data_JZ4 # _chem_comp.id JZ4 _chem_comp.name 2-propylphenol _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C9 H12 O" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2009-06-16 _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 136.191 _chem_comp.one_letter_code ? _chem_comp.three_letter_code JZ4 _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 3HTB _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 JZ4 C4 C4 C 0 1 N N N 24.294 -24.125 -0.070 3.743 -0.301 0.241 C4 JZ4 1 JZ4 C7 C7 C 0 1 Y N N 21.553 -27.214 -4.110 -2.092 -1.458 0.090 C7 JZ4 2 JZ4 C8 C8 C 0 1 Y N N 22.068 -26.748 -5.330 -2.734 -0.255 0.317 C8 JZ4 3 JZ4 C9 C9 C 0 1 Y N N 22.670 -25.512 -5.447 -2.034 0.932 0.223 C9 JZ4 4 JZ4 C10 C10 C 0 1 Y N N 22.768 -24.730 -4.294 -0.686 0.916 -0.102 C10 JZ4 5 JZ4 C11 C11 C 0 1 Y N N 21.694 -26.459 -2.953 -0.748 -1.477 -0.234 C11 JZ4 6 JZ4 C12 C12 C 0 1 Y N N 22.293 -25.186 -3.074 -0.043 -0.293 -0.330 C12 JZ4 7 JZ4 C13 C13 C 0 1 N N N 22.463 -24.414 -1.807 1.422 -0.313 -0.683 C13 JZ4 8 JZ4 C14 C14 C 0 1 N N N 23.925 -24.703 -1.393 2.256 -0.280 0.599 C14 JZ4 9 JZ4 OAB OAB O 0 1 N N N 23.411 -23.536 -4.342 0.005 2.082 -0.196 OAB JZ4 10 JZ4 H4 H4 H 0 1 N N N 25.342 -24.369 0.158 4.337 -0.278 1.155 H4 JZ4 11 JZ4 H4A H4A H 0 1 N N N 24.170 -23.032 -0.100 3.970 -1.210 -0.317 H4A JZ4 12 JZ4 H4B H4B H 0 1 N N N 23.642 -24.547 0.709 3.982 0.569 -0.370 H4B JZ4 13 JZ4 H7 H7 H 0 1 N N N 21.044 -28.166 -4.071 -2.641 -2.385 0.169 H7 JZ4 14 JZ4 H8 H8 H 0 1 N N N 21.991 -27.377 -6.205 -3.785 -0.244 0.570 H8 JZ4 15 JZ4 H9 H9 H 0 1 N N N 23.051 -25.162 -6.395 -2.536 1.871 0.400 H9 JZ4 16 JZ4 H11 H11 H 0 1 N N N 21.358 -26.831 -1.997 -0.249 -2.418 -0.411 H11 JZ4 17 JZ4 H13 H13 H 0 1 N N N 22.296 -23.339 -1.966 1.648 -1.222 -1.240 H13 JZ4 18 JZ4 H13A H13A H 0 0 N N N 21.754 -24.747 -1.035 1.660 0.557 -1.294 H13A JZ4 19 JZ4 H14 H14 H 0 1 N N N 24.589 -24.267 -2.154 2.017 -1.151 1.211 H14 JZ4 20 JZ4 H14A H14A H 0 0 N N N 24.056 -25.794 -1.339 2.029 0.629 1.157 H14A JZ4 21 JZ4 HOAB HOAB H 0 0 N N N 23.391 -23.130 -3.483 0.411 2.368 0.634 HOAB JZ4 22 # 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 JZ4 C4 C14 SING N N 1 JZ4 C7 C8 DOUB Y N 2 JZ4 C7 C11 SING Y N 3 JZ4 C8 C9 SING Y N 4 JZ4 C9 C10 DOUB Y N 5 JZ4 C10 C12 SING Y N 6 JZ4 C10 OAB SING N N 7 JZ4 C11 C12 DOUB Y N 8 JZ4 C12 C13 SING N N 9 JZ4 C13 C14 SING N N 10 JZ4 C4 H4 SING N N 11 JZ4 C4 H4A SING N N 12 JZ4 C4 H4B SING N N 13 JZ4 C7 H7 SING N N 14 JZ4 C8 H8 SING N N 15 JZ4 C9 H9 SING N N 16 JZ4 C11 H11 SING N N 17 JZ4 C13 H13 SING N N 18 JZ4 C13 H13A SING N N 19 JZ4 C14 H14 SING N N 20 JZ4 C14 H14A SING N N 21 JZ4 OAB HOAB SING N N 22 # 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 JZ4 SMILES_CANONICAL CACTVS 3.352 CCCc1ccccc1O JZ4 SMILES CACTVS 3.352 CCCc1ccccc1O JZ4 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.0 CCCc1ccccc1O JZ4 SMILES "OpenEye OEToolkits" 1.7.0 CCCc1ccccc1O JZ4 InChI InChI 1.03 "InChI=1S/C9H12O/c1-2-5-8-6-3-4-7-9(8)10/h3-4,6-7,10H,2,5H2,1H3" JZ4 InChIKey InChI 1.03 LCHYEKKJCUJAKN-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 JZ4 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.6.1 2-propylphenol # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site JZ4 "Create component" 2009-06-16 RCSB JZ4 "Modify aromatic_flag" 2011-06-04 RCSB JZ4 "Modify descriptor" 2011-06-04 RCSB #