data_OST
# 
_chem_comp.id                                    OST 
_chem_comp.name                                  "METHYL (2Z)-3-METHOXY-2-{2-[(E)-2-PHENYLVINYL]PHENYL}ACRYLATE" 
_chem_comp.type                                  NON-POLYMER 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C19 H18 O3" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2005-08-04 
_chem_comp.pdbx_modified_date                    2011-06-04 
_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                        294.344 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     OST 
_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        ? 
_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 
OST C5  C5  C 0 1 N N N 66.093 59.322 167.839 0.698  2.472  3.027  C5  OST 1  
OST O1  O1  O 0 1 N N N 66.933 58.696 168.854 1.108  1.471  2.058  O1  OST 2  
OST C1  C1  C 0 1 N N N 68.055 59.337 169.110 1.489  1.847  0.820  C1  OST 3  
OST O3  O3  O 0 1 N N N 68.289 60.380 168.485 1.490  3.024  0.515  O3  OST 4  
OST C2  C2  C 0 1 N N N 68.915 58.715 170.114 1.904  0.836  -0.158 C2  OST 5  
OST C3  C3  C 0 1 N N N 70.021 59.424 170.352 2.288  1.214  -1.405 C3  OST 6  
OST O2  O2  O 0 1 N N N 70.860 58.996 171.217 2.668  0.286  -2.303 O2  OST 7  
OST C4  C4  C 0 1 N N N 71.961 59.884 171.320 3.079  0.691  -3.636 C4  OST 8  
OST C6  C6  C 0 1 Y N N 68.563 57.382 170.773 1.904  -0.597 0.213  C6  OST 9  
OST C11 C11 C 0 1 Y N N 67.869 57.364 172.053 3.104  -1.254 0.471  C11 OST 10 
OST C7  C7  C 0 1 Y N N 68.770 56.073 170.140 0.689  -1.303 0.314  C7  OST 11 
OST C8  C8  C 0 1 Y N N 68.499 54.851 170.867 0.706  -2.656 0.660  C8  OST 12 
OST C9  C9  C 0 1 Y N N 67.856 54.888 172.135 1.905  -3.288 0.911  C9  OST 13 
OST C10 C10 C 0 1 Y N N 67.553 56.141 172.735 3.099  -2.591 0.817  C10 OST 14 
OST C12 C12 C 0 1 N N N 69.422 56.010 168.816 -0.587 -0.623 0.045  C12 OST 15 
OST C13 C13 C 0 1 N N N 69.604 54.830 168.164 -1.743 -1.304 0.132  C13 OST 16 
OST C14 C14 C 0 1 Y N N 70.306 54.714 166.875 -3.021 -0.623 -0.138 C14 OST 17 
OST C15 C15 C 0 1 Y N N 70.727 55.878 166.129 -4.225 -1.327 -0.048 C15 OST 18 
OST C16 C16 C 0 1 Y N N 71.321 55.731 164.834 -5.418 -0.683 -0.302 C16 OST 19 
OST C19 C19 C 0 1 Y N N 70.523 53.412 166.323 -3.037 0.733  -0.479 C19 OST 20 
OST C18 C18 C 0 1 Y N N 71.119 53.263 165.031 -4.237 1.362  -0.735 C18 OST 21 
OST C17 C17 C 0 1 Y N N 71.527 54.422 164.289 -5.425 0.658  -0.644 C17 OST 22 
OST H51 1H5 H 0 1 N N N 65.143 58.779 167.622 0.427  1.983  3.962  H51 OST 23 
OST H52 2H5 H 0 1 N N N 65.879 60.381 168.112 1.520  3.165  3.204  H52 OST 24 
OST H53 3H5 H 0 1 N N N 66.672 59.478 166.899 -0.162 3.020  2.641  H53 OST 25 
OST H3  H3  H 0 1 N N N 70.243 60.370 169.830 2.288  2.260  -1.676 H3  OST 26 
OST H41 1H4 H 0 1 N N N 72.692 59.510 172.074 3.939  1.356  -3.565 H41 OST 27 
OST H42 2H4 H 0 1 N N N 72.441 60.066 170.330 3.349  -0.192 -4.216 H42 OST 28 
OST H43 3H4 H 0 1 N N N 71.633 60.927 171.539 2.257  1.211  -4.127 H43 OST 29 
OST H11 H11 H 0 1 N N N 67.570 58.315 172.525 4.039  -0.719 0.400  H11 OST 30 
OST H8  H8  H 0 1 N N N 68.788 53.873 170.446 -0.221 -3.206 0.735  H8  OST 31 
OST H9  H9  H 0 1 N N N 67.593 53.949 172.650 1.915  -4.333 1.182  H9  OST 32 
OST H10 H10 H 0 1 N N N 67.073 56.164 173.728 4.032  -3.096 1.016  H10 OST 33 
