data_1UT # _chem_comp.id 1UT _chem_comp.name "2-[4-(dimethylamino)phenyl]-4H-chromen-4-one" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C17 H15 N O2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2013-06-12 _chem_comp.pdbx_modified_date 2013-10-25 _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 265.307 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 1UT _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 4L0B _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 1UT CAA CAA C 0 1 N N N 5.560 11.435 -5.516 5.722 1.556 -0.006 CAA 1UT 1 1UT NAB NAB N 0 1 N N N 6.165 10.447 -6.443 5.101 0.230 -0.001 NAB 1UT 2 1UT CAC CAC C 0 1 N N N 6.365 9.073 -5.999 5.939 -0.972 0.004 CAC 1UT 3 1UT CAD CAD C 0 1 Y N N 6.318 10.743 -7.786 3.714 0.111 -0.001 CAD 1UT 4 1UT CAI CAI C 0 1 Y N N 5.734 11.876 -8.342 3.126 -1.151 0.004 CAI 1UT 5 1UT CAH CAH C 0 1 Y N N 5.880 12.196 -9.703 1.755 -1.272 0.005 CAH 1UT 6 1UT CAE CAE C 0 1 Y N N 7.011 9.884 -8.634 2.920 1.253 0.001 CAE 1UT 7 1UT CAF CAF C 0 1 Y N N 7.126 10.183 -10.009 1.548 1.140 0.001 CAF 1UT 8 1UT CAG CAG C 0 1 Y N N 6.578 11.336 -10.566 0.953 -0.126 0.000 CAG 1UT 9 1UT CAJ CAJ C 0 1 N N N 6.669 11.634 -11.972 -0.516 -0.252 -0.000 CAJ 1UT 10 1UT OAT OAT O 0 1 N N N 5.898 12.660 -12.364 -1.259 0.865 0.001 OAT 1UT 11 1UT CAS CAS C 0 1 Y N N 5.846 13.017 -13.688 -2.608 0.834 0.000 CAS 1UT 12 1UT CAR CAR C 0 1 Y N N 5.013 14.060 -14.026 -3.349 2.009 0.002 CAR 1UT 13 1UT CAQ CAQ C 0 1 Y N N 4.860 14.431 -15.385 -4.726 1.955 0.002 CAQ 1UT 14 1UT CAP CAP C 0 1 Y N N 5.563 13.696 -16.374 -5.386 0.735 0.001 CAP 1UT 15 1UT CAO CAO C 0 1 Y N N 6.424 12.625 -15.992 -4.670 -0.442 -0.000 CAO 1UT 16 1UT CAN CAN C 0 1 Y N N 6.557 12.269 -14.645 -3.277 -0.400 -0.001 CAN 1UT 17 1UT CAL CAL C 0 1 N N N 7.423 11.221 -14.254 -2.472 -1.638 -0.001 CAL 1UT 18 1UT OAM OAM O 0 1 N N N 8.255 10.677 -15.042 -3.000 -2.738 -0.002 OAM 1UT 19 1UT CAK CAK C 0 1 N N N 7.430 10.929 -12.896 -1.066 -1.498 -0.006 CAK 1UT 20 1UT H1 H1 H 0 1 N N N 5.527 11.013 -4.500 5.877 1.882 -1.035 H1 1UT 21 1UT H2 H2 H 0 1 N N N 6.166 12.353 -5.512 5.071 2.265 0.505 H2 1UT 22 1UT H3 H3 H 0 1 N N N 4.538 11.671 -5.848 6.682 1.510 0.508 H3 1UT 23 1UT H4 H4 H 0 1 N N N 6.206 9.011 -4.912 6.147 -1.266 1.032 H4 1UT 24 1UT H5 H5 H 0 1 N N N 5.649 8.414 -6.512 5.418 -1.781 -0.507 H5 1UT 25 1UT H6 H6 H 0 1 N N N 7.391 8.756 -6.238 6.877 -0.762 -0.511 H6 1UT 26 1UT H7 H7 H 0 1 N N N 5.151 12.529 -7.710 3.746 -2.035 0.007 H7 