data_3RL
# 
_chem_comp.id                                    3RL 
_chem_comp.name                                  Pterostilbene 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C16 H16 O3" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2014-10-15 
_chem_comp.pdbx_modified_date                    2015-07-31 
_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                        256.296 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     3RL 
_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        4WNS 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  EBI 
# 
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 
3RL CAA C1  C 0 1 N N N 23.220 40.480 62.835 5.487  -1.978 0.008  CAA 3RL 1  
3RL OAM O1  O 0 1 N N N 23.047 40.687 61.427 4.089  -2.270 0.000  OAM 3RL 2  
3RL CAR C2  C 0 1 Y N N 22.275 41.761 61.070 3.237  -1.212 -0.002 CAR 3RL 3  
3RL CAJ C3  C 0 1 Y N N 22.083 42.016 59.716 1.869  -1.425 -0.003 CAJ 3RL 4  
3RL CAL C4  C 0 1 Y N N 21.686 42.605 62.008 3.739  0.082  0.003  CAL 3RL 5  
3RL CAS C5  C 0 1 Y N N 20.912 43.688 61.587 2.875  1.167  0.001  CAS 3RL 6  
3RL OAN O2  O 0 1 N N N 20.313 44.542 62.469 3.373  2.432  0.006  OAN 3RL 7  
3RL CAB C6  C 0 1 N N N 20.527 44.252 63.859 4.795  2.568  0.012  CAB 3RL 8  
3RL CAK C7  C 0 1 Y N N 20.751 43.939 60.229 1.505  0.964  -0.005 CAK 3RL 9  
3RL CAQ C8  C 0 1 Y N N 21.365 43.129 59.287 0.994  -0.336 -0.005 CAQ 3RL 10 
3RL CAE C9  C 0 1 N N N 21.150 43.390 57.931 -0.463 -0.558 -0.006 CAE 3RL 11 
3RL CAD C10 C 0 1 N N N 21.569 42.373 56.871 -1.302 0.491  -0.008 CAD 3RL 12 
3RL CAP C11 C 0 1 Y N N 21.391 42.572 55.506 -2.758 0.269  -0.009 CAP 3RL 13 
3RL CAH C12 C 0 1 Y N N 21.107 43.818 54.958 -3.633 1.360  -0.010 CAH 3RL 14 
3RL CAF C13 C 0 1 Y N N 21.009 43.956 53.572 -4.995 1.147  -0.012 CAF 3RL 15 
3RL CAO C14 C 0 1 Y N N 21.234 42.861 52.736 -5.498 -0.147 -0.012 CAO 3RL 16 
3RL OAC O3  O 0 1 N N N 21.139 42.987 51.378 -6.841 -0.352 -0.008 OAC 3RL 17 
3RL CAG C15 C 0 1 Y N N 21.559 41.629 53.291 -4.633 -1.234 -0.010 CAG 3RL 18 
3RL CAI C16 C 0 1 Y N N 21.678 41.503 54.668 -3.270 -1.031 -0.014 CAI 3RL 19 
3RL HAC H1  H 0 1 N N N 23.853 39.596 63.001 5.742  -1.399 -0.880 HAC 3RL 20 
3RL HAB H2  H 0 1 N N N 23.701 41.364 63.279 5.733  -1.402 0.900  HAB 3RL 21 
3RL HAA H3  H 0 1 N N N 22.238 40.321 63.306 6.053  -2.909 0.009  HAA 3RL 22 
3RL HAM H4  H 0 1 N N N 22.498 41.339 58.985 1.478  -2.432 -0.003 HAM 3RL 23 
3RL HAO H5  H 0 1 N N N 21.828 42.422 63.063 4.807  0.244  0.009  HAO 3RL 24 
3RL HAD H6  H 0 1 N N N 20.003 44.998 64.475 5.059  3.626  0.015  HAD 3RL 25 
3RL HAE H7  H 0 1 N N N 20.138 43.249 64.088 5.202  2.090  0.903  HAE 3RL 26 
3RL HAF H8  H 0 1 N N N 21.604 44.287 64.079 5.210  2.093  -0.877 HAF 3RL 27 
3RL HAN H9  H 0 1 N N N 20.143 44.771 59.906 0.833  1.810  -0.006 HAN 3RL 28 