OST H12 H12 H 0 1 N N N 69.796 56.899 168.281 -0.596 0.423  -0.223 H12 OST 34 
OST H13 H13 H 0 1 N N N 69.177 53.957 168.686 -1.734 -2.350 0.399  H13 OST 35 
OST H15 H15 H 0 1 N N N 70.593 56.887 166.551 -4.221 -2.374 0.218  H15 OST 36 
OST H16 H16 H 0 1 N N N 71.618 56.623 164.258 -6.349 -1.226 -0.234 H16 OST 37 
OST H19 H19 H 0 1 N N N 70.228 52.517 166.897 -2.111 1.284  -0.550 H19 OST 38 
OST H18 H18 H 0 1 N N N 71.263 52.255 164.607 -4.250 2.408  -1.004 H18 OST 39 
OST H17 H17 H 0 1 N N N 71.999 54.306 163.299 -6.362 1.157  -0.842 H17 OST 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 
OST C5  O1  SING N N 1  
OST C5  H51 SING N N 2  
OST C5  H52 SING N N 3  
OST C5  H53 SING N N 4  
OST O1  C1  SING N N 5  
OST C1  O3  DOUB N N 6  
OST C1  C2  SING N N 7  
OST C2  C3  DOUB N E 8  
OST C2  C6  SING N N 9  
OST C3  O2  SING N N 10 
OST C3  H3  SING N N 11 
OST O2  C4  SING N N 12 
OST C4  H41 SING N N 13 
OST C4  H42 SING N N 14 
OST C4  H43 SING N N 15 
OST C6  C11 SING Y N 16 
OST C6  C7  DOUB Y N 17 
OST C11 C10 DOUB Y N 18 
OST C11 H11 SING N N 19 
OST C7  C8  SING Y N 20 
OST C7  C12 SING N N 21 
OST C8  C9  DOUB Y N 22 
OST C8  H8  SING N N 23 
OST C9  C10 SING Y N 24 
OST C9  H9  SING N N 25 
OST C10 H10 SING N N 26 
OST C12 C13 DOUB N E 27 
OST C12 H12 SING N N 28 
OST C13 C14 SING N N 29 
OST C13 H13 SING N N 30 
OST C14 C15 SING Y N 31 
OST C14 C19 DOUB Y N 32 
OST C15 C16 DOUB Y N 33 
OST C15 H15 SING N N 34 
OST C16 C17 SING Y N 35 
OST C16 H16 SING N N 36 
OST C19 C18 SING Y N 37 
OST C19 H19 SING N N 38 
OST C18 C17 DOUB Y N 39 
OST C18 H18 SING N N 40 
OST C17 H17 SING N N 41 
# 
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 
OST SMILES           ACDLabs              10.04 "O=C(OC)\C(=C\OC)c2ccccc2\C=C\c1ccccc1"                                                                         
OST SMILES_CANONICAL CACTVS               3.341 "CO/C=C(/C(=O)OC)c1ccccc1\C=C\c2ccccc2"                                                                         
OST SMILES           CACTVS               3.341 "COC=C(C(=O)OC)c1ccccc1C=Cc2ccccc2"                                                                             
OST SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "CO\C=C(/c1ccccc1\C=C\c2ccccc2)\C(=O)OC"                                                                        
OST SMILES           "OpenEye OEToolkits" 1.5.0 "COC=C(c1ccccc1C=Cc2ccccc2)C(=O)OC"                                                                             
OST InChI            InChI                1.03  "InChI=1S/C19H18O3/c1-21-14-18(19(20)22-2)17-11-7-6-10-16(17)13-12-15-8-4-3-5-9-15/h3-14H,1-2H3/b13-12+,18-14+" 
OST InChIKey         InChI                1.03  VEJCBCPEURAYAS-MEAXDALNSA-N                                                                                     
# 
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 
OST "SYSTEMATIC NAME" ACDLabs              10.04 "methyl (2E)-3-methoxy-2-{2-[(E)-2-phenylethenyl]phenyl}prop-2-enoate" 
OST "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "methyl (E)-3-methoxy-2-[2-[(E)-2-phenylethenyl]phenyl]prop-2-enoate"  
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
OST "Create component"  2005-08-04 RCSB 
OST "Modify descriptor" 2011-06-04 RCSB 
# 
