data_H7Y # _chem_comp.id H7Y _chem_comp.name ISOEUGENOL _chem_comp.type non-polymer _chem_comp.pdbx_type HETAIN _chem_comp.formula "C10 H12 O2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2016-03-01 _chem_comp.pdbx_modified_date 2016-07-22 _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 164.201 _chem_comp.one_letter_code ? _chem_comp.three_letter_code H7Y _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 5FXD _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 H7Y CAA CAA C 0 1 N N N -5.815 -13.333 10.479 4.750 -0.435 -0.011 CAA H7Y 1 H7Y CAD CAD C 0 1 N N N -5.682 -11.854 10.115 3.369 0.168 -0.005 CAD H7Y 2 H7Y CAE CAE C 0 1 N N N -4.627 -11.038 10.784 2.301 -0.619 -0.005 CAE H7Y 3 H7Y CAJ CAJ C 0 1 Y N N -4.471 -9.668 10.471 0.947 -0.027 0.001 CAJ H7Y 4 H7Y CAH CAH C 0 1 Y N N -4.713 -9.103 9.233 -0.177 -0.854 0.001 CAH H7Y 5 H7Y CAF CAF C 0 1 Y N N -3.979 -8.879 11.474 0.790 1.359 0.014 CAF H7Y 6 H7Y CAG CAG C 0 1 Y N N -3.746 -7.544 11.324 -0.475 1.910 0.020 CAG H7Y 7 H7Y CAK CAK C 0 1 Y N N -4.032 -6.958 10.132 -1.592 1.089 0.014 CAK H7Y 8 H7Y OAC OAC O 0 1 N N N -3.856 -5.614 9.890 -2.837 1.636 0.021 OAC H7Y 9 H7Y CAL CAL C 0 1 Y N N -4.516 -7.732 9.089 -1.442 -0.296 0.007 CAL H7Y 10 H7Y OAI OAI O 0 1 N N N -4.728 -7.003 7.977 -2.540 -1.099 0.007 OAI H7Y 11 H7Y CAB CAB C 0 1 N N N -4.917 -7.610 6.708 -2.312 -2.510 -0.000 CAB H7Y 12 H7Y HAA1 HAA1 H 0 0 N N N -6.635 -13.782 9.899 4.879 -1.056 0.875 HAA1 H7Y 13 H7Y HAA2 HAA2 H 0 0 N N N -4.874 -13.854 10.247 4.874 -1.048 -0.905 HAA2 H7Y 14 H7Y HAA3 HAA3 H 0 0 N N N -6.032 -13.428 11.553 5.494 0.361 -0.010 HAA3 H7Y 15 H7Y HAD HAD H 0 1 N N N -6.341 -11.407 9.385 3.248 1.241 0.001 HAD H7Y 16 H7Y HAE HAE H 0 1 N N N -3.977 -11.498 11.514 2.422 -1.692 -0.010 HAE H7Y 17 H7Y HAH HAH H 0 1 N N N -5.045 -9.707 8.402 -0.060 -1.928 -0.005 HAH H7Y 18 H7Y HAF HAF H 0 1 N N N -3.765 -9.335 12.429 1.659 2.001 0.019 HAF H7Y 19 H7Y HAG HAG H 0 1 N N N -3.341 -6.962 12.139 -0.595 2.983 0.030 HAG H7Y 20 H7Y HAC HAC H 0 1 N N N -4.116 -5.416 8.998 -3.198 1.803 -0.860 HAC H7Y 21 H7Y HAB1 HAB1 H 0 0 N N N -5.072 -6.830 5.948 -3.268 -3.033 0.001 HAB1 H7Y 22 H7Y HAB2 HAB2 H 0 0 N N N -4.027 -8.203 6.449 -1.749 -2.783 -0.893 HAB2 H7Y 23 H7Y HAB3 HAB3 H 0 0 N N N -5.798 -8.268 6.744 -1.744 -2.790 0.887 HAB3 H7Y 24 # # 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 H7Y CAA CAD SING N N 1 H7Y CAD CAE DOUB N E 2 H7Y CAE CAJ SING N N 3 H7Y CAJ CAH SING Y N 4 H7Y CAJ CAF DOUB Y N 5 H7Y CAH CAL DOUB Y N 6 H7Y CAF CAG SING Y N 7 H7Y CAG CAK DOUB Y N 8 H7Y CAK OAC SING N N 9 H7Y CAK CAL SING Y N 10 H7Y CAL OAI SING N N 11 H7Y OAI CAB SING N N 12 H7Y CAA HAA1 SING N N 13 H7Y CAA HAA2 SING N N 14 H7Y CAA HAA3 SING N N 15 H7Y CAD HAD SING N N 16 H7Y CAE HAE SING N N 17 H7Y CAH HAH SING N N 18 H7Y CAF HAF SING N N 19 H7Y CAG HAG SING N N 20 H7Y OAC HAC SING N N 21 H7Y CAB HAB1 SING N N 22 H7Y CAB HAB2 SING N N 23 H7Y CAB HAB3 SING N N 24 # # 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 H7Y InChI InChI 1.03 "InChI=1S/C10H12O2/c1-3-4-8-5-6-9(11)10(7-8)12-2/h3-7,11H,1-2H3/b4-3+" H7Y InChIKey InChI 1.03 BJIOGJUNALELMI-ONEGZZNKSA-N H7Y SMILES_CANONICAL CACTVS 3.385 "COc1cc(/C=C/C)ccc1O" H7Y SMILES CACTVS 3.385 "COc1cc(C=CC)ccc1O" H7Y SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "C/C=C/c1ccc(c(c1)OC)O" H7Y SMILES "OpenEye OEToolkits" 1.7.6 "CC=Cc1ccc(c(c1)OC)O" # _pdbx_chem_comp_identifier.comp_id H7Y _pdbx_chem_comp_identifier.type "SYSTEMATIC NAME" _pdbx_chem_comp_identifier.program "OpenEye OEToolkits" _pdbx_chem_comp_identifier.program_version 1.7.6 _pdbx_chem_comp_identifier.identifier "2-methoxy-4-[(E)-prop-1-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 H7Y "Create component" 2016-03-01 EBI H7Y "Initial release" 2016-07-27 RCSB ##