data_8KW # _chem_comp.id 8KW _chem_comp.name "3-[2-(2-hydroxyphenyl)ethyl]-5-methoxy-phenol" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C15 H16 O3" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2017-02-09 _chem_comp.pdbx_modified_date 2017-03-24 _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 244.286 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 8KW _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 5N3W _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 8KW CAA C1 C 0 1 N N N 8.137 -1.423 -1.923 5.195 -1.879 0.288 CAA 8KW 1 8KW OAB O1 O 0 1 N N N 8.646 -0.431 -1.044 3.796 -1.984 0.020 OAB 8KW 2 8KW CAC C2 C 0 1 Y N N 9.991 -0.284 -1.085 3.097 -0.822 -0.073 CAC 8KW 3 8KW CAD C3 C 0 1 Y N N 10.701 -0.293 0.108 1.734 -0.851 -0.331 CAD 8KW 4 8KW CAK C4 C 0 1 Y N N 10.637 -0.110 -2.302 3.744 0.392 0.097 CAK 8KW 5 8KW CAL C5 C 0 1 Y N N 11.994 0.038 -2.345 3.028 1.576 0.001 CAL 8KW 6 8KW OAQ O2 O 0 1 N N N 12.523 0.211 -3.594 3.659 2.768 0.166 OAQ 8KW 7 8KW CAM C6 C 0 1 Y N N 12.695 0.016 -1.124 1.666 1.542 -0.263 CAM 8KW 8 8KW CAE C7 C 0 1 Y N N 12.081 -0.151 0.122 1.022 0.330 -0.426 CAE 8KW 9 8KW CAF C8 C 0 1 N N N 12.697 -0.205 1.404 -0.458 0.296 -0.707 CAF 8KW 10 8KW CAG C9 C 0 1 N N N 14.244 -0.374 1.366 -1.227 0.236 0.614 CAG 8KW 11 8KW CAH C10 C 0 1 Y N N 14.744 -0.897 2.635 -2.707 0.202 0.332 CAH 8KW 12 8KW CAI C11 C 0 1 Y N N 14.680 -0.093 3.760 -3.438 1.375 0.334 CAI 8KW 13 8KW CAJ C12 C 0 1 Y N N 15.130 -0.522 5.027 -4.796 1.344 0.076 CAJ 8KW 14 8KW CAP C13 C 0 1 Y N N 15.683 -1.785 5.217 -5.426 0.141 -0.184 CAP 8KW 15 8KW CAO C14 C 0 1 Y N N 15.786 -2.613 4.116 -4.699 -1.034 -0.188 CAO 8KW 16 8KW CAN C15 C 0 1 Y N N 15.326 -2.163 2.873 -3.335 -1.005 0.065 CAN 8KW 17 8KW OAR O3 O 0 1 N N N 15.428 -3.031 1.866 -2.617 -2.159 0.057 OAR 8KW 18 8KW H1 H1 H 0 1 N N N 7.043 -1.474 -1.824 5.346 -1.370 1.240 H1 8KW 19 8KW H2 H2 H 0 1 N N N 8.400 -1.164 -2.959 5.632 -2.877 0.337 H2 8KW 20 8KW H3 H3 H 0 1 N N N 8.574 -2.399 -1.667 5.676 -1.311 -0.508 H3 8KW 21 8KW H4 H4 H 0 1 N N N 10.170 -0.413 1.041 1.229 -1.797 -0.459 H4 8KW 22 8KW H5 H5 H 0 1 N N N 10.064 -0.092 -3.217 4.804 0.417 0.303 H5 8KW 23 8KW H6 H6 H 0 1 N N N 13.466 0.305 -3.529 4.009 3.144 -0.653 H6 8KW 24 8KW H7 H7 H 0 1 N N N 13.768 0.135 -1.151 1.107 2.463 -0.338 H7 8KW 25 8KW H8 H8 H 0 1 N N N 12.466 0.729 1.937 -0.744 1.194 -1.255 H8 8KW 26 8KW H9 H9 H 0 1 N N N 12.271 -1.056 1.955 -0.694 -0.584 -1.306 H9 8KW 27 8KW H10 H10 H 0 1 N N N 14.510 -1.073 0.559 -0.941 -0.662 1.161 H10 8KW 28 8KW H11 H11 H 0 1 N N N 14.708 0.604 1.172 -0.991 1.117 1.212 H11 8KW 29 8KW H12 H12 H 0 1 N N N 14.270 0.901 3.664 -2.949 2.316 0.537 H12 8KW 30 8KW H13 H13 H 0 1 N N N 15.043 0.147 5.871 -5.366 2.261 0.079 H13 8KW 31 8KW H14 H14 H 0 1 N N N 16.020 -2.107 6.191 -6.487 0.120 -0.385 H14 8KW 32 8KW H15 H15 H 0 1 N N N 16.217 -3.598 4.213 -5.192 -1.973 -0.391 H15 8KW 33 8KW H16 H16 H 0 1 N N N 15.836 -3.831 2.177 -2.571 -2.599 0.917 H16 8KW 34 # 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 8KW OAQ CAL SING N N 1 8KW CAL CAK DOUB Y N 2 8KW CAL CAM SING Y N 3 8KW CAK CAC SING Y N 4 8KW CAA OAB SING N N 5 8KW CAM CAE DOUB Y N 6 8KW CAC OAB SING N N 7 8KW CAC CAD DOUB Y N 8 8KW CAD CAE SING Y N 9 8KW CAE CAF SING N N 10 8KW CAG CAF SING N N 11 8KW CAG CAH SING N N 12 8KW OAR CAN SING N N 13 8KW CAH CAN DOUB Y N 14 8KW CAH CAI SING Y N 15 8KW CAN CAO SING Y N 16 8KW CAI CAJ DOUB Y N 17 8KW CAO CAP DOUB Y N 18 8KW CAJ CAP SING Y N 19 8KW CAA H1 SING N N 20 8KW CAA H2 SING N N 21 8KW CAA H3 SING N N 22 8KW CAD H4 SING N N 23 8KW CAK H5 SING N N 24 8KW OAQ H6 SING N N 25 8KW CAM H7 SING N N 26 8KW CAF H8 SING N N 27 8KW CAF H9 SING N N 28 8KW CAG H10 SING N N 29 8KW CAG H11 SING N N 30 8KW CAI H12 SING N N 31 8KW CAJ H13 SING N N 32 8KW CAP H14 SING N N 33 8KW CAO H15 SING N N 34 8KW OAR H16 SING N N 35 # 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 8KW InChI InChI 1.03 "InChI=1S/C15H16O3/c1-18-14-9-11(8-13(16)10-14)6-7-12-4-2-3-5-15(12)17/h2-5,8-10,16-17H,6-7H2,1H3" 8KW InChIKey InChI 1.03 IUMFLNFLJUUODE-UHFFFAOYSA-N 8KW SMILES_CANONICAL CACTVS 3.385 "COc1cc(O)cc(CCc2ccccc2O)c1" 8KW SMILES CACTVS 3.385 "COc1cc(O)cc(CCc2ccccc2O)c1" 8KW SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "COc1cc(cc(c1)O)CCc2ccccc2O" 8KW SMILES "OpenEye OEToolkits" 2.0.6 "COc1cc(cc(c1)O)CCc2ccccc2O" # 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 8KW "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "3-[2-(2-hydroxyphenyl)ethyl]-5-methoxy-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 8KW "Create component" 2017-02-09 EBI 8KW "Initial release" 2017-03-29 RCSB #