data_5VK
# 
_chem_comp.id                                    5VK 
_chem_comp.name                                  "ethyl 3-[4-(2-hydroxyphenyl)-3-oxidanyl-phenyl]propanoate" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C17 H18 O4" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2015-12-09 
_chem_comp.pdbx_modified_date                    2016-04-22 
_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                        286.322 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     5VK 
_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        5F6U 
_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 
5VK CAA C1  C 0 1 N N N -12.095 11.000 -25.889 7.758  1.317  -0.853 CAA 5VK 1  
5VK CAL C2  C 0 1 N N N -13.596 11.007 -25.871 6.842  0.286  -0.190 CAL 5VK 2  
5VK OAO O1  O 0 1 N N N -14.039 11.467 -24.580 5.456  0.677  -0.380 OAO 5VK 3  
5VK CAP C3  C 0 1 N N N -14.173 10.468 -23.599 4.519  -0.128 0.144  CAP 5VK 4  
5VK OAB O2  O 0 1 N N N -13.923 9.312  -23.859 4.845  -1.126 0.743  OAB 5VK 5  
5VK CAM C4  C 0 1 N N N -14.293 10.912 -22.095 3.059  0.213  -0.013 CAM 5VK 6  
5VK CAN C5  C 0 1 N N N -12.957 10.740 -21.373 2.208  -0.859 0.672  CAN 5VK 7  
5VK CAQ C6  C 0 1 Y N N -11.810 11.666 -21.968 0.749  -0.518 0.515  CAQ 5VK 8  
5VK CAK C7  C 0 1 Y N N -11.977 13.033 -22.026 0.047  -0.988 -0.580 CAK 5VK 9  
5VK CAS C8  C 0 1 Y N N -10.953 13.857 -22.548 -1.295 -0.677 -0.729 CAS 5VK 10 
5VK OAD O3  O 0 1 N N N -11.154 15.256 -22.596 -1.986 -1.138 -1.804 OAD 5VK 11 
5VK CAI C9  C 0 1 Y N N -10.610 11.093 -22.446 0.117  0.258  1.469  CAI 5VK 12 
5VK CAJ C10 C 0 1 Y N N -9.620  11.889 -22.960 -1.220 0.575  1.333  CAJ 5VK 13 
5VK CAU C11 C 0 1 Y N N -9.774  13.286 -23.034 -1.936 0.112  0.232  CAU 5VK 14 
5VK CAT C12 C 0 1 Y N N -8.615  14.072 -23.577 -3.372 0.449  0.081  CAT 5VK 15 
5VK CAH C13 C 0 1 Y N N -7.393  13.507 -23.388 -3.763 1.773  -0.109 CAH 5VK 16 
5VK CAF C14 C 0 1 Y N N -6.226  14.162 -23.842 -5.101 2.082  -0.250 CAF 5VK 17 
5VK CAE C15 C 0 1 Y N N -6.300  15.393 -24.475 -6.056 1.082  -0.203 CAE 5VK 18 
5VK CAG C16 C 0 1 Y N N -7.509  15.967 -24.667 -5.679 -0.234 -0.014 CAG 5VK 19 
5VK CAR C17 C 0 1 Y N N -8.686  15.318 -24.217 -4.339 -0.560 0.123  CAR 5VK 20 
5VK OAC O4  O 0 1 N N N -9.905  15.973 -24.443 -3.967 -1.853 0.308  OAC 5VK 21 
5VK H1  H1  H 0 1 N N N -11.741 10.650 -26.870 7.537  1.367  -1.919 H1  5VK 22 
5VK H2  H2  H 0 1 N N N -11.721 12.018 -25.706 7.590  2.295  -0.401 H2  5VK 23 
5VK H3  H3  H 0 1 N N N -11.722 10.326 -25.104 8.798  1.024  -0.710 H3  5VK 24 
5VK H4  H4  H 0 1 N N N -13.973 11.682 -26.654 7.009  -0.692 -0.642 H4  5VK 25 
5VK H5  H5  H 0 1 N N N -13.973 9.990  -26.051 7.062  0.236  0.876  H5  5VK 26 
5VK H6  H6  H 0 1 N N N -14.592 11.970 -22.053 2.861  1.181  0.445  H6  5VK 27 
5VK H7  H7  H 0 1 N N N -15.055 10.295 -21.596 2.808  0.254  -1.073 H7  5VK 28 
5VK H8  H8  H 0 1 N N N -13.097 10.992 -20.311 2.407  -1.828 0.213  H8  5VK 29 
5VK H9  H9  H 0 1 N N N -12.642 9.690  -21.462 2.460  -0.900 1.732  H9  5VK 30 
