data_4W1 # _chem_comp.id 4W1 _chem_comp.name 1-benzothiophen-3-ylmethanol _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C9 H8 O S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2015-06-09 _chem_comp.pdbx_modified_date 2016-09-09 _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 164.224 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 4W1 _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 5BX7 _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 4W1 CAD C1 C 0 1 Y N N -32.438 9.811 2.442 2.383 -0.654 0.001 CAD 4W1 1 4W1 CAB C2 C 0 1 Y N N -33.290 9.788 3.546 3.037 0.555 -0.000 CAB 4W1 2 4W1 CAC C3 C 0 1 Y N N -32.735 9.808 4.828 2.313 1.740 -0.001 CAC 4W1 3 4W1 CAE C4 C 0 1 Y N N -31.343 9.845 4.945 0.952 1.720 -0.000 CAE 4W1 4 4W1 CAK C5 C 0 1 Y N N -30.548 9.867 3.858 0.255 0.493 -0.000 CAK 4W1 5 4W1 CAJ C6 C 0 1 Y N N -31.110 9.851 2.621 0.986 -0.698 0.000 CAJ 4W1 6 4W1 SAH S1 S 0 1 Y N N -29.858 9.888 1.492 -0.116 -2.069 0.000 SAH 4W1 7 4W1 CAF C7 C 0 1 Y N N -28.615 9.918 2.605 -1.523 -1.025 -0.001 CAF 4W1 8 4W1 CAI C8 C 0 1 Y N N -29.191 9.902 3.819 -1.179 0.248 0.001 CAI 4W1 9 4W1 CAG C9 C 0 1 N N N -28.337 9.921 5.098 -2.192 1.363 0.002 CAG 4W1 10 4W1 OAA O1 O 0 1 N N N -27.914 8.587 5.415 -3.510 0.809 -0.001 OAA 4W1 11 4W1 H1 H1 H 0 1 N N N -32.848 9.797 1.443 2.951 -1.573 -0.003 H1 4W1 12 4W1 H2 H2 H 0 1 N N N -34.361 9.755 3.412 4.117 0.584 0.000 H2 4W1 13 4W1 H3 H3 H 0 1 N N N -33.365 9.795 5.705 2.835 2.686 -0.001 H3 4W1 14 4W1 H4 H4 H 0 1 N N N -30.895 9.856 5.928 0.402 2.650 0.000 H4 4W1 15 4W1 H5 H5 H 0 1 N N N -27.557 9.945 2.392 -2.544 -1.378 -0.002 H5 4W1 16 4W1 H6 H6 H 0 1 N N N -27.454 10.557 4.939 -2.058 1.976 0.893 H6 4W1 17 4W1 H7 H7 H 0 1 N N N -28.933 10.323 5.930 -2.055 1.979 -0.887 H7 4W1 18 4W1 H8 H8 H 0 1 N N N -27.387 8.601 6.205 -4.214 1.471 -0.001 H8 4W1 19 # 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 4W1 SAH CAF SING Y N 1 4W1 SAH CAJ SING Y N 2 4W1 CAD CAJ DOUB Y N 3 4W1 CAD CAB SING Y N 4 4W1 CAF CAI DOUB Y N 5 4W1 CAJ CAK SING Y N 6 4W1 CAB CAC DOUB Y N 7 4W1 CAI CAK SING Y N 8 4W1 CAI CAG SING N N 9 4W1 CAK CAE DOUB Y N 10 4W1 CAC CAE SING Y N 11 4W1 CAG OAA SING N N 12 4W1 CAD H1 SING N N 13 4W1 CAB H2 SING N N 14 4W1 CAC H3 SING N N 15 4W1 CAE H4 SING N N 16 4W1 CAF H5 SING N N 17 4W1 CAG H6 SING N N 18 4W1 CAG H7 SING N N 19 4W1 OAA H8 SING N N 20 # 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 4W1 SMILES ACDLabs 12.01 "c1c2c(ccc1)c(cs2)CO" 4W1 InChI InChI 1.03 "InChI=1S/C9H8OS/c10-5-7-6-11-9-4-2-1-3-8(7)9/h1-4,6,10H,5H2" 4W1 InChIKey InChI 1.03 UYGMKSKKGSUAHB-UHFFFAOYSA-N 4W1 SMILES_CANONICAL CACTVS 3.385 OCc1csc2ccccc12 4W1 SMILES CACTVS 3.385 OCc1csc2ccccc12 4W1 SMILES_CANONICAL "OpenEye OEToolkits" 1.9.2 "c1ccc2c(c1)c(cs2)CO" 4W1 SMILES "OpenEye OEToolkits" 1.9.2 "c1ccc2c(c1)c(cs2)CO" # 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 4W1 "SYSTEMATIC NAME" ACDLabs 12.01 1-benzothiophen-3-ylmethanol 4W1 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.9.2 1-benzothiophen-3-ylmethanol # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 4W1 "Create component" 2015-06-09 EBI 4W1 "Initial release" 2016-09-14 RCSB #