data_C00
# 
_chem_comp.id                                    C00 
_chem_comp.name                                  2-(4-hydroxybiphenyl-3-yl)-4-methyl-1H-isoindole-1,3(2H)-dione 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C21 H15 N O3" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2008-01-17 
_chem_comp.pdbx_modified_date                    2009-01-16 
_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                        329.349 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     C00 
_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        3BYX 
_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 
C00 C1   C1   C 0 1 Y N N -32.174 38.260 -10.049 -5.347 1.306  -0.155 C1   C00 1  
C00 C2   C2   C 0 1 Y N N -31.739 39.470 -9.522  -5.278 1.155  1.217  C2   C00 2  
C00 C6   C6   C 0 1 Y N N -29.709 38.454 -8.818  -3.047 0.300  1.025  C6   C00 3  
C00 C8   C8   C 0 1 Y N N -30.143 37.231 -9.331  -3.117 0.454  -0.375 C8   C00 4  
C00 C13  C13  C 0 1 N N N -31.899 35.825 -10.522 -4.353 1.126  -2.451 C13  C00 5  
C00 C15  C15  C 0 1 N N N -29.013 36.325 -9.020  -1.815 -0.008 -0.899 C15  C00 6  
C00 C26  C26  C 0 1 Y N N -26.854 36.473 -7.966  0.255  -0.900 0.016  C26  C00 7  
C00 C28  C28  C 0 1 Y N N -25.846 37.265 -7.375  1.334  -0.035 0.059  C28  C00 8  
C00 C30  C30  C 0 1 Y N N -24.605 36.764 -6.967  2.630  -0.535 -0.056 C30  C00 9  
C00 C32  C32  C 0 1 Y N N -24.345 35.426 -7.145  2.835  -1.905 -0.212 C32  C00 10 
C00 C34  C34  C 0 1 Y N N -25.294 34.616 -7.725  1.756  -2.765 -0.254 C34  C00 11 
C00 C36  C36  C 0 1 Y N N -26.509 35.122 -8.124  0.466  -2.269 -0.140 C36  C00 12 
C00 C41  C41  C 0 1 Y N N -21.148 37.944 -5.974  6.161  0.755  -0.084 C41  C00 13 
C00 O23  O23  O 0 1 N N N -27.772 39.211 -7.699  -1.264 -0.524 2.402  O23  C00 14 
C00 C21  C21  C 0 1 N N N -28.440 38.259 -8.264  -1.704 -0.252 1.304  C21  C00 15 
C00 C4   C4   C 0 1 Y N N -30.498 39.588 -8.915  -4.131 0.652  1.812  C4   C00 16 
C00 N19  N19  N 0 1 N N N -28.039 36.983 -8.375  -1.051 -0.401 0.137  N19  C00 17 
C00 O17  O17  O 0 1 N N N -29.021 35.080 -9.336  -1.488 -0.030 -2.068 O17  C00 18 
C00 C10  C10  C 0 1 Y N N -31.386 37.122 -9.951  -4.270 0.958  -0.956 C10  C00 19 
C00 O39  O39  O 0 1 N N N -27.355 34.208 -8.681  -0.594 -3.120 -0.181 O39  C00 20 
C00 C45  C45  C 0 1 Y N N -23.522 37.564 -6.319  3.789  0.389  -0.012 C45  C00 21 
C00 C46  C46  C 0 1 Y N N -22.185 37.236 -6.578  5.086  -0.109 -0.126 C46  C00 22 
C00 C44  C44  C 0 1 Y N N -23.817 38.596 -5.423  3.586  1.759  0.144  C44  C00 23 
C00 C43  C43  C 0 1 Y N N -22.778 39.307 -4.819  4.668  2.615  0.184  C43  C00 24 
C00 C42  C42  C 0 1 Y N N -21.448 38.983 -5.094  5.953  2.114  0.070  C42  C00 25 
C00 H1   H1   H 0 1 N N N -33.135 38.205 -10.540 -6.247 1.695  -0.607 H1   C00 26 
C00 H2   H2   H 0 1 N N N -32.381 40.336 -9.587  -6.124 1.430  1.830  H2   C00 27 
C00 H13  H13  H 0 1 N N N -32.024 35.927 -11.610 -4.000 2.120  -2.725 H13  C00 28 
C00 H13A H13A H 0 0 N N N -31.179 35.021 -10.309 -3.731 0.373  -2.936 H13A C00 29 
C00 H13B H13B H 0 0 N N N -32.868 35.581 -10.063 -5.387 1.006  -2.773 H13B C00 30 
C00 H28  H28  H 0 1 N N N -26.044 38.317 -7.230  1.172  1.026  0.179  H28  C00 31 
C00 H32  H32  H 0 1 N N N -23.399 35.012 -6.830  3.838  -2.293 -0.301 H32  C00 32 