3RL HAH H10 H 0 1 N N N 20.684 44.317 57.630 -0.856 -1.563 -0.005 HAH 3RL 29 
3RL HAG H11 H 0 1 N N N 22.027 41.452 57.199 -0.909 1.497  -0.008 HAG 3RL 30 
3RL HAK H12 H 0 1 N N N 20.963 44.674 55.601 -3.243 2.366  -0.010 HAK 3RL 31 
3RL HAI H13 H 0 1 N N N 20.758 44.915 53.144 -5.672 1.989  -0.013 HAI 3RL 32 
3RL HAP H14 H 0 1 N N N 20.911 43.883 51.158 -7.228 -0.408 0.877  HAP 3RL 33 
3RL HAJ H15 H 0 1 N N N 21.718 40.772 52.653 -5.029 -2.239 -0.010 HAJ 3RL 34 
3RL HAL H16 H 0 1 N N N 21.997 40.563 55.092 -2.597 -1.877 -0.013 HAL 3RL 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 
3RL OAC CAO SING N N 1  
3RL CAO CAG DOUB Y N 2  
3RL CAO CAF SING Y N 3  
3RL CAG CAI SING Y N 4  
3RL CAF CAH DOUB Y N 5  
3RL CAI CAP DOUB Y N 6  
3RL CAH CAP SING Y N 7  
3RL CAP CAD SING N N 8  
3RL CAD CAE DOUB N E 9  
3RL CAE CAQ SING N N 10 
3RL CAQ CAJ DOUB Y N 11 
3RL CAQ CAK SING Y N 12 
3RL CAJ CAR SING Y N 13 
3RL CAK CAS DOUB Y N 14 
3RL CAR OAM SING N N 15 
3RL CAR CAL DOUB Y N 16 
3RL OAM CAA SING N N 17 
3RL CAS CAL SING Y N 18 
3RL CAS OAN SING N N 19 
3RL OAN CAB SING N N 20 
3RL CAA HAC SING N N 21 
3RL CAA HAB SING N N 22 
3RL CAA HAA SING N N 23 
3RL CAJ HAM SING N N 24 
3RL CAL HAO SING N N 25 
3RL CAB HAD SING N N 26 
3RL CAB HAE SING N N 27 
3RL CAB HAF SING N N 28 
3RL CAK HAN SING N N 29 
3RL CAE HAH SING N N 30 
3RL CAD HAG SING N N 31 
3RL CAH HAK SING N N 32 
3RL CAF HAI SING N N 33 
3RL OAC HAP SING N N 34 
3RL CAG HAJ SING N N 35 
3RL CAI HAL SING N N 36 
# 
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 
3RL SMILES           ACDLabs              12.01 "O(c1cc(cc(OC)c1)\C=C\c2ccc(O)cc2)C"                                                             
3RL InChI            InChI                1.03  "InChI=1S/C16H16O3/c1-18-15-9-13(10-16(11-15)19-2)4-3-12-5-7-14(17)8-6-12/h3-11,17H,1-2H3/b4-3+" 
3RL InChIKey         InChI                1.03  VLEUZFDZJKSGMX-ONEGZZNKSA-N                                                                      
3RL SMILES_CANONICAL CACTVS               3.385 "COc1cc(OC)cc(/C=C/c2ccc(O)cc2)c1"                                                               
3RL SMILES           CACTVS               3.385 "COc1cc(OC)cc(C=Cc2ccc(O)cc2)c1"                                                                 
3RL SMILES_CANONICAL "OpenEye OEToolkits" 1.9.2 "COc1cc(cc(c1)OC)/C=C/c2ccc(cc2)O"                                                               
3RL SMILES           "OpenEye OEToolkits" 1.9.2 "COc1cc(cc(c1)OC)C=Cc2ccc(cc2)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 
3RL "SYSTEMATIC NAME" ACDLabs              12.01 "4-[(E)-2-(3,5-dimethoxyphenyl)ethenyl]phenol" 
3RL "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.9.2 "4-[(E)-2-(3,5-dimethoxyphenyl)ethenyl]phenol" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
3RL "Create component" 2014-10-15 EBI  
3RL "Initial release"  2015-08-05 RCSB 
# 
