD CAI SING Y N 15 3TG CAD HAD SING N N 16 3TG CAE CAJ DOUB Y N 17 3TG CAE HAE SING N N 18 3TG CAK CAF DOUB Y N 19 3TG CAF HAF SING N N 20 3TG CAL CAG SING Y N 21 3TG CAG HAG SING N N 22 3TG CAM CAH DOUB Y N 23 3TG CAH NAQ SING Y N 24 3TG CAH HAH SING N N 25 3TG CAI CAS DOUB Y N 26 3TG CAI HAI SING N N 27 3TG CAS CAJ SING Y N 28 3TG CAJ HAJ SING N N 29 3TG CAT CAK SING Y N 30 3TG CAK HAK SING N N 31 3TG CAL CAT DOUB Y N 32 3TG CAL HAL SING N N 33 3TG CAM HAM SING N N 34 3TG NAQ CAN DOUB Y N 35 3TG CAN HAN SING N N 36 3TG CAU CAO SING N N 37 3TG CAO HAO SING N N 38 3TG CAO HAOA SING N N 39 3TG CAS CAU SING N N 40 3TG CAU CAT SING N N 41 3TG CAU HAU SING N N 42 # 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 3TG SMILES ACDLabs 12.01 "O=C(CC(c1ccccc1)c2ccccc2)Cn3ccnc3" 3TG InChI InChI 1.03 "InChI=1S/C19H18N2O/c22-18(14-21-12-11-20-15-21)13-19(16-7-3-1-4-8-16)17-9-5-2-6-10-17/h1-12,15,19H,13-14H2" 3TG InChIKey InChI 1.03 SRAWFXXOZVYZRX-UHFFFAOYSA-N 3TG SMILES_CANONICAL CACTVS 3.370 "O=C(CC(c1ccccc1)c2ccccc2)Cn3ccnc3" 3TG SMILES CACTVS 3.370 "O=C(CC(c1ccccc1)c2ccccc2)Cn3ccnc3" 3TG SMILES_CANONICAL "OpenEye OEToolkits" 1.7.2 "c1ccc(cc1)C(CC(=O)Cn2ccnc2)c3ccccc3" 3TG SMILES "OpenEye OEToolkits" 1.7.2 "c1ccc(cc1)C(CC(=O)Cn2ccnc2)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 3TG "SYSTEMATIC NAME" ACDLabs 12.01 "1-(1H-imidazol-1-yl)-4,4-diphenylbutan-2-one" 3TG "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.2 1-imidazol-1-yl-4,4-diphenyl-butan-2-one # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 3TG "Create component" 2011-08-26 RCSB #