data_17W # _chem_comp.id 17W _chem_comp.name "2-[(2-phenoxyethyl)sulfanyl]-1H-benzimidazole" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C15 H14 N2 O S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2012-10-29 _chem_comp.pdbx_modified_date 2013-01-18 _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 270.349 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 17W _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 4HLW _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 17W C19 C19 C 0 1 Y N N 19.770 16.774 31.516 -4.699 0.789 0.007 C19 17W 1 17W C18 C18 C 0 1 Y N N 20.706 16.320 32.441 -6.067 0.980 0.006 C18 17W 2 17W C17 C17 C 0 1 Y N N 20.769 14.954 32.723 -6.919 -0.109 0.001 C17 17W 3 17W C16 C16 C 0 1 Y N N 19.915 14.046 32.091 -6.404 -1.392 -0.004 C16 17W 4 17W C15 C15 C 0 1 Y N N 18.978 14.509 31.167 -5.037 -1.589 -0.003 C15 17W 5 17W C14 C14 C 0 1 Y N N 18.911 15.874 30.873 -4.180 -0.497 -0.003 C14 17W 6 17W O13 O13 O 0 1 N N N 17.995 16.353 29.965 -2.835 -0.688 -0.002 O13 17W 7 17W C12 C12 C 0 1 N N N 17.616 15.626 28.796 -2.013 0.481 -0.003 C12 17W 8 17W C11 C11 C 0 1 N N N 17.000 16.619 27.812 -0.540 0.069 -0.002 C11 17W 9 17W S10 S10 S 0 1 N N N 15.250 16.709 28.012 0.500 1.551 -0.002 S10 17W 10 17W C8 C8 C 0 1 Y N N 14.607 18.353 28.051 2.096 0.804 -0.001 C8 17W 11 17W N9 N9 N 0 1 Y N N 15.015 19.288 28.947 3.282 1.484 -0.001 N9 17W 12 17W C2 C2 C 0 1 Y N N 14.276 20.397 28.664 4.296 0.540 0.001 C2 17W 13 17W N7 N7 N 0 1 Y N N 13.632 18.753 27.212 2.324 -0.487 0.006 N7 17W 14 17W C3 C3 C 0 1 Y N N 13.375 20.043 27.529 3.663 -0.714 0.002 C3 17W 15 17W C4 C4 C 0 1 Y N N 12.496 21.009 27.032 4.439 -1.875 0.007 C4 17W 16 17W C5 C5 C 0 1 Y N N 12.475 22.282 27.599 5.813 -1.780 0.001 C5 17W 17 17W C6 C6 C 0 1 Y N N 13.320 22.614 28.660 6.433 -0.539 -0.009 C6 17W 18 17W C1 C1 C 0 1 Y N N 14.215 21.686 29.193 5.680 0.618 0.002 C1 17W 19 17W H1 H1 H 0 1 N N N 19.706 17.829 31.292 -4.035 1.640 0.010 H1 17W 20 17W H2 H2 H 0 1 N N N 21.373 17.013 32.933 -6.472 1.982 0.010 H2 17W 21 17W H3 H3 H 0 1 N N N 21.490 14.593 33.442 -7.988 0.043 0.001 H3 17W 22 17W H4 H4 H 0 1 N N N 19.980 12.992 32.317 -7.071 -2.241 -0.008 H4 17W 23 17W H5 H5 H 0 1 N N N 18.307 13.816 30.681 -4.635 -2.591 -0.006 H5 17W 24 17W H6 H6 H 0 1 N N N 16.879 14.852 29.058 -2.224 1.073 -0.894 H6 17W 25 17W H7 H7 H 0 1 N N N 18.501 15.152 28.346 -2.226 1.074 0.886 H7 17W 26 17W H8 H8 H 0 1 N N N 17.228 16.296 26.786 -0.329 -0.522 0.889 H8 17W 27 17W H9 H9 H 0 1 N N N 17.433 17.615 27.988 -0.328 -0.524 -0.891 H9 17W 28 17W H10 H10 H 0 1 N N N 15.708 19.185 29.660 3.392 2.447 -0.002 H10 17W 29 17W H12 H12 H 0 1 N N N 11.835 20.770 26.212 3.964 -2.845 0.015 H12 17W 30 17W H13 H13 H 0 1 N N N 11.793 23.025 27.211 6.413 -2.678 0.004 H13 17W 31 17W H14 H14 H 0 1 N N N 13.280 23.610 29.077 7.511 -0.478 -0.013 H14 17W 32 17W H15 H15 H 0 1 N N N 14.859 21.965 30.014 6.168 1.581 0.001 H15 17W 33 # 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 17W C4 C3 DOUB Y N 1 17W C4 C5 SING Y N 2 17W N7 C3 SING Y N 3 17W N7 C8 DOUB Y N 4 17W C3 C2 SING Y N 5 17W C5 C6 DOUB Y N 6 17W C11 S10 SING N N 7 17W C11 C12 SING N N 8 17W S10 C8 SING N N 9 17W C8 N9 SING Y N 10 17W C6 C1 SING Y N 11 17W C2 N9 SING Y N 12 17W C2 C1 DOUB Y N 13 17W C12 O13 SING N N 14 17W O13 C14 SING N N 15 17W C14 C15 DOUB Y N 16 17W C14 C19 SING Y N 17 17W C15 C16 SING Y N 18 17W C19 C18 DOUB Y N 19 17W C16 C17 DOUB Y N 20 17W C18 C17 SING Y N 21 17W C19 H1 SING N N 22 17W C18 H2 SING N N 23 17W C17 H3 SING N N 24 17W C16 H4 SING N N 25 17W C15 H5 SING N N 26 17W C12 H6 SING N N 27 17W C12 H7 SING N N 28 17W C11 H8 SING N N 29 17W C11 H9 SING N N 30 17W N9 H10 SING N N 31 17W C4 H12 SING N N 32 17W C5 H13 SING N N 33 17W C6 H14 SING N N 34 17W C1 H15 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 17W SMILES ACDLabs 12.01 n2c1ccccc1nc2SCCOc3ccccc3 17W InChI InChI 1.03 "InChI=1S/C15H14N2OS/c1-2-6-12(7-3-1)18-10-11-19-15-16-13-8-4-5-9-14(13)17-15/h1-9H,10-11H2,(H,16,17)" 17W InChIKey InChI 1.03 UEYUFQWEHMSHIX-UHFFFAOYSA-N 17W SMILES_CANONICAL CACTVS 3.370 "C(CSc1[nH]c2ccccc2n1)Oc3ccccc3" 17W SMILES CACTVS 3.370 "C(CSc1[nH]c2ccccc2n1)Oc3ccccc3" 17W SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "c1ccc(cc1)OCCSc2[nH]c3ccccc3n2" 17W SMILES "OpenEye OEToolkits" 1.7.6 "c1ccc(cc1)OCCSc2[nH]c3ccccc3n2" # 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 17W "SYSTEMATIC NAME" ACDLabs 12.01 "2-[(2-phenoxyethyl)sulfanyl]-1H-benzimidazole" 17W "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "2-(2-phenoxyethylsulfanyl)-1H-benzimidazole" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 17W "Create component" 2012-10-29 RCSB 17W "Initial release" 2013-01-18 RCSB #