data_N7I # _chem_comp.id N7I _chem_comp.name "4-[(1E)-3-hydroxyprop-1-en-1-yl]-2-methoxyphenol" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C10 H12 O3" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms "Coniferyl alcohol" _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2010-06-02 _chem_comp.pdbx_modified_date 2021-03-01 _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 180.200 _chem_comp.one_letter_code ? _chem_comp.three_letter_code N7I _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 3N7I _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 N7I C1 C1 C 0 1 Y N N -36.142 6.141 14.174 0.307 -1.332 -0.126 C1 N7I 1 N7I O1 O1 O 0 1 N N N -31.918 3.365 15.772 5.109 -0.148 0.586 O1 N7I 2 N7I C2 C2 C 0 1 N N N -33.450 10.085 15.616 -2.855 2.482 0.095 C2 N7I 3 N7I O2 O2 O 0 1 N N N -37.431 9.573 14.519 -3.310 -1.672 0.066 O2 N7I 4 N7I C3 C3 C 0 1 Y N N -36.998 7.248 14.083 -0.947 -1.905 -0.065 C3 N7I 5 N7I O3 O3 O 0 1 N N N -34.851 9.795 15.709 -3.059 1.068 0.087 O3 N7I 6 N7I C4 C4 C 0 1 Y N N -36.597 8.493 14.598 -2.076 -1.103 0.006 C4 N7I 7 N7I C5 C5 C 0 1 Y N N -35.339 8.624 15.193 -1.950 0.284 0.018 C5 N7I 8 N7I C6 C6 C 0 1 Y N N -34.501 7.536 15.272 -0.696 0.864 -0.042 C6 N7I 9 N7I C7 C7 C 0 1 Y N N -34.885 6.311 14.769 0.440 0.057 -0.114 C7 N7I 10 N7I C8 C8 C 0 1 N N N -33.873 5.257 14.947 1.782 0.673 -0.178 C8 N7I 11 N7I C9 C9 C 0 1 N N N -32.835 5.636 15.697 2.861 -0.095 -0.247 C9 N7I 12 N7I C10 C10 C 0 1 N N N -31.663 4.754 16.043 4.230 0.532 -0.312 C10 N7I 13 N7I H1 H1 H 0 1 N N N -36.446 5.177 13.793 1.185 -1.958 -0.177 H1 N7I 14 N7I HO1 HO1 H 0 1 N N N -31.154 2.851 16.005 6.010 0.203 0.596 HO1 N7I 15 N7I H2 H2 H 0 1 N N N -33.245 11.061 16.081 -3.819 2.988 0.153 H2 N7I 16 N7I H2A H2A H 0 1 N N N -32.879 9.303 16.138 -2.248 2.757 0.957 H2A N7I 17 N7I H2B H2B H 0 1 N N N -33.151 10.113 14.558 -2.343 2.780 -0.820 H2B N7I 18 N7I HO2 HO2 H 0 1 N N N -37.009 10.329 14.911 -3.619 -1.849 0.965 HO2 N7I 19 N7I H3 H3 H 0 1 N N N -37.967 7.144 13.617 -1.049 -2.980 -0.075 H3 N7I 20 N7I H6 H6 H 0 1 N N N -33.530 7.643 15.734 -0.597 1.940 -0.033 H6 N7I 21 N7I H8 H8 H 0 1 N N N -33.961 4.272 14.513 1.885 1.748 -0.170 H8 N7I 22 N7I H9 H9 H 0 1 N N N -32.836 6.645 16.082 2.759 -1.171 -0.256 H9 N7I 23 N7I H10 H10 H 0 1 N N N -31.448 4.866 17.116 4.162 1.582 -0.028 H10 N7I 24 N7I H10A H10A H 0 0 N N N -30.798 5.073 15.442 4.617 0.455 -1.328 H10A N7I 25 # # 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 N7I C1 C3 DOUB Y N 1 N7I C1 C7 SING Y N 2 N7I O1 C10 SING N N 3 N7I C2 O3 SING N N 4 N7I O2 C4 SING N N 5 N7I C3 C4 SING Y N 6 N7I O3 C5 SING N N 7 N7I C4 C5 DOUB Y N 8 N7I C5 C6 SING Y N 9 N7I C6 C7 DOUB Y N 10 N7I C7 C8 SING N N 11 N7I C8 C9 DOUB N N 12 N7I C9 C10 SING N N 13 N7I C1 H1 SING N N 14 N7I O1 HO1 SING N N 15 N7I C2 H2 SING N N 16 N7I C2 H2A SING N N 17 N7I C2 H2B SING N N 18 N7I O2 HO2 SING N N 19 N7I C3 H3 SING N E 20 N7I C6 H6 SING N N 21 N7I C8 H8 SING N N 22 N7I C9 H9 SING N N 23 N7I C10 H10 SING N N 24 N7I C10 H10A SING N N 25 # # 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 N7I SMILES ACDLabs 12.01 "Oc1ccc(cc1OC)/C=C/CO" N7I SMILES_CANONICAL CACTVS 3.370 "COc1cc(\C=C\CO)ccc1O" N7I SMILES CACTVS 3.370 "COc1cc(C=CCO)ccc1O" N7I SMILES_CANONICAL "OpenEye OEToolkits" 1.7.0 "COc1cc(ccc1O)/C=C/CO" N7I SMILES "OpenEye OEToolkits" 1.7.0 "COc1cc(ccc1O)C=CCO" N7I InChI InChI 1.03 "InChI=1S/C10H12O3/c1-13-10-7-8(3-2-6-11)4-5-9(10)12/h2-5,7,11-12H,6H2,1H3/b3-2+" N7I InChIKey InChI 1.03 JMFRWRFFLBVWSI-NSCUHMNNSA-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 N7I "SYSTEMATIC NAME" ACDLabs 12.01 "4-[(1E)-3-hydroxyprop-1-en-1-yl]-2-methoxyphenol" N7I "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.0 "4-[(E)-3-hydroxyprop-1-enyl]-2-methoxy-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 N7I "Create component" 2010-06-02 RCSB N7I "Modify aromatic_flag" 2011-06-04 RCSB N7I "Modify descriptor" 2011-06-04 RCSB N7I "Initial release" 2012-08-24 RCSB N7I "Modify synonyms" 2021-03-01 PDBE # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id N7I _pdbx_chem_comp_synonyms.name "Coniferyl alcohol" _pdbx_chem_comp_synonyms.provenance ? _pdbx_chem_comp_synonyms.type ? ##