data_H4Q # _chem_comp.id H4Q _chem_comp.name "4-[(2~{R})-butan-2-yl]phenol" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C10 H14 O" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2018-11-16 _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 150.218 _chem_comp.one_letter_code ? _chem_comp.three_letter_code H4Q _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 6I66 _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 H4Q CAA C1 C 0 1 N N N -16.982 -0.831 -26.263 3.940 0.021 0.841 CAA H4Q 1 H4Q CAH C2 C 0 1 N N N -16.571 -2.274 -26.041 2.437 -0.256 0.910 CAH H4Q 2 H4Q CAK C3 C 0 1 N N R -17.094 -3.169 -27.169 1.742 0.398 -0.286 CAK H4Q 3 H4Q CAB C4 C 0 1 N N N -16.475 -2.720 -28.497 2.217 -0.268 -1.579 CAB H4Q 4 H4Q CAJ C5 C 0 1 Y N N -16.666 -4.447 -26.847 0.250 0.231 -0.154 CAJ H4Q 5 H4Q CAF C6 C 0 1 Y N N -15.493 -4.936 -27.404 -0.299 -1.036 -0.093 CAF H4Q 6 H4Q CAD C7 C 0 1 Y N N -15.042 -6.200 -27.069 -1.666 -1.192 0.029 CAD H4Q 7 H4Q CAI C8 C 0 1 Y N N -15.758 -6.974 -26.170 -2.488 -0.076 0.090 CAI H4Q 8 H4Q OAC O1 O 0 1 N N N -15.299 -8.213 -25.851 -3.833 -0.227 0.210 OAC H4Q 9 H4Q CAE C9 C 0 1 Y N N -16.934 -6.488 -25.601 -1.934 1.194 0.029 CAE H4Q 10 H4Q CAG C10 C 0 1 Y N N -17.389 -5.219 -25.938 -0.566 1.345 -0.087 CAG H4Q 11 H4Q H1 H1 H 0 1 N N N -16.596 -0.209 -25.442 4.435 -0.444 1.693 H1 H4Q 12 H4Q H2 H2 H 0 1 N N N -16.569 -0.475 -27.218 4.343 -0.391 -0.084 H2 H4Q 13 H4Q H3 H3 H 0 1 N N N -18.080 -0.762 -26.290 4.113 1.097 0.864 H3 H4Q 14 H4Q H4 H4 H 0 1 N N N -16.984 -2.623 -25.083 2.264 -1.332 0.887 H4 H4Q 15 H4Q H5 H5 H 0 1 N N N -15.473 -2.336 -26.011 2.034 0.157 1.835 H5 H4Q 16 H4Q H6 H6 H 0 1 N N N -18.190 -3.101 -27.224 1.988 1.460 -0.313 H6 H4Q 17 H4Q H7 H7 H 0 1 N N N -16.823 -1.705 -28.740 1.722 0.197 -2.431 H7 H4Q 18 H4Q H8 H8 H 0 1 N N N -15.379 -2.720 -28.409 3.296 -0.147 -1.674 H8 H4Q 19 H4Q H9 H9 H 0 1 N N N -16.779 -3.413 -29.296 1.972 -1.330 -1.552 H9 H4Q 20 H4Q H10 H10 H 0 1 N N N -14.932 -4.329 -28.099 0.341 -1.905 -0.141 H10 H4Q 21 H4Q H11 H11 H 0 1 N N N -14.133 -6.583 -27.508 -2.095 -2.183 0.075 H11 H4Q 22 H4Q H12 H12 H 0 1 N N N -15.890 -8.620 -25.229 -4.145 -0.262 1.125 H12 H4Q 23 H4Q H13 H13 H 0 1 N N N -17.489 -7.095 -24.901 -2.572 2.065 0.077 H13 H4Q 24 H4Q H14 H14 H 0 1 N N N -18.297 -4.833 -25.499 -0.134 2.334 -0.130 H14 H4Q 25 # # 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 H4Q CAB CAK SING N N 1 H4Q CAF CAD DOUB Y N 2 H4Q CAF CAJ SING Y N 3 H4Q CAK CAJ SING N N 4 H4Q CAK CAH SING N N 5 H4Q CAD CAI SING Y N 6 H4Q CAJ CAG DOUB Y N 7 H4Q CAA CAH SING N N 8 H4Q CAI OAC SING N N 9 H4Q CAI CAE DOUB Y N 10 H4Q CAG CAE SING Y N 11 H4Q CAA H1 SING N N 12 H4Q CAA H2 SING N N 13 H4Q CAA H3 SING N N 14 H4Q CAH H4 SING N N 15 H4Q CAH H5 SING N N 16 H4Q CAK H6 SING N N 17 H4Q CAB H7 SING N N 18 H4Q CAB H8 SING N N 19 H4Q CAB H9 SING N N 20 H4Q CAF H10 SING N N 21 H4Q CAD H11 SING N N 22 H4Q OAC H12 SING N N 23 H4Q CAE H13 SING N N 24 H4Q CAG H14 SING N N 25 # # 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 H4Q InChI InChI 1.03 "InChI=1S/C10H14O/c1-3-8(2)9-4-6-10(11)7-5-9/h4-8,11H,3H2,1-2H3/t8-/m1/s1" H4Q InChIKey InChI 1.03 ZUTYZAFDFLLILI-MRVPVSSYSA-N H4Q SMILES_CANONICAL CACTVS 3.385 "CC[C@@H](C)c1ccc(O)cc1" H4Q SMILES CACTVS 3.385 "CC[CH](C)c1ccc(O)cc1" H4Q SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "CC[C@@H](C)c1ccc(cc1)O" H4Q SMILES "OpenEye OEToolkits" 2.0.6 "CCC(C)c1ccc(cc1)O" # _pdbx_chem_comp_identifier.comp_id H4Q _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-[(2~{R})-butan-2-yl]phenol" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site H4Q "Create component" 2018-11-16 EBI H4Q "Initial release" 2019-07-03 RCSB ##