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 
# 