C00 H34  H34  H 0 1 N N N -25.082 33.567 -7.869  1.917  -3.826 -0.375 H34  C00 33 
C00 H41  H41  H 0 1 N N N -20.120 37.690 -6.186  7.166  0.370  -0.168 H41  C00 34 
C00 H4   H4   H 0 1 N N N -30.156 40.537 -8.529  -4.083 0.536  2.885  H4   C00 35 
C00 HO39 HO39 H 0 0 N N N -27.552 34.462 -9.575  -0.941 -3.272 -1.071 HO39 C00 36 
C00 H46  H46  H 0 1 N N N -21.955 36.425 -7.253  5.249  -1.170 -0.247 H46  C00 37 
C00 H44  H44  H 0 1 N N N -24.844 38.842 -5.199  2.583  2.151  0.232  H44  C00 38 
C00 H43  H43  H 0 1 N N N -23.004 40.112 -4.135  4.512  3.676  0.304  H43  C00 39 
C00 H42  H42  H 0 1 N N N -20.650 39.538 -4.624  6.797  2.787  0.102  H42  C00 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 
C00 C1  C2   DOUB Y N 1  
C00 C1  C10  SING Y N 2  
C00 C2  C4   SING N N 3  
C00 C6  C8   SING Y N 4  
C00 C6  C21  SING N N 5  
C00 C6  C4   DOUB Y N 6  
C00 C8  C15  SING N N 7  
C00 C8  C10  DOUB Y N 8  
C00 C13 C10  SING N N 9  
C00 C15 N19  SING Y N 10 
C00 C15 O17  DOUB N N 11 
C00 C26 C28  DOUB N N 12 
C00 C26 C36  SING N N 13 
C00 C26 N19  SING N N 14 
C00 C28 C30  SING N N 15 
C00 C30 C32  DOUB N N 16 
C00 C30 C45  SING Y N 17 
C00 C32 C34  SING Y N 18 
C00 C34 C36  DOUB N N 19 
C00 C36 O39  SING Y N 20 
C00 C41 C46  DOUB N N 21 
C00 C41 C42  SING Y N 22 
C00 O23 C21  DOUB N N 23 
C00 C21 N19  SING Y N 24 
C00 C45 C46  SING N N 25 
C00 C45 C44  DOUB Y N 26 
C00 C44 C43  SING N N 27 
C00 C43 C42  DOUB N N 28 
C00 C1  H1   SING Y N 29 
C00 C2  H2   SING Y N 30 
C00 C13 H13  SING N N 31 
C00 C13 H13A SING N N 32 
C00 C13 H13B SING N N 33 
C00 C28 H28  SING N N 34 
C00 C32 H32  SING N N 35 
C00 C34 H34  SING Y N 36 
C00 C41 H41  SING Y N 37 
C00 C4  H4   SING N N 38 
C00 O39 HO39 SING Y N 39 
C00 C46 H46  SING N N 40 
C00 C44 H44  SING Y N 41 
C00 C43 H43  SING N N 42 
C00 C42 H42  SING N N 43 
# 
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 
C00 SMILES           ACDLabs              10.04 O=C2c1cccc(c1C(=O)N2c4cc(c3ccccc3)ccc4O)C                                                                      
C00 InChI            InChI                1.02b InChI=1/C21H15NO3/c1-13-6-5-9-16-19(13)21(25)22(20(16)24)17-12-15(10-11-18(17)23)14-7-3-2-4-8-14/h2-12,23H,1H3 
C00 InChIKey         InChI                1.02b ROMNEYAQUBNRLR-UHFFFAOYAI                                                                                      
C00 SMILES_CANONICAL CACTVS               3.341 Cc1cccc2C(=O)N(C(=O)c12)c3cc(ccc3O)c4ccccc4                                                                    
C00 SMILES           CACTVS               3.341 Cc1cccc2C(=O)N(C(=O)c12)c3cc(ccc3O)c4ccccc4                                                                    
C00 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 Cc1cccc2c1C(=O)N(C2=O)c3cc(ccc3O)c4ccccc4                                                                      
C00 SMILES           "OpenEye OEToolkits" 1.5.0 Cc1cccc2c1C(=O)N(C2=O)c3cc(ccc3O)c4ccccc4                                                                      
# 
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 
C00 "SYSTEMATIC NAME" ACDLabs              10.04 2-(4-hydroxybiphenyl-3-yl)-4-methyl-1H-isoindole-1,3(2H)-dione 
C00 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 2-(2-hydroxy-5-phenyl-phenyl)-4-methyl-isoindole-1,3-dione     
# 
