data_JZ3 # _chem_comp.id JZ3 _chem_comp.name Guaiacol _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C7 H8 O2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms 2-methoxyphenol _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2009-06-16 _chem_comp.pdbx_modified_date 2020-06-17 _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 124.137 _chem_comp.one_letter_code ? _chem_comp.three_letter_code JZ3 _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 3HT9 _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 JZ3 CAA CAA C 0 1 N N N -36.673 24.381 -15.246 2.772 0.657 0.002 CAA JZ3 1 JZ3 OAG OAG O 0 1 N N N -37.802 24.277 -14.330 1.786 -0.377 -0.008 OAG JZ3 2 JZ3 CAI CAI C 0 1 Y N N -37.850 25.211 -13.329 0.483 0.013 -0.005 CAI JZ3 3 JZ3 CAF CAF C 0 1 Y N N -38.534 26.414 -13.524 0.161 1.360 0.008 CAF JZ3 4 JZ3 CAD CAD C 0 1 Y N N -38.584 27.367 -12.506 -1.164 1.755 0.011 CAD JZ3 5 JZ3 CAC CAC C 0 1 Y N N -37.967 27.116 -11.281 -2.170 0.807 0.002 CAC JZ3 6 JZ3 CAE CAE C 0 1 Y N N -37.299 25.916 -11.078 -1.856 -0.539 -0.010 CAE JZ3 7 JZ3 CAH CAH C 0 1 Y N N -37.242 24.961 -12.100 -0.531 -0.941 -0.020 CAH JZ3 8 JZ3 OAB OAB O 0 1 N N N -36.583 23.793 -11.879 -0.220 -2.265 -0.038 OAB JZ3 9 JZ3 HAA HAA H 0 1 N N N -36.739 23.585 -16.002 2.651 1.283 -0.882 HAA JZ3 10 JZ3 HAAA HAAA H 0 0 N N N -36.694 25.362 -15.744 2.651 1.266 0.897 HAAA JZ3 11 JZ3 HAAB HAAB H 0 0 N N N -35.734 24.275 -14.683 3.766 0.211 -0.002 HAAB JZ3 12 JZ3 HAF HAF H 0 1 N N N -39.026 26.607 -14.466 0.946 2.103 0.015 HAF JZ3 13 JZ3 HAD HAD H 0 1 N N N -39.102 28.301 -12.667 -1.413 2.806 0.021 HAD JZ3 14 JZ3 HAC HAC H 0 1 N N N -38.009 27.853 -10.493 -3.204 1.120 0.006 HAC JZ3 15 JZ3 HAE HAE H 0 1 N N N -36.822 25.719 -10.129 -2.645 -1.278 -0.017 HAE JZ3 16 JZ3 HOAB HOAB H 0 0 N N N -36.232 23.789 -10.996 -0.132 -2.660 0.840 HOAB JZ3 17 # # 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 JZ3 CAA OAG SING N N 1 JZ3 OAG CAI SING N N 2 JZ3 CAI CAF DOUB Y N 3 JZ3 CAI CAH SING Y N 4 JZ3 CAF CAD SING Y N 5 JZ3 CAD CAC DOUB Y N 6 JZ3 CAC CAE SING Y N 7 JZ3 CAE CAH DOUB Y N 8 JZ3 CAH OAB SING N N 9 JZ3 CAA HAA SING N N 10 JZ3 CAA HAAA SING N N 11 JZ3 CAA HAAB SING N N 12 JZ3 CAF HAF SING N N 13 JZ3 CAD HAD SING N N 14 JZ3 CAC HAC SING N N 15 JZ3 CAE HAE SING N N 16 JZ3 OAB HOAB SING N N 17 # # 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 JZ3 SMILES ACDLabs 12.01 Oc1ccccc1OC JZ3 InChI InChI 1.03 "InChI=1S/C7H8O2/c1-9-7-5-3-2-4-6(7)8/h2-5,8H,1H3" JZ3 InChIKey InChI 1.03 LHGVFZTZFXWLCP-UHFFFAOYSA-N JZ3 SMILES_CANONICAL CACTVS 3.370 COc1ccccc1O JZ3 SMILES CACTVS 3.370 COc1ccccc1O JZ3 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 COc1ccccc1O JZ3 SMILES "OpenEye OEToolkits" 1.7.6 COc1ccccc1O # # 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 JZ3 "SYSTEMATIC NAME" ACDLabs 12.01 2-methoxyphenol JZ3 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 2-methoxyphenol # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site JZ3 "Create component" 2009-06-16 RCSB JZ3 "Modify aromatic_flag" 2011-06-04 RCSB JZ3 "Modify descriptor" 2011-06-04 RCSB JZ3 "Modify name" 2012-10-26 RCSB JZ3 "Modify synonyms" 2020-06-05 PDBE # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id JZ3 _pdbx_chem_comp_synonyms.name 2-methoxyphenol _pdbx_chem_comp_synonyms.provenance ? _pdbx_chem_comp_synonyms.type ? ##