data_PIT
# 
_chem_comp.id                                    PIT 
_chem_comp.name                                  PICEATANNOL 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C14 H12 O4" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         4-[(E)-2-(3,5-DIHYDROXYPHENYL)ETHENYL]BENZENE-1,2-DIOL 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2007-07-05 
_chem_comp.pdbx_modified_date                    2008-10-14 
_chem_comp.pdbx_ambiguous_flag                   ? 
_chem_comp.pdbx_release_status                   REL 
_chem_comp.pdbx_replaced_by                      ? 
_chem_comp.pdbx_replaces                         ? 
_chem_comp.formula_weight                        244.243 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     PIT 
_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        ? 
_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 
PIT C1  C1  C 0 1 Y N N -2.989  27.935 10.377 3.789  -1.319 0.021  C1  PIT 1  
PIT C2  C2  C 0 1 Y N N -1.998  27.465 9.520  4.725  -0.294 0.026  C2  PIT 2  
PIT C3  C3  C 0 1 Y N N -2.274  26.408 8.663  4.311  1.030  0.024  C3  PIT 3  
PIT C4  C4  C 0 1 Y N N -3.534  25.816 8.665  2.961  1.336  0.016  C4  PIT 4  
PIT C5  C5  C 0 1 Y N N -4.534  26.284 9.522  2.015  0.308  0.011  C5  PIT 5  
PIT C6  C6  C 0 1 Y N N -4.265  27.356 10.384 2.436  -1.023 0.014  C6  PIT 6  
PIT C7  C7  C 0 1 N N N -5.870  25.629 9.489  0.576  0.628  0.003  C7  PIT 7  
PIT C8  C8  C 0 1 N N N -6.024  24.615 8.631  -0.332 -0.361 -0.002 C8  PIT 8  
PIT C9  C9  C 0 1 Y N N -7.245  23.796 8.400  -1.770 -0.041 -0.010 C9  PIT 9  
PIT C10 C10 C 0 1 Y N N -8.443  24.007 9.088  -2.717 -1.069 -0.015 C10 PIT 10 
PIT C11 C11 C 0 1 Y N N -9.544  23.193 8.804  -4.065 -0.764 -0.022 C11 PIT 11 
PIT C12 C12 C 0 1 Y N N -9.464  22.174 7.851  -4.477 0.567  -0.025 C12 PIT 12 
PIT C13 C13 C 0 1 Y N N -8.274  21.957 7.161  -3.538 1.588  -0.020 C13 PIT 13 
PIT C14 C14 C 0 1 Y N N -7.174  22.773 7.444  -2.192 1.291  -0.006 C14 PIT 14 
PIT O1  O1  O 0 1 N N N -10.535 21.382 7.576  -5.803 0.866  -0.032 O1  PIT 15 
PIT O2  O2  O 0 1 N N N -1.298  25.955 7.838  5.233  2.029  0.030  O2  PIT 16 
PIT O3  O3  O 0 1 N N N -2.674  28.969 11.199 4.201  -2.614 0.018  O3  PIT 17 
PIT OAD OAD O 0 1 N N N -10.702 23.407 9.471  -4.988 -1.762 -0.028 OAD PIT 18 
PIT H3  H3  H 0 1 N N N -2.600  28.653 12.092 4.326  -2.985 -0.866 H3  PIT 19 
PIT H6  H6  H 0 1 N N N -5.032  27.731 11.046 1.708  -1.821 0.009  H6  PIT 20 
PIT H2  H2  H 0 1 N N N -1.019  27.920 9.522  5.779  -0.529 0.032  H2  PIT 21 
PIT HA  HA  H 0 1 N N N -1.648  25.849 6.961  5.505  2.318  -0.852 HA  PIT 22 
PIT H4  H4  H 0 1 N N N -3.740  24.990 8.000  2.640  2.367  0.015  H4  PIT 23 
PIT H7  H7  H 0 1 N N N -6.677  25.957 10.128 0.252  1.659  0.002  H7  PIT 24 
PIT H8  H8  H 0 1 N N N -5.160  24.360 8.035  -0.008 -1.391 -0.001 H8  PIT 25 
PIT H10 H10 H 0 1 N N N -8.518  24.789 9.829  -2.396 -2.101 -0.014 H10 PIT 26 
PIT H14 H14 H 0 1 N N N -6.247  22.611 6.913  -1.463 2.089  0.003  H14 PIT 27 
PIT H13 H13 H 0 1 N N N -8.202  21.173 6.421  -3.862 2.619  -0.022 H13 PIT 28 
PIT H1  H1  H 0 1 N N N -11.007 21.197 8.379  -6.192 0.952  0.849  H1  PIT 29 
PIT HAD HAD H 0 1 N N N -10.526 23.457 10.403 -5.260 -2.051 0.854  HAD PIT 30 
# 
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 
PIT C1  C6  SING Y N 1  
PIT C1  C2  DOUB Y N 2  
PIT C1  O3  SING N N 3  
PIT C2  C3  SING Y N 4  
PIT C2  H2  SING N N 5  
PIT C3  O2  SING N N 6  
PIT C3  C4  DOUB Y N 7  
PIT C4  C5  SING Y N 8  
PIT C4  H4  SING N N 9  
PIT C5  C7  SING N N 10 
PIT C5  C6  DOUB Y N 11 
PIT C6  H6  SING N N 12 
PIT C7  C8  DOUB N E 13 
PIT C7  H7  SING N N 14 
PIT C8  C9  SING N N 15 
PIT C8  H8  SING N N 16 
PIT C9  C10 SING Y N 17 
PIT C9  C14 DOUB Y N 18 
PIT C10 C11 DOUB Y N 19 
PIT C10 H10 SING N N 20 
PIT C11 OAD SING N N 21 
PIT C11 C12 SING Y N 22 
PIT C12 O1  SING N N 23 
PIT C12 C13 DOUB Y N 24 
PIT C13 H13 SING N N 25 
PIT C13 C14 SING Y N 26 
PIT C14 H14 SING N N 27 
PIT O1  H1  SING N N 28 
PIT O2  HA  SING N N 29 
PIT O3  H3  SING N N 30 
PIT OAD HAD SING N N 31 
# 
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 
PIT SMILES           ACDLabs              10.04 Oc2ccc(\C=C\c1cc(O)cc(O)c1)cc2O                                                       
PIT InChI            InChI                1.02b InChI=1/C14H12O4/c15-11-5-10(6-12(16)8-11)2-1-9-3-4-13(17)14(18)7-9/h1-8,15-18H/b2-1+ 
PIT InChIKey         InChI                1.02b CDRPUGZCRXZLFL-OWOJBTEDBC                                                             
PIT SMILES_CANONICAL CACTVS               3.341 Oc1cc(O)cc(\C=C\c2ccc(O)c(O)c2)c1                                                     
PIT SMILES           CACTVS               3.341 Oc1cc(O)cc(C=Cc2ccc(O)c(O)c2)c1                                                       
PIT SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 c1cc(c(cc1\C=C\c2cc(cc(c2)O)O)O)O                                                     
PIT SMILES           "OpenEye OEToolkits" 1.5.0 c1cc(c(cc1C=Cc2cc(cc(c2)O)O)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 
PIT "SYSTEMATIC NAME" ACDLabs              10.04 4-[(E)-2-(3,5-dihydroxyphenyl)ethenyl]benzene-1,2-diol 
PIT "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 5-[(E)-2-(3,4-dihydroxyphenyl)ethenyl]benzene-1,3-diol 
# 
