data_EKZ # _chem_comp.id EKZ _chem_comp.name 4-tert-butylbenzene-1,2-diol _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C10 H14 O2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms "4-tert-Butylcatechol (CAS 98-29-3)" _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2013-05-21 _chem_comp.pdbx_modified_date 2024-09-27 _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 166.217 _chem_comp.one_letter_code ? _chem_comp.three_letter_code EKZ _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 4K7O _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site PDBJ _chem_comp.pdbx_pcm Y # 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.pdbx_backbone_atom_flag _chem_comp_atom.pdbx_n_terminal_atom_flag _chem_comp_atom.pdbx_c_terminal_atom_flag _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 EKZ CAA CAA C 0 1 N N N N N N 12.443 4.886 41.159 2.593 0.855 1.246 CAA EKZ 1 EKZ CAL CAL C 0 1 N N N N N N 12.504 5.972 42.170 2.180 0.077 -0.005 CAL EKZ 2 EKZ CAB CAB C 0 1 N N N N N N 13.858 5.964 42.788 2.574 0.872 -1.252 CAB EKZ 3 EKZ CAC CAC C 0 1 N N N N N N 11.343 5.932 43.140 2.888 -1.279 -0.020 CAC EKZ 4 EKZ CAK CAK C 0 1 Y N N N N N 12.453 7.087 41.543 0.688 -0.135 0.005 CAK EKZ 5 EKZ CAH CAH C 0 1 Y N N N N N 12.974 8.216 42.178 -0.163 0.954 0.019 CAH EKZ 6 EKZ CAJ CAJ C 0 1 Y N N N N N 12.928 9.387 41.484 -1.535 0.761 0.029 CAJ EKZ 7 EKZ OAE OAE O 0 1 N N N N N N 13.416 10.519 42.021 -2.374 1.831 0.042 OAE EKZ 8 EKZ CAI CAI C 0 1 Y N N N N N 12.381 9.402 40.201 -2.053 -0.532 0.023 CAI EKZ 9 EKZ OAD OAD O 0 1 N N N N N N 12.333 10.562 39.525 -3.398 -0.727 0.032 OAD EKZ 10 EKZ CAF CAF C 0 1 Y N N N N N 11.877 8.270 39.606 -1.194 -1.618 0.009 CAF EKZ 11 EKZ CAG CAG C 0 1 Y N N N N N 11.908 7.087 40.279 0.174 -1.418 -0.005 CAG EKZ 12 EKZ H1 H1 H 0 1 N N N N N N 12.485 3.910 41.665 2.089 1.821 1.257 H1 EKZ 13 EKZ H2 H2 H 0 1 N N N N N N 11.503 4.965 40.592 2.313 0.289 2.135 H2 EKZ 14 EKZ H3 H3 H 0 1 N N N N N N 13.296 4.978 40.470 3.672 1.008 1.239 H3 EKZ 15 EKZ H4 H4 H 0 1 N N N N N N 13.923 6.763 43.541 3.653 1.025 -1.260 H4 EKZ 16 EKZ H5 H5 H 0 1 N N N N N N 14.035 4.991 43.270 2.279 0.318 -2.144 H5 EKZ 17 EKZ H6 H6 H 0 1 N N N N N N 14.617 6.131 42.010 2.069 1.838 -1.242 H6 EKZ 18 EKZ H7 H7 H 0 1 N N N N N N 11.440 6.756 43.863 2.608 -1.845 0.868 H7 EKZ 19 EKZ H8 H8 H 0 1 N N N N N N 10.399 6.040 42.586 2.594 -1.833 -0.911 H8 EKZ 20 EKZ H9 H9 H 0 1 N N N N N N 11.346 4.972 43.676 3.967 -1.125 -0.027 H9 EKZ 21 EKZ H10 H10 H 0 1 N N N N N N 13.393 8.163 43.172 0.241 1.956 0.024 H10 EKZ 22 EKZ H11 H11 H 0 1 N N N N N N 