5VK H10 H10 H 0 1 N N N -12.895 13.477 -21.671 0.545  -1.596 -1.320 H10 5VK 31 
5VK H11 H11 H 0 1 N N N -12.003 15.467 -22.226 -2.404 -1.999 -1.663 H11 5VK 32 
5VK H12 H12 H 0 1 N N N -10.472 10.023 -22.406 0.671  0.618  2.324  H12 5VK 33 
5VK H13 H13 H 0 1 N N N -8.706  11.436 -23.314 -1.711 1.181  2.080  H13 5VK 34 
5VK H14 H14 H 0 1 N N N -7.314  12.553 -22.888 -3.020 2.556  -0.146 H14 5VK 35 
5VK H15 H15 H 0 1 N N N -5.263  13.697 -23.694 -5.403 3.108  -0.397 H15 5VK 36 
5VK H16 H16 H 0 1 N N N -5.401  15.888 -24.811 -7.101 1.331  -0.313 H16 5VK 37 
5VK H17 H17 H 0 1 N N N -7.578  16.923 -25.165 -6.429 -1.011 0.023  H17 5VK 38 
5VK H18 H18 H 0 1 N N N -10.617 15.445 -24.100 -3.795 -2.335 -0.513 H18 5VK 39 
# 
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 
5VK CAA CAL SING N N 1  
5VK CAL OAO SING N N 2  
5VK CAG CAE DOUB Y N 3  
5VK CAG CAR SING Y N 4  
5VK OAO CAP SING N N 5  
5VK CAE CAF SING Y N 6  
5VK OAC CAR SING N N 7  
5VK CAR CAT DOUB Y N 8  
5VK OAB CAP DOUB N N 9  
5VK CAF CAH DOUB Y N 10 
5VK CAP CAM SING N N 11 
5VK CAT CAH SING Y N 12 
5VK CAT CAU SING N N 13 
5VK CAU CAJ DOUB Y N 14 
5VK CAU CAS SING Y N 15 
5VK CAJ CAI SING Y N 16 
5VK OAD CAS SING N N 17 
5VK CAS CAK DOUB Y N 18 
5VK CAI CAQ DOUB Y N 19 
5VK CAM CAN SING N N 20 
5VK CAK CAQ SING Y N 21 
5VK CAQ CAN SING N N 22 
5VK CAA H1  SING N N 23 
5VK CAA H2  SING N N 24 
5VK CAA H3  SING N N 25 
5VK CAL H4  SING N N 26 
5VK CAL H5  SING N N 27 
5VK CAM H6  SING N N 28 
5VK CAM H7  SING N N 29 
5VK CAN H8  SING N N 30 
5VK CAN H9  SING N N 31 
5VK CAK H10 SING N N 32 
5VK OAD H11 SING N N 33 
5VK CAI H12 SING N N 34 
5VK CAJ H13 SING N N 35 
5VK CAH H14 SING N N 36 
5VK CAF H15 SING N N 37 
5VK CAE H16 SING N N 38 
5VK CAG H17 SING N N 39 
5VK OAC H18 SING N N 40 
# 
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 
5VK InChI            InChI                1.03  "InChI=1S/C17H18O4/c1-2-21-17(20)10-8-12-7-9-14(16(19)11-12)13-5-3-4-6-15(13)18/h3-7,9,11,18-19H,2,8,10H2,1H3" 
5VK InChIKey         InChI                1.03  NLRSDRXKCXNRRG-UHFFFAOYSA-N                                                                                    
5VK SMILES_CANONICAL CACTVS               3.385 "CCOC(=O)CCc1ccc(c(O)c1)c2ccccc2O"                                                                             
5VK SMILES           CACTVS               3.385 "CCOC(=O)CCc1ccc(c(O)c1)c2ccccc2O"                                                                             
5VK SMILES_CANONICAL "OpenEye OEToolkits" 2.0.4 "CCOC(=O)CCc1ccc(c(c1)O)c2ccccc2O"                                                                             
5VK SMILES           "OpenEye OEToolkits" 2.0.4 "CCOC(=O)CCc1ccc(c(c1)O)c2ccccc2O"                                                                             
# 
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 
5VK "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.4 "ethyl 3-[4-(2-hydroxyphenyl)-3-oxidanyl-phenyl]propanoate" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
5VK "Create component" 2015-12-09 RCSB 
5VK "Initial release"  2016-04-27 RCSB 
# 
