data_JZ0 # _chem_comp.id JZ0 _chem_comp.name o-cresol _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C7 H8 O" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms "ortho-cresol,2-methylphenol" _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2009-06-15 _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 108.138 _chem_comp.one_letter_code ? _chem_comp.three_letter_code JZ0 _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 3HT6 _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 JZ0 C9 C9 C 0 1 Y N N -38.136 27.066 -11.651 -0.669 -1.406 0.010 C9 JZ0 1 JZ0 C10 C10 C 0 1 Y N N -38.833 27.309 -12.835 -1.878 -0.734 0.014 C10 JZ0 2 JZ0 C11 C11 C 0 1 Y N N -38.892 26.328 -13.826 -1.903 0.648 0.001 C11 JZ0 3 JZ0 C12 C12 C 0 1 Y N N -38.242 25.109 -13.609 -0.721 1.362 -0.015 C12 JZ0 4 JZ0 C13 C13 C 0 1 Y N N -37.543 24.875 -12.422 0.493 0.690 -0.019 C13 JZ0 5 JZ0 C14 C14 C 0 1 Y N N -37.487 25.856 -11.431 0.516 -0.697 -0.006 C14 JZ0 6 JZ0 C15 C15 C 0 1 N N N -36.722 25.600 -10.114 1.833 -1.430 -0.009 C15 JZ0 7 JZ0 OAB OAB O 0 1 N N N -36.928 23.683 -12.233 1.658 1.390 -0.035 OAB JZ0 8 JZ0 H9 H9 H 0 1 N N N -38.100 27.832 -10.891 -0.652 -2.486 0.024 H9 JZ0 9 JZ0 H10 H10 H 0 1 N N N -39.327 28.257 -12.985 -2.803 -1.291 0.026 H10 JZ0 10 JZ0 H11 H11 H 0 1 N N N -39.431 26.507 -14.745 -2.848 1.170 0.004 H11 JZ0 11 JZ0 H12 H12 H 0 1 N N N -38.281 24.340 -14.367 -0.741 2.441 -0.026 H12 JZ0 12 JZ0 H15 H15 H 0 1 N N N -37.404 25.155 -9.374 2.143 -1.616 -1.038 H15 JZ0 13 JZ0 H15A H15A H 0 0 N N N -35.886 24.910 -10.304 2.587 -0.824 0.493 H15A JZ0 14 JZ0 H15B H15B H 0 0 N N N -36.331 26.552 -9.726 1.722 -2.379 0.514 H15B JZ0 15 JZ0 HOAB HOAB H 0 0 N N N -36.500 23.678 -11.385 2.003 1.601 0.844 HOAB JZ0 16 # # 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 JZ0 C9 C10 DOUB Y N 1 JZ0 C9 C14 SING Y N 2 JZ0 C10 C11 SING Y N 3 JZ0 C11 C12 DOUB Y N 4 JZ0 C12 C13 SING Y N 5 JZ0 C13 C14 DOUB Y N 6 JZ0 C13 OAB SING N N 7 JZ0 C14 C15 SING N N 8 JZ0 C9 H9 SING N N 9 JZ0 C10 H10 SING N N 10 JZ0 C11 H11 SING N N 11 JZ0 C12 H12 SING N N 12 JZ0 C15 H15 SING N N 13 JZ0 C15 H15A SING N N 14 JZ0 C15 H15B SING N N 15 JZ0 OAB HOAB SING N N 16 # # 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 JZ0 SMILES_CANONICAL CACTVS 3.352 Cc1ccccc1O JZ0 SMILES CACTVS 3.352 Cc1ccccc1O JZ0 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.0 Cc1ccccc1O JZ0 SMILES "OpenEye OEToolkits" 1.7.0 Cc1ccccc1O JZ0 InChI InChI 1.03 "InChI=1S/C7H8O/c1-6-4-2-3-5-7(6)8/h2-5,8H,1H3" JZ0 InChIKey InChI 1.03 QWVGKYWNOKOFNN-UHFFFAOYSA-N # _pdbx_chem_comp_identifier.comp_id JZ0 _pdbx_chem_comp_identifier.type "SYSTEMATIC NAME" _pdbx_chem_comp_identifier.program "OpenEye OEToolkits" _pdbx_chem_comp_identifier.program_version 1.6.1 _pdbx_chem_comp_identifier.identifier 2-methylphenol # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site JZ0 "Create component" 2009-06-15 RCSB JZ0 "Modify aromatic_flag" 2011-06-04 RCSB JZ0 "Modify descriptor" 2011-06-04 RCSB JZ0 "Modify synonyms" 2020-06-05 PDBE # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id JZ0 _pdbx_chem_comp_synonyms.name "ortho-cresol,2-methylphenol" _pdbx_chem_comp_synonyms.provenance ? _pdbx_chem_comp_synonyms.type ? ##