data_W29 # _chem_comp.id W29 _chem_comp.name "4-(3-ethylthiophen-2-yl)benzene-1,2-diol" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C12 H12 O2 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2008-05-11 _chem_comp.pdbx_modified_date 2011-06-04 _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 220.287 _chem_comp.one_letter_code ? _chem_comp.three_letter_code W29 _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 3D27 _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 W29 O2 O2 O 0 1 N N N 1.333 14.475 9.517 -4.311 -0.440 0.417 O2 W29 1 W29 C10 C10 C 0 1 Y N N 0.010 14.198 9.321 -2.962 -0.272 0.360 C10 W29 2 W29 C05 C05 C 0 1 Y N N -0.430 13.876 8.050 -2.415 0.660 -0.518 C05 W29 3 W29 O1 O1 O 0 1 N N N 0.459 13.844 7.027 -3.228 1.400 -1.318 O1 W29 4 W29 C03 C03 C 0 1 Y N N -1.772 13.585 7.818 -1.044 0.832 -0.577 C03 W29 5 W29 C06 C06 C 0 1 Y N N -0.901 14.236 10.380 -2.136 -1.025 1.181 C06 W29 6 W29 C04 C04 C 0 1 Y N N -2.248 13.945 10.149 -0.768 -0.858 1.127 C04 W29 7 W29 C01 C01 C 0 1 Y N N -2.690 13.618 8.864 -0.212 0.071 0.245 C01 W29 8 W29 C02 C02 C 0 1 Y N N -4.131 13.311 8.596 1.254 0.251 0.186 C02 W29 9 W29 S S S 0 1 Y N N -4.499 11.953 7.587 2.094 1.792 0.303 S W29 10 W29 C07 C07 C 0 1 Y N N -6.225 12.126 7.658 3.651 0.992 0.137 C07 W29 11 W29 C09 C09 C 0 1 Y N N -6.518 13.235 8.459 3.471 -0.325 0.009 C09 W29 12 W29 C08 C08 C 0 1 Y N N -5.422 13.934 9.006 2.155 -0.741 0.040 C08 W29 13 W29 C11 C11 C 0 1 N N N -5.544 15.153 9.890 1.757 -2.189 -0.084 C11 W29 14 W29 C12 C12 C 0 1 N N N -5.574 14.708 11.330 1.324 -2.478 -1.522 C12 W29 15 W29 HO2 HO2 H 0 1 N N N 1.771 14.539 8.677 -4.752 0.134 1.057 HO2 W29 16 W29 HO1 HO1 H 0 1 N N N -0.009 13.837 6.200 -3.514 2.235 -0.923 HO1 W29 17 W29 H03 H03 H 0 1 N N N -2.102 13.332 6.821 -0.618 1.554 -1.258 H03 W29 18 W29 H06 H06 H 0 1 N N N -0.565 14.490 11.374 -2.565 -1.744 1.863 H06 W29 19 W29 H04 H04 H 0 1 N N N -2.952 13.973 10.968 -0.126 -1.445 1.768 H04 W29 20 W29 H07 H07 H 0 1 N N N -6.947 11.489 7.169 4.609 1.491 0.138 H07 W29 21 W29 H09 H09 H 0 1 N N N -7.536 13.541 8.650 4.294 -1.015 -0.107 H09 W29 22 W29 H11 H11 H 0 1 N N N -4.683 15.818 9.725 2.605 -2.823 0.175 H11 W29 23 W29 H11A H11A H 0 0 N N N -6.468 15.698 9.648 0.929 -2.398 0.594 H11A W29 24 W29 H12 H12 H 0 1 N N N -5.581 13.609 11.375 2.152 -2.270 -2.200 H12 W29 25 W29 H12A H12A H 0 0 N N N -4.683 15.090 11.850 1.036 -3.526 -1.612 H12A W29 26 W29 H12B H12B H 0 0 N N N -6.479 15.100 11.816 0.475 -1.845 -1.780 H12B W29 27 # 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 W29 C10 O2 SING N N 1 W29 O2 HO2 SING N N 2 W29 C05 C10 DOUB Y N 3 W29 C10 C06 SING Y N 4 W29 O1 C05 SING N N 5 W29 C03 C05 SING Y N 6 W29 O1 HO1 SING N N 7 W29 C03 C01 DOUB Y N 8 W29 C03 H03 SING N N 9 W29 C04 C06 DOUB Y N 10 W29 C06 H06 SING N N 11 W29 C01 C04 SING Y N 12 W29 C04 H04 SING N N 13 W29 C02 C01 SING Y N 14 W29 S C02 SING Y N 15 W29 C02 C08 DOUB Y N 16 W29 S C07 SING Y N 17 W29 C07 C09 DOUB Y N 18 W29 C07 H07 SING N N 19 W29 C09 C08 SING Y N 20 W29 C09 H09 SING N N 21 W29 C08 C11 SING N N 22 W29 C11 C12 SING N N 23 W29 C11 H11 SING N N 24 W29 C11 H11A SING N N 25 W29 C12 H12 SING N N 26 W29 C12 H12A SING N N 27 W29 C12 H12B 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 W29 SMILES ACDLabs 10.04 "Oc1ccc(cc1O)c2sccc2CC" W29 SMILES_CANONICAL CACTVS 3.341 "CCc1ccsc1c2ccc(O)c(O)c2" W29 SMILES CACTVS 3.341 "CCc1ccsc1c2ccc(O)c(O)c2" W29 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "CCc1ccsc1c2ccc(c(c2)O)O" W29 SMILES "OpenEye OEToolkits" 1.5.0 "CCc1ccsc1c2ccc(c(c2)O)O" W29 InChI InChI 1.03 "InChI=1S/C12H12O2S/c1-2-8-5-6-15-12(8)9-3-4-10(13)11(14)7-9/h3-7,13-14H,2H2,1H3" W29 InChIKey InChI 1.03 VXLXQOMDQVQQLA-UHFFFAOYSA-N # 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 W29 "SYSTEMATIC NAME" ACDLabs 10.04 "4-(3-ethylthiophen-2-yl)benzene-1,2-diol" W29 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "4-(3-ethylthiophen-2-yl)benzene-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 W29 "Create component" 2008-05-11 RCSB W29 "Modify aromatic_flag" 2011-06-04 RCSB W29 "Modify descriptor" 2011-06-04 RCSB #