13.749 10.339 42.892 -2.624 2.146 -0.837 H11 EKZ 23 EKZ H12 H12 H 0 1 N N N N N N 12.714 11.253 40.054 -3.794 -0.777 -0.849 H12 EKZ 24 EKZ H13 H13 H 0 1 N N N N N N 11.459 8.319 38.611 -1.593 -2.622 0.006 H13 EKZ 25 EKZ H14 H14 H 0 1 N N N N N N 11.519 6.181 39.837 0.843 -2.266 -0.017 H14 EKZ 26 # 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 EKZ OAD CAI SING N N 1 EKZ CAF CAI DOUB Y N 2 EKZ CAF CAG SING Y N 3 EKZ CAI CAJ SING Y N 4 EKZ CAG CAK DOUB Y N 5 EKZ CAA CAL SING N N 6 EKZ CAJ OAE SING N N 7 EKZ CAJ CAH DOUB Y N 8 EKZ CAK CAL SING N N 9 EKZ CAK CAH SING Y N 10 EKZ CAL CAB SING N N 11 EKZ CAL CAC SING N N 12 EKZ CAA H1 SING N N 13 EKZ CAA H2 SING N N 14 EKZ CAA H3 SING N N 15 EKZ CAB H4 SING N N 16 EKZ CAB H5 SING N N 17 EKZ CAB H6 SING N N 18 EKZ CAC H7 SING N N 19 EKZ CAC H8 SING N N 20 EKZ CAC H9 SING N N 21 EKZ CAH H10 SING N N 22 EKZ OAE H11 SING N N 23 EKZ OAD H12 SING N N 24 EKZ CAF H13 SING N N 25 EKZ CAG H14 SING N N 26 # 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 EKZ SMILES ACDLabs 12.01 "Oc1ccc(cc1O)C(C)(C)C" EKZ InChI InChI 1.03 "InChI=1S/C10H14O2/c1-10(2,3)7-4-5-8(11)9(12)6-7/h4-6,11-12H,1-3H3" EKZ InChIKey InChI 1.03 XESZUVZBAMCAEJ-UHFFFAOYSA-N EKZ SMILES_CANONICAL CACTVS 3.370 "CC(C)(C)c1ccc(O)c(O)c1" EKZ SMILES CACTVS 3.370 "CC(C)(C)c1ccc(O)c(O)c1" EKZ SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "CC(C)(C)c1ccc(c(c1)O)O" EKZ SMILES "OpenEye OEToolkits" 1.7.6 "CC(C)(C)c1ccc(c(c1)O)O" # 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 EKZ "SYSTEMATIC NAME" ACDLabs 12.01 4-tert-butylbenzene-1,2-diol EKZ "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 4-tert-butylbenzene-1,2-diol # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site EKZ "Create component" 2013-05-21 PDBJ EKZ "Initial release" 2014-04-23 RCSB EKZ "Modify synonyms" 2021-03-01 PDBE EKZ "Modify PCM" 2024-09-27 PDBE # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id EKZ _pdbx_chem_comp_synonyms.name "4-tert-Butylcatechol (CAS 98-29-3)" _pdbx_chem_comp_synonyms.provenance ? _pdbx_chem_comp_synonyms.type ? # _pdbx_chem_comp_pcm.pcm_id 1 _pdbx_chem_comp_pcm.comp_id EKZ _pdbx_chem_comp_pcm.modified_residue_id CYS _pdbx_chem_comp_pcm.type None _pdbx_chem_comp_pcm.category "Covalent chemical modification" _pdbx_chem_comp_pcm.position "Amino-acid side chain" _pdbx_chem_comp_pcm.polypeptide_position "Any position" _pdbx_chem_comp_pcm.comp_id_linking_atom CAF _pdbx_chem_comp_pcm.modified_residue_id_linking_atom SG _pdbx_chem_comp_pcm.uniprot_specific_ptm_accession ? _pdbx_chem_comp_pcm.uniprot_generic_ptm_accession ? #