data_27K # _chem_comp.id 27K _chem_comp.name "butyl 4-hydroxybenzoate" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C11 H14 O3" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2013-09-05 _chem_comp.pdbx_modified_date 2014-08-29 _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 194.227 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 27K _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 4MG9 _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 27K CAA CAA C 0 1 N N N -12.961 -13.185 46.099 6.025 1.161 0.003 CAA 27K 1 27K CAH CAH C 0 1 N N N -11.973 -14.282 46.527 5.003 0.022 0.006 CAH 27K 2 27K CAI CAI C 0 1 N N N -11.555 -14.049 47.980 3.589 0.605 -0.000 CAI 27K 3 27K CAJ CAJ C 0 1 N N N -10.918 -12.665 48.001 2.567 -0.534 0.004 CAJ 27K 4 27K OAK OAK O 0 1 N N N -10.468 -12.284 49.302 1.225 0.020 -0.002 OAK 27K 5 27K CAL CAL C 0 1 N N N -11.475 -11.986 50.168 0.202 -0.857 -0.000 CAL 27K 6 27K OAB OAB O 0 1 N N N -12.679 -12.058 49.911 0.425 -2.051 0.007 OAB 27K 7 27K CAN CAN C 0 1 Y N N -10.993 -11.480 51.369 -1.189 -0.367 -0.006 CAN 27K 8 27K CAF CAF C 0 1 Y N N -9.632 -11.215 51.379 -2.252 -1.275 -0.004 CAF 27K 9 27K CAD CAD C 0 1 Y N N -9.028 -10.686 52.494 -3.549 -0.813 -0.009 CAD 27K 10 27K CAM CAM C 0 1 Y N N -9.808 -10.388 53.606 -3.803 0.554 -0.017 CAM 27K 11 27K OAC OAC O 0 1 N N N -9.184 -9.872 54.692 -5.082 1.005 -0.022 OAC 27K 12 27K CAE CAE C 0 1 Y N N -11.188 -10.628 53.608 -2.748 1.460 -0.018 CAE 27K 13 27K CAG CAG C 0 1 Y N N -11.795 -11.153 52.466 -1.448 1.007 -0.008 CAG 27K 14 27K H1 H1 H 0 1 N N N -13.263 -13.350 45.054 7.032 0.746 0.007 H1 27K 15 27K H2 H2 H 0 1 N N N -13.849 -13.218 46.747 5.887 1.770 -0.891 H2 27K 16 27K H3 H3 H 0 1 N N N -12.478 -12.201 46.189 5.883 1.779 0.889 H3 27K 17 27K H4 H4 H 0 1 N N N -12.456 -15.266 46.437 5.145 -0.596 -0.880 H4 27K 18 27K H5 H5 H 0 1 N N N -11.084 -14.249 45.879 5.141 -0.587 0.900 H5 27K 19 27K H6 H6 H 0 1 N N N -12.433 -14.079 48.642 3.447 1.224 0.886 H6 27K 20 27K H7 H7 H 0 1 N N N -10.829 -14.812 48.299 3.451 1.214 -0.893 H7 27K 21 27K H8 H8 H 0 1 N N N -10.057 -12.664 47.317 2.709 -1.152 -0.883 H8 27K 22 27K H9 H9 H 0 1 N N N -11.661 -11.931 47.657 2.705 -1.143 0.897 H9 27K 23 27K H10 H10 H 0 1 N N N -9.040 -11.427 50.501 -2.056 -2.337 0.002 H10 27K 24 27K H11 H11 H 0 1 N N N -7.963 -10.504 52.507 -4.371 -1.513 -0.007 H11 27K 25 27K H12 H12 H 0 1 N N N -9.821 -9.713 55.378 -5.455 1.140 0.860 H12 27K 26 27K H13 H13 H 0 1 N N N -11.778 -10.409 54.486 -2.949 2.521 -0.024 H13 27K 27 27K H14 H14 H 0 1 N N N -12.864 -11.304 52.431 -0.630 1.712 -0.005 H14 27K 28 # # 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 27K CAA CAH SING N N 1 27K CAH CAI SING N N 2 27K CAI CAJ SING N N 3 27K CAJ OAK SING N N 4 27K OAK CAL SING N N 5 27K OAB CAL DOUB N N 6 27K CAL CAN SING N N 7 27K CAN CAF DOUB Y N 8 27K CAN CAG SING Y N 9 27K CAF CAD SING Y N 10 27K CAG CAE DOUB Y N 11 27K CAD CAM DOUB Y N 12 27K CAM CAE SING Y N 13 27K CAM OAC SING N N 14 27K CAA H1 SING N N 15 27K CAA H2 SING N N 16 27K CAA H3 SING N N 17 27K CAH H4 SING N N 18 27K CAH H5 SING N N 19 27K CAI H6 SING N N 20 27K CAI H7 SING N N 21 27K CAJ H8 SING N N 22 27K CAJ H9 SING N N 23 27K CAF H10 SING N N 24 27K CAD H11 SING N N 25 27K OAC H12 SING N N 26 27K CAE H13 SING N N 27 27K CAG H14 SING N N 28 # # 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 27K SMILES ACDLabs 12.01 "O=C(OCCCC)c1ccc(O)cc1" 27K InChI InChI 1.03 "InChI=1S/C11H14O3/c1-2-3-8-14-11(13)9-4-6-10(12)7-5-9/h4-7,12H,2-3,8H2,1H3" 27K InChIKey InChI 1.03 QFOHBWFCKVYLES-UHFFFAOYSA-N 27K SMILES_CANONICAL CACTVS 3.385 "CCCCOC(=O)c1ccc(O)cc1" 27K SMILES CACTVS 3.385 "CCCCOC(=O)c1ccc(O)cc1" 27K SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "CCCCOC(=O)c1ccc(cc1)O" 27K SMILES "OpenEye OEToolkits" 1.7.6 "CCCCOC(=O)c1ccc(cc1)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 27K "SYSTEMATIC NAME" ACDLabs 12.01 "butyl 4-hydroxybenzoate" 27K "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "butyl 4-oxidanylbenzoate" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 27K "Create component" 2013-09-05 RCSB 27K "Initial release" 2014-09-03 RCSB ##