1UT 27 1UT H8 H8 H 0 1 N N N 5.452 13.110 -10.088 1.299 -2.251 0.008 H8 1UT 28 1UT H9 H9 H 0 1 N N N 7.462 8.986 -8.239 3.380 2.231 0.002 H9 1UT 29 1UT H10 H10 H 0 1 N N N 7.657 9.495 -10.650 0.932 2.026 0.002 H10 1UT 30 1UT H11 H11 H 0 1 N N N 4.477 14.595 -13.256 -2.845 2.965 0.003 H11 1UT 31 1UT H12 H12 H 0 1 N N N 4.221 15.257 -15.662 -5.297 2.872 0.002 H12 1UT 32 1UT H13 H13 H 0 1 N N N 5.446 13.948 -17.418 -6.466 0.708 0.002 H13 1UT 33 1UT H14 H14 H 0 1 N N N 6.977 12.085 -16.747 -5.185 -1.392 -0.001 H14 1UT 34 1UT H15 H15 H 0 1 N N N 8.053 10.120 -12.544 -0.432 -2.373 -0.007 H15 1UT 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 1UT CAP CAO DOUB Y N 1 1UT CAP CAQ SING Y N 2 1UT CAO CAN SING Y N 3 1UT CAQ CAR DOUB Y N 4 1UT OAM CAL DOUB N N 5 1UT CAN CAL SING N N 6 1UT CAN CAS DOUB Y N 7 1UT CAL CAK SING N N 8 1UT CAR CAS SING Y N 9 1UT CAS OAT SING N N 10 1UT CAK CAJ DOUB N N 11 1UT OAT CAJ SING N N 12 1UT CAJ CAG SING N N 13 1UT CAG CAF DOUB Y N 14 1UT CAG CAH SING Y N 15 1UT CAF CAE SING Y N 16 1UT CAH CAI DOUB Y N 17 1UT CAE CAD DOUB Y N 18 1UT CAI CAD SING Y N 19 1UT CAD NAB SING N N 20 1UT NAB CAC SING N N 21 1UT NAB CAA SING N N 22 1UT CAA H1 SING N N 23 1UT CAA H2 SING N N 24 1UT CAA H3 SING N N 25 1UT CAC H4 SING N N 26 1UT CAC H5 SING N N 27 1UT CAC H6 SING N N 28 1UT CAI H7 SING N N 29 1UT CAH H8 SING N N 30 1UT CAE H9 SING N N 31 1UT CAF H10 SING N N 32 1UT CAR H11 SING N N 33 1UT CAQ H12 SING N N 34 1UT CAP H13 SING N N 35 1UT CAO H14 SING N N 36 1UT CAK H15 SING N N 37 # 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 1UT SMILES ACDLabs 12.01 "O=C1c3c(OC(=C1)c2ccc(N(C)C)cc2)cccc3" 1UT InChI InChI 1.03 "InChI=1S/C17H15NO2/c1-18(2)13-9-7-12(8-10-13)17-11-15(19)14-5-3-4-6-16(14)20-17/h3-11H,1-2H3" 1UT InChIKey InChI 1.03 PCKPYMMHFFXBPF-UHFFFAOYSA-N 1UT SMILES_CANONICAL CACTVS 3.370 "CN(C)c1ccc(cc1)C2=CC(=O)c3ccccc3O2" 1UT SMILES CACTVS 3.370 "CN(C)c1ccc(cc1)C2=CC(=O)c3ccccc3O2" 1UT SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "CN(C)c1ccc(cc1)C2=CC(=O)c3ccccc3O2" 1UT SMILES "OpenEye OEToolkits" 1.7.6 "CN(C)c1ccc(cc1)C2=CC(=O)c3ccccc3O2" # 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 1UT "SYSTEMATIC NAME" ACDLabs 12.01 "2-[4-(dimethylamino)phenyl]-4H-chromen-4-one" 1UT "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "2-[4-(dimethylamino)phenyl]chromen-4-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 1UT "Create component" 2013-06-12 RCSB 1UT "Initial release" 2013-10-30 RCSB #