data_U01
# 
_chem_comp.id                                    U01 
_chem_comp.name                                  3-[1-(4-BROMO-PHENYL)-2-METHYL-PROPYL]-4-HYDROXY-CHROMEN-2-ONE 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C19 H17 Br O3" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         "PARA-BROMOPHENYL ANALOGUE OF PHEN-PROCOUMON 3-(ALPHA-ETHYLBENZYL)-4-HYDROXYCOUMARIN" 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     1999-07-08 
_chem_comp.pdbx_modified_date                    2008-10-14 
_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                        373.240 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     U01 
_chem_comp.pdbx_model_coordinates_details        ? 
_chem_comp.pdbx_model_coordinates_missing_flag   N 
_chem_comp.pdbx_ideal_coordinates_details        ? 
_chem_comp.pdbx_ideal_coordinates_missing_flag   N 
_chem_comp.pdbx_model_coordinates_db_code        1UPJ 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  PDBJ 
# 
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 
U01 CA   CA   C  0 1 Y N N 9.510  16.727 13.982 0.789  -0.437 -1.619 CA   U01 1  
U01 CA2  CA2  C  0 1 Y N N 8.482  15.797 13.893 0.499  -1.692 -2.176 CA2  U01 2  
U01 CA4  CA4  C  0 1 Y N N 6.953  17.352 14.923 -1.040 -0.778 -3.701 CA4  U01 3  
U01 CA5  CA5  C  0 1 Y N N 7.984  18.284 15.001 -0.799 0.511  -3.200 CA5  U01 4  
U01 CA6  CA6  C  0 1 Y N N 9.261  17.982 14.532 0.166  0.679  -2.103 CA6  U01 5  
U01 CB1  CB1  C  0 1 Y N N 10.678 16.217 11.937 1.056  -0.227 0.818  CB1  U01 6  
U01 CB2  CB2  C  0 1 Y N N 9.696  17.003 11.345 1.122  -1.273 1.720  CB2  U01 7  
U01 CB3  CB3  C  0 1 Y N N 9.463  16.923 9.976  0.451  -1.189 2.925  CB3  U01 8  
U01 CB4  CB4  C  0 1 Y N N 10.204 16.043 9.193  -0.284 -0.058 3.230  CB4  U01 9  
U01 CB5  CB5  C  0 1 Y N N 11.189 15.259 9.790  -0.349 0.987  2.327  CB5  U01 10 
U01 CB6  CB6  C  0 1 Y N N 11.424 15.336 11.162 0.325  0.905  1.124  CB6  U01 11 
U01 CG1  CG1  C  0 1 N N R 10.891 16.337 13.447 1.787  -0.320 -0.496 CG1  U01 12 
U01 CG2  CG2  C  0 1 N N N 11.421 15.028 14.055 2.636  0.937  -0.697 CG2  U01 13 
U01 CG3  CG3  C  0 1 N N N 12.862 14.779 13.596 3.747  0.976  0.353  CG3  U01 14 
U01 CG4  CG4  C  0 1 N N N 11.284 14.987 15.581 3.257  0.914  -2.095 CG4  U01 15 
U01 CD1  CD1  C  0 1 Y N N 5.671  17.634 15.381 -1.949 -0.949 -4.736 CD1  U01 16 
U01 CD2  CD2  C  0 1 Y N N 5.399  18.869 15.953 -2.606 0.142  -5.264 CD2  U01 17 
U01 CD3  CD3  C  0 1 Y N N 6.415  19.816 16.016 -2.369 1.416  -4.770 CD3  U01 18 
U01 CD4  CD4  C  0 1 Y N N 7.695  19.530 15.548 -1.471 1.608  -3.743 CD4  U01 19 
U01 OA2  OA2  O  0 1 N N N 8.730  14.659 13.495 1.060  -2.679 -1.735 OA2  U01 20 
U01 OA3  OA3  O  0 1 Y N N 7.210  16.109 14.359 -0.388 -1.836 -3.173 OA3  U01 21 
U01 OA6  OA6  O  0 1 N N N 10.246 18.936 14.528 0.430  1.902  -1.589 OA6  U01 22 
U01 BR   BR   BR 0 0 N N N 9.867  15.943 7.219  -1.201 0.058  4.879  BR   U01 23 
U01 HB2  HB2  H  0 1 N N N 9.099  17.693 11.964 1.696  -2.156 1.482  HB2  U01 24 
U01 HB3  HB3  H  0 1 N N N 8.690  17.557 9.511  0.502  -2.006 3.630  HB3  U01 25 
U01 HB5  HB5  H  0 1 N N N 11.788 14.570 9.170  -0.924 1.870  2.564  HB5  U01 26 
U01 HB6  HB6  H  0 1 N N N 12.195 14.703 11.631 0.275  1.721  0.419  HB6  U01 27 
U01 HG1  HG1  H  0 1 N N N 11.667 17.090 13.717 2.434  -1.197 -0.492 HG1  U01 28 
U01 HG2  HG2  H  0 1 N N N 10.784 14.194 13.676 2.006  1.820  -0.594 HG2  U01 29 
U01 HG31 1HG3 H  0 0 N N N 13.246 13.829 14.036 4.351  1.872  0.210  HG31 U01 30 
