data_JZ1 # _chem_comp.id JZ1 _chem_comp.name 2-ethylphenol _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C8 H10 O" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2009-06-15 _chem_comp.pdbx_modified_date 2011-06-04 _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 122.164 _chem_comp.one_letter_code ? _chem_comp.three_letter_code JZ1 _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 3HT7 _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 JZ1 C7 C7 C 0 1 Y N N 38.644 -27.107 -12.403 -1.819 1.286 -0.058 C7 JZ1 1 JZ1 C8 C8 C 0 1 Y N N 37.943 -26.905 -11.214 -2.323 0.012 -0.241 C8 JZ1 2 JZ1 C9 C9 C 0 1 Y N N 37.144 -25.789 -11.079 -1.484 -1.083 -0.164 C9 JZ1 3 JZ1 C10 C10 C 0 1 Y N N 37.035 -24.873 -12.131 -0.134 -0.902 0.099 C10 JZ1 4 JZ1 C11 C11 C 0 1 Y N N 38.545 -26.194 -13.457 -0.474 1.468 0.204 C11 JZ1 5 JZ1 C12 C12 C 0 1 Y N N 37.733 -25.059 -13.327 0.370 0.377 0.283 C12 JZ1 6 JZ1 C13 C13 C 0 1 N N N 37.656 -24.102 -14.525 1.836 0.577 0.569 C13 JZ1 7 JZ1 C14 C14 C 0 1 N N N 36.351 -24.320 -15.346 2.612 0.620 -0.750 C14 JZ1 8 JZ1 OAB OAB O 0 1 N N N 36.233 -23.777 -11.968 0.694 -1.977 0.176 OAB JZ1 9 JZ1 H7 H7 H 0 1 N N N 39.271 -27.980 -12.511 -2.476 2.140 -0.123 H7 JZ1 10 JZ1 H8 H8 H 0 1 N N N 38.025 -27.617 -10.406 -3.375 -0.128 -0.445 H8 JZ1 11 JZ1 H9 H9 H 0 1 N N N 36.602 -25.622 -10.160 -1.878 -2.078 -0.307 H9 JZ1 12 JZ1 H11 H11 H 0 1 N N N 39.094 -26.363 -14.371 -0.082 2.464 0.347 H11 JZ1 13 JZ1 H13 H13 H 0 1 N N N 37.672 -23.067 -14.154 1.977 1.516 1.104 H13 JZ1 14 JZ1 H13A H13A H 0 0 N N N 38.521 -24.283 -15.180 2.203 -0.248 1.179 H13A JZ1 15 JZ1 H14 H14 H 0 1 N N N 36.329 -23.620 -16.194 2.470 -0.319 -1.285 H14 JZ1 16 JZ1 H14A H14A H 0 0 N N N 36.323 -25.353 -15.723 2.245 1.445 -1.360 H14A JZ1 17 JZ1 H14B H14B H 0 0 N N N 35.478 -24.142 -14.701 3.672 0.764 -0.543 H14B JZ1 18 JZ1 HOAB HOAB H 0 0 N N N 36.255 -23.248 -12.757 1.094 -2.227 -0.668 HOAB JZ1 19 # 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 JZ1 C7 C8 DOUB Y N 1 JZ1 C7 C11 SING Y N 2 JZ1 C8 C9 SING Y N 3 JZ1 C9 C10 DOUB Y N 4 JZ1 C10 C12 SING Y N 5 JZ1 C10 OAB SING N N 6 JZ1 C11 C12 DOUB Y N 7 JZ1 C12 C13 SING N N 8 JZ1 C13 C14 SING N N 9 JZ1 C7 H7 SING N N 10 JZ1 C8 H8 SING N N 11 JZ1 C9 H9 SING N N 12 JZ1 C11 H11 SING N N 13 JZ1 C13 H13 SING N N 14 JZ1 C13 H13A SING N N 15 JZ1 C14 H14 SING N N 16 JZ1 C14 H14A SING N N 17 JZ1 C14 H14B SING N N 18 JZ1 OAB HOAB SING N N 19 # 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 JZ1 SMILES_CANONICAL CACTVS 3.352 CCc1ccccc1O JZ1 SMILES CACTVS 3.352 CCc1ccccc1O JZ1 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.0 CCc1ccccc1O JZ1 SMILES "OpenEye OEToolkits" 1.7.0 CCc1ccccc1O JZ1 InChI InChI 1.03 "InChI=1S/C8H10O/c1-2-7-5-3-4-6-8(7)9/h3-6,9H,2H2,1H3" JZ1 InChIKey InChI 1.03 IXQGCWUGDFDQMF-UHFFFAOYSA-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 JZ1 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.6.1 2-ethylphenol # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site JZ1 "Create component" 2009-06-15 RCSB JZ1 "Modify aromatic_flag" 2011-06-04 RCSB JZ1 "Modify descriptor" 2011-06-04 RCSB #