data_H3Z # _chem_comp.id H3Z _chem_comp.name 4-propan-2-ylphenol _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 2018-11-15 _chem_comp.pdbx_modified_date 2019-06-28 _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 H3Z _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 6I65 _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site EBI # # 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 H3Z CAA C1 C 0 1 N N N -16.822 -2.473 -26.609 2.763 0.238 -1.242 CAA H3Z 1 H3Z CAB C2 C 0 1 N N N -17.700 -3.484 -28.735 2.749 0.254 1.257 CAB H3Z 2 H3Z CAD C3 C 0 1 Y N N -14.760 -6.616 -27.312 -1.526 -1.192 -0.007 CAD H3Z 3 H3Z CAE C4 C 0 1 Y N N -16.753 -6.645 -25.973 -1.250 1.194 -0.015 CAE H3Z 4 H3Z CAF C5 C 0 1 Y N N -15.069 -5.340 -27.758 -0.154 -1.349 0.001 CAF H3Z 5 H3Z CAG C6 C 0 1 Y N N -17.066 -5.362 -26.419 0.122 1.032 -0.012 CAG H3Z 6 H3Z CAH C7 C 0 1 Y N N -15.596 -7.276 -26.422 -2.078 0.081 -0.018 CAH H3Z 7 H3Z CAI C8 C 0 1 Y N N -16.221 -4.706 -27.311 0.670 -0.238 -0.001 CAI H3Z 8 H3Z CAJ C9 C 0 1 N N N -16.510 -3.420 -27.774 2.167 -0.412 0.008 CAJ H3Z 9 H3Z OAC O1 O 0 1 N N N -15.275 -8.534 -26.002 -3.428 0.237 -0.033 OAC H3Z 10 H3Z H1 H1 H 0 1 N N N -15.961 -2.435 -25.926 2.348 -0.236 -2.131 H1 H3Z 11 H3Z H2 H2 H 0 1 N N N -17.024 -1.465 -27.000 2.521 1.301 -1.250 H2 H3Z 12 H3Z H3 H3 H 0 1 N N N -17.705 -2.839 -26.065 3.846 0.112 -1.235 H3 H3Z 13 H3Z H4 H4 H 0 1 N N N -17.931 -2.473 -29.102 2.324 -0.209 2.147 H4 H3Z 14 H3Z H5 H5 H 0 1 N N N -17.449 -4.134 -29.586 3.832 0.128 1.263 H5 H3Z 15 H3Z H6 H6 H 0 1 N N N -18.575 -3.891 -28.208 2.507 1.316 1.249 H6 H3Z 16 H3Z H7 H7 H 0 1 N N N -13.860 -7.101 -27.660 -2.170 -2.060 -0.010 H7 H3Z 17 H3Z H8 H8 H 0 1 N N N -17.408 -7.150 -25.279 -1.677 2.185 -0.023 H8 H3Z 18 H3Z H9 H9 H 0 1 N N N -14.413 -4.838 -28.454 0.276 -2.339 0.010 H9 H3Z 19 H3Z H10 H10 H 0 1 N N N -17.966 -4.876 -26.072 0.768 1.897 -0.018 H10 H3Z 20 H3Z H11 H11 H 0 1 N N N -15.647 -3.015 -28.323 2.409 -1.474 0.016 H11 H3Z 21 H3Z H12 H12 H 0 1 N N N -15.940 -8.847 -25.401 -3.828 0.287 0.846 H12 H3Z 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 H3Z CAB CAJ SING N N 1 H3Z CAJ CAI SING N N 2 H3Z CAJ CAA SING N N 3 H3Z CAF CAD DOUB Y N 4 H3Z CAF CAI SING Y N 5 H3Z CAD CAH SING Y N 6 H3Z CAI CAG DOUB Y N 7 H3Z CAH OAC SING N N 8 H3Z CAH CAE DOUB Y N 9 H3Z CAG CAE SING Y N 10 H3Z CAA H1 SING N N 11 H3Z CAA H2 SING N N 12 H3Z CAA H3 SING N N 13 H3Z CAB H4 SING N N 14 H3Z CAB H5 SING N N 15 H3Z CAB H6 SING N N 16 H3Z CAD H7 SING N N 17 H3Z CAE H8 SING N N 18 H3Z CAF H9 SING N N 19 H3Z CAG H10 SING N N 20 H3Z CAJ H11 SING N N 21 H3Z OAC H12 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 H3Z InChI InChI 1.03 "InChI=1S/C9H12O/c1-7(2)8-3-5-9(10)6-4-8/h3-7,10H,1-2H3" H3Z InChIKey InChI 1.03 YQUQWHNMBPIWGK-UHFFFAOYSA-N H3Z SMILES_CANONICAL CACTVS 3.385 "CC(C)c1ccc(O)cc1" H3Z SMILES CACTVS 3.385 "CC(C)c1ccc(O)cc1" H3Z SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "CC(C)c1ccc(cc1)O" H3Z SMILES "OpenEye OEToolkits" 2.0.6 "CC(C)c1ccc(cc1)O" # _pdbx_chem_comp_identifier.comp_id H3Z _pdbx_chem_comp_identifier.type "SYSTEMATIC NAME" _pdbx_chem_comp_identifier.program "OpenEye OEToolkits" _pdbx_chem_comp_identifier.program_version 2.0.6 _pdbx_chem_comp_identifier.identifier 4-propan-2-ylphenol # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site H3Z "Create component" 2018-11-15 EBI H3Z "Initial release" 2019-07-03 RCSB ##