U01 HG32 2HG3 H  0 0 N N N 12.953 14.789 12.484 3.304  0.992  1.349  HG32 U01 31 
U01 HG33 3HG3 H  0 0 N N N 13.527 15.644 13.823 4.376  0.092  0.250  HG33 U01 32 
U01 HG41 1HG4 H  0 0 N N N 11.668 14.037 16.021 3.887  0.031  -2.199 HG41 U01 33 
U01 HG42 2HG4 H  0 0 N N N 11.772 15.872 16.050 2.466  0.886  -2.844 HG42 U01 34 
U01 HG43 3HG4 H  0 0 N N N 10.230 15.175 15.893 3.862  1.810  -2.238 HG43 U01 35 
U01 HD1  HD1  H  0 1 N N N 4.871  16.879 15.290 -2.142 -1.937 -5.128 HD1  U01 36 
U01 HD2  HD2  H  0 1 N N N 4.394  19.093 16.349 -3.312 0.003  -6.069 HD2  U01 37 
U01 HD3  HD3  H  0 1 N N N 6.202  20.810 16.444 -2.891 2.262  -5.192 HD3  U01 38 
U01 HD4  HD4  H  0 1 N N N 8.485  20.296 15.611 -1.288 2.601  -3.360 HD4  U01 39 
U01 HO6  HO6  H  0 1 N N N 10.076 19.792 14.903 -0.115 2.534  -2.077 HO6  U01 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 
U01 CA  CA2  SING Y N 1  
U01 CA  CA6  DOUB Y N 2  
U01 CA  CG1  SING N N 3  
U01 CA2 OA2  DOUB N N 4  
U01 CA2 OA3  SING Y N 5  
U01 CA4 CA5  DOUB Y N 6  
U01 CA4 CD1  SING Y N 7  
U01 CA4 OA3  SING Y N 8  
U01 CA5 CA6  SING Y N 9  
U01 CA5 CD4  SING Y N 10 
U01 CA6 OA6  SING N N 11 
U01 CB1 CB2  DOUB Y N 12 
U01 CB1 CB6  SING Y N 13 
U01 CB1 CG1  SING N N 14 
U01 CB2 CB3  SING Y N 15 
U01 CB2 HB2  SING N N 16 
U01 CB3 CB4  DOUB Y N 17 
U01 CB3 HB3  SING N N 18 
U01 CB4 CB5  SING Y N 19 
U01 CB4 BR   SING N N 20 
U01 CB5 CB6  DOUB Y N 21 
U01 CB5 HB5  SING N N 22 
U01 CB6 HB6  SING N N 23 
U01 CG1 CG2  SING N N 24 
U01 CG1 HG1  SING N N 25 
U01 CG2 CG3  SING N N 26 
U01 CG2 CG4  SING N N 27 
U01 CG2 HG2  SING N N 28 
U01 CG3 HG31 SING N N 29 
U01 CG3 HG32 SING N N 30 
U01 CG3 HG33 SING N N 31 
U01 CG4 HG41 SING N N 32 
U01 CG4 HG42 SING N N 33 
U01 CG4 HG43 SING N N 34 
U01 CD1 CD2  DOUB Y N 35 
U01 CD1 HD1  SING N N 36 
U01 CD2 CD3  SING Y N 37 
U01 CD2 HD2  SING N N 38 
U01 CD3 CD4  DOUB Y N 39 
U01 CD3 HD3  SING N N 40 
U01 CD4 HD4  SING N N 41 
U01 OA6 HO6  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 
U01 SMILES           ACDLabs              10.04 Brc1ccc(cc1)C(C2=C(O)c3c(OC2=O)cccc3)C(C)C                                                                             
U01 InChI            InChI                1.02b InChI=1/C19H17BrO3/c1-11(2)16(12-7-9-13(20)10-8-12)17-18(21)14-5-3-4-6-15(14)23-19(17)22/h3-11,16,21H,1-2H3/t16-/m0/s1 
U01 InChIKey         InChI                1.02b KGDWLSFLMSFPSU-INIZCTEOBV                                                                                              
U01 SMILES_CANONICAL CACTVS               3.341 CC(C)[C@@H](c1ccc(Br)cc1)C2=C(O)c3ccccc3OC2=O                                                                          
U01 SMILES           CACTVS               3.341 CC(C)[CH](c1ccc(Br)cc1)C2=C(O)c3ccccc3OC2=O                                                                            
U01 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 CC(C)[C@@H](c1ccc(cc1)Br)C2=C(c3ccccc3OC2=O)O                                                                          
U01 SMILES           "OpenEye OEToolkits" 1.5.0 CC(C)C(c1ccc(cc1)Br)C2=C(c3ccccc3OC2=O)O                                                                               
# 
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 
U01 "SYSTEMATIC NAME" ACDLabs              10.04 3-[(1S)-1-(4-bromophenyl)-2-methylpropyl]-4-hydroxy-2H-chromen-2-one 
U01 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 3-[(1S)-1-(4-bromophenyl)-2-methyl-propyl]-4-hydroxy-chromen-2-one   
# 
