data_W1G # _chem_comp.id W1G _chem_comp.name "2-PHENOXY-5-(2-PROPENYL)PHENOL" _chem_comp.type non-polymer _chem_comp.pdbx_type HETAIN _chem_comp.formula "C15 H14 O2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2013-05-15 _chem_comp.pdbx_modified_date 2014-09-05 _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 226.270 _chem_comp.one_letter_code ? _chem_comp.three_letter_code W1G _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 4BNL _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 W1G CAG CAG C 0 1 Y N N 22.427 43.492 2.323 -2.776 0.183 -1.069 CAG W1G 1 W1G CAE CAE C 0 1 Y N N 22.581 43.801 0.975 -3.871 1.024 -1.105 CAE W1G 2 W1G CAD CAD C 0 1 Y N N 23.511 43.138 0.170 -4.590 1.275 0.049 CAD W1G 3 W1G CAF CAF C 0 1 Y N N 24.288 42.122 0.714 -4.216 0.684 1.242 CAF W1G 4 W1G CAH CAH C 0 1 Y N N 24.106 41.795 2.057 -3.122 -0.159 1.283 CAH W1G 5 W1G CAP CAP C 0 1 Y N N 23.196 42.471 2.873 -2.399 -0.412 0.126 CAP W1G 6 W1G OAM OAM O 0 1 N N N 23.060 42.079 4.185 -1.323 -1.241 0.164 OAM W1G 7 W1G CAQ CAQ C 0 1 Y N N 22.007 42.569 4.897 -0.093 -0.699 -0.043 CAQ W1G 8 W1G CAJ CAJ C 0 1 Y N N 22.213 43.657 5.743 0.052 0.674 -0.155 CAJ W1G 9 W1G CAI CAI C 0 1 Y N N 21.159 44.226 6.456 1.303 1.223 -0.365 CAI W1G 10 W1G CAO CAO C 0 1 Y N N 19.890 43.672 6.397 2.412 0.404 -0.464 CAO W1G 11 W1G CAL CAL C 0 1 N N N 18.761 44.259 7.256 3.774 1.008 -0.694 CAL W1G 12 W1G CAC CAC C 0 1 N N N 17.997 45.199 6.562 4.423 1.303 0.634 CAC W1G 13 W1G CAA CAA C 0 1 N N N 18.605 45.953 5.573 5.607 0.813 0.908 CAA W1G 14 W1G CAK CAK C 0 1 Y N N 19.714 42.549 5.598 2.276 -0.967 -0.354 CAK W1G 15 W1G CAN CAN C 0 1 Y N N 20.744 41.979 4.840 1.025 -1.523 -0.137 CAN W1G 16 W1G OAB OAB O 0 1 N N N 20.519 40.886 4.033 0.890 -2.871 -0.022 OAB W1G 17 W1G HAG HAG H 0 1 N N N 21.721 44.036 2.933 -2.217 -0.016 -1.972 HAG W1G 18 W1G HAE HAE H 0 1 N N N 21.965 44.574 0.539 -4.166 1.487 -2.035 HAE W1G 19 W1G HAD HAD H 0 1 N N N 23.625 43.413 -0.868 -5.446 1.933 0.019 HAD W1G 20 W1G HAF HAF H 0 1 N N N 25.015 41.599 0.111 -4.779 0.881 2.142 HAF W1G 21 W1G HAH HAH H 0 1 N N N 24.689 40.991 2.481 -2.830 -0.619 2.215 HAH W1G 22 W1G HAJ HAJ H 0 1 N N N 23.207 44.067 5.848 -0.813 1.316 -0.078 HAJ W1G 23 W1G HAI HAI H 0 1 N N N 21.333 45.105 7.059 1.414 2.294 -0.452 HAI W1G 24 W1G HAL1 HAL1 H 0 0 N N N 18.103 43.440 7.582 4.393 0.306 -1.253 HAL1 W1G 25 W1G HAL2 HAL2 H 0 0 N N N 19.204 44.746 8.137 3.671 1.933 -1.261 HAL2 W1G 26 W1G HAK HAK H 0 1 N N N 18.735 42.094 5.560 3.144 -1.604 -0.431 HAK W1G 27 W1G HAC HAC H 0 1 N N N 16.951 45.335 6.792 3.912 1.918 1.360 HAC W1G 28 W1G HAA1 HAA1 H 0 0 N N N 18.032 46.686 5.024 6.118 0.198 0.182 HAA1 W1G 29 W1G HAA2 HAA2 H 0 0 N N N 19.652 45.808 5.351 6.072 1.024 1.859 HAA2 W1G 30 W1G HAB HAB H 0 1 N N N 19.613 40.613 4.114 0.731 -3.324 -0.861 HAB W1G 31 # 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 W1G CAG CAE SING Y N 1 W1G CAG CAP DOUB Y N 2 W1G CAE CAD DOUB Y N 3 W1G CAD CAF SING Y N 4 W1G CAF CAH DOUB Y N 5 W1G CAH CAP SING Y N 6 W1G CAP OAM SING N N 7 W1G OAM CAQ SING N N 8 W1G CAQ CAJ SING Y N 9 W1G CAQ CAN DOUB Y N 10 W1G CAJ CAI DOUB Y N 11 W1G CAI CAO SING Y N 12 W1G CAO CAL SING N N 13 W1G CAO CAK DOUB Y N 14 W1G CAL CAC SING N N 15 W1G CAC CAA DOUB N N 16 W1G CAK CAN SING Y N 17 W1G CAN OAB SING N N 18 W1G CAG HAG SING N N 19 W1G CAE HAE SING N N 20 W1G CAD HAD SING N N 21 W1G CAF HAF SING N N 22 W1G CAH HAH SING N N 23 W1G CAJ HAJ SING N N 24 W1G CAI HAI SING N N 25 W1G CAL HAL1 SING N N 26 W1G CAL HAL2 SING N N 27 W1G CAK HAK SING N N 28 W1G CAC HAC SING N N 29 W1G CAA HAA1 SING N N 30 W1G CAA HAA2 SING N N 31 W1G OAB HAB SING N N 32 # 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 W1G SMILES ACDLabs 12.01 "O(c1ccccc1)c2ccc(cc2O)C\C=C" W1G InChI InChI 1.03 "InChI=1S/C15H14O2/c1-2-6-12-9-10-15(14(16)11-12)17-13-7-4-3-5-8-13/h2-5,7-11,16H,1,6H2" W1G InChIKey InChI 1.03 DBZGFSBCPYRHRA-UHFFFAOYSA-N W1G SMILES_CANONICAL CACTVS 3.385 "Oc1cc(CC=C)ccc1Oc2ccccc2" W1G SMILES CACTVS 3.385 "Oc1cc(CC=C)ccc1Oc2ccccc2" W1G SMILES_CANONICAL "OpenEye OEToolkits" 1.9.2 "C=CCc1ccc(c(c1)O)Oc2ccccc2" W1G SMILES "OpenEye OEToolkits" 1.9.2 "C=CCc1ccc(c(c1)O)Oc2ccccc2" # 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 W1G "SYSTEMATIC NAME" ACDLabs 12.01 "2-phenoxy-5-(prop-2-en-1-yl)phenol" W1G "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.9.2 2-phenoxy-5-prop-2-enyl-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 W1G "Create component" 2013-05-15 EBI W1G "Initial release" 2013-06-05 RCSB W1G "Modify descriptor" 2014-09-05 RCSB #