data_738 # _chem_comp.id 738 _chem_comp.name "N-(3-cyano-4,5,6,7-tetrahydro-1-benzothien-2-yl)-2-fluorobenzamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C16 H13 F 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 2006-12-07 _chem_comp.pdbx_modified_date 2011-06-04 _chem_comp.pdbx_ambiguous_flag ? _chem_comp.pdbx_release_status REL _chem_comp.pdbx_replaced_by ? _chem_comp.pdbx_replaces ? _chem_comp.formula_weight 300.351 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 738 _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag N _chem_comp.pdbx_ideal_coordinates_details "OpenEye/OEToolkits V1.4.2" _chem_comp.pdbx_ideal_coordinates_missing_flag N _chem_comp.pdbx_model_coordinates_db_code ? _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 738 F19 F19 F 0 1 N N N 19.545 10.426 35.794 -0.004 2.009 -1.872 F19 738 1 738 C16 C16 C 0 1 Y N N 18.907 11.491 35.297 0.503 2.913 -1.022 C16 738 2 738 C18 C18 C 0 1 Y N N 17.899 12.062 36.052 0.440 4.269 -1.345 C18 738 3 738 C21 C21 C 0 1 Y N N 17.192 13.153 35.579 0.963 5.220 -0.469 C21 738 4 738 C20 C20 C 0 1 Y N N 17.501 13.703 34.346 1.550 4.815 0.730 C20 738 5 738 C17 C17 C 0 1 Y N N 18.517 13.142 33.579 1.613 3.460 1.053 C17 738 6 738 C14 C14 C 0 1 Y N N 19.223 12.028 34.045 1.089 2.527 0.173 C14 738 7 738 C13 C13 C 0 1 N N N 20.290 11.467 33.184 1.158 1.097 0.518 C13 738 8 738 O15 O15 O 0 1 N N N 21.049 12.226 32.627 2.057 0.661 1.235 O15 738 9 738 N10 N10 N 0 1 N N N 20.378 10.082 33.027 0.108 0.280 0.004 N10 738 10 738 C5 C5 C 0 1 Y N N 21.310 9.322 32.260 -0.114 -1.060 0.180 C5 738 11 738 C2 C2 C 0 1 Y N N 21.272 7.945 32.053 -1.107 -1.891 -0.292 C2 738 12 738 C6 C6 C 0 1 N N N 20.262 7.091 32.584 -2.169 -1.429 -1.132 C6 738 13 738 N11 N11 N 0 1 N N N 19.403 6.442 33.020 -3.030 -1.054 -1.813 N11 738 14 738 S7 S7 S 0 1 Y N N 22.608 9.914 31.498 1.020 -1.898 1.152 S7 738 15 738 C3 C3 C 0 1 Y N N 23.157 8.554 30.867 0.189 -3.369 0.940 C3 738 16 738 C8 C8 C 0 1 N N N 24.382 8.415 30.005 0.641 -4.641 1.587 C8 738 17 738 C12 C12 C 0 1 N N N 24.378 7.057 29.276 -0.064 -5.850 0.953 C12 738 18 738 C9 C9 C 0 1 N N N 24.003 5.895 30.220 -1.565 -5.594 0.753 C9 738 19 738 C4 C4 C 0 1 N N N 22.586 6.070 30.826 -1.816 -4.402 -0.185 C4 738 20 738 C1 C1 C 0 1 Y N N 22.330 7.506 31.256 -0.938 -3.237 0.151 C1 738 21 738 H18 H18 H 0 1 N N N 17.661 11.652 37.022 -0.017 4.584 -2.279 H18 738 22 738 H21 H21 H 0 1 N N N 16.396 13.577 36.173 0.914 6.275 -0.721 H21 738 23 738 H20 H20 H 0 1 N N N 16.957 14.562 33.982 1.958 5.556 1.412 H20 738 24 738 H17 H17 H 0 1 N N N 18.762 13.569 32.618 2.073 3.157 1.990 H17 738 25 738 HN10 HN10 H 0 0 N N N 19.692 9.549 33.521 -0.588 0.772 -0.589 HN10 738 26 738 H81 1H8 H 0 1 N N N 25.278 8.481 30.639 1.726 -4.765 1.497 H81 738 27 738 H82 2H8 H 0 1 N N N 24.384 9.221 29.257 0.399 -4.600 2.657 H82 738 28 738 H121 1H12 H 0 0 N N N 23.642 7.098 28.460 0.393 -6.072 -0.020 H121 738 29 738 H122 2H12 H 0 0 N N N 25.393 6.872 28.894 0.085 -6.733 1.585 H122 738 30 738 H91 1H9 H 0 1 N N N 24.026 4.956 29.647 -2.028 -5.398 1.729 H91 738 31 738 H92 2H9 H 0 1 N N N 24.728 5.881 31.047 -2.046 -6.489 0.343 H92 738 32 738 H41 1H4 H 0 1 N N N 21.841 5.791 30.067 -2.871 -4.111 -0.133 H41 738 33 738 H42 2H4 H 0 1 N N N 22.511 5.427 31.715 -1.610 -4.705 -1.219 H42 738 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 738 C12 C8 SING N N 1 738 C12 C9 SING N N 2 738 C8 C3 SING N N 3 738 C9 C4 SING N N 4 738 C4 C1 SING N N 5 738 C3 C1 DOUB Y N 6 738 C3 S7 SING Y N 7 738 C1 C2 SING Y N 8 738 S7 C5 SING Y N 9 738 C2 C5 DOUB Y N 10 738 C2 C6 SING N N 11 738 C5 N10 SING N N 12 738 C6 N11 TRIP N N 13 738 O15 C13 DOUB N N 14 738 N10 C13 SING N N 15 738 C13 C14 SING N N 16 738 C17 C14 DOUB Y N 17 738 C17 C20 SING Y N 18 738 C14 C16 SING Y N 19 738 C20 C21 DOUB Y N 20 738 C16 F19 SING N N 21 738 C16 C18 DOUB Y N 22 738 C21 C18 SING Y N 23 738 C18 H18 SING N N 24 738 C21 H21 SING N N 25 738 C20 H20 SING N N 26 738 C17 H17 SING N N 27 738 N10 HN10 SING N N 28 738 C8 H81 SING N N 29 738 C8 H82 SING N N 30 738 C12 H121 SING N N 31 738 C12 H122 SING N N 32 738 C9 H91 SING N N 33 738 C9 H92 SING N N 34 738 C4 H41 SING N N 35 738 C4 H42 SING N N 36 # 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 738 SMILES ACDLabs 10.04 "Fc1ccccc1C(=O)Nc2sc3c(c2C#N)CCCC3" 738 SMILES_CANONICAL CACTVS 3.341 "Fc1ccccc1C(=O)Nc2sc3CCCCc3c2C#N" 738 SMILES CACTVS 3.341 "Fc1ccccc1C(=O)Nc2sc3CCCCc3c2C#N" 738 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "c1ccc(c(c1)C(=O)Nc2c(c3c(s2)CCCC3)C#N)F" 738 SMILES "OpenEye OEToolkits" 1.5.0 "c1ccc(c(c1)C(=O)Nc2c(c3c(s2)CCCC3)C#N)F" 738 InChI InChI 1.03 "InChI=1S/C16H13FN2OS/c17-13-7-3-1-6-11(13)15(20)19-16-12(9-18)10-5-2-4-8-14(10)21-16/h1,3,6-7H,2,4-5,8H2,(H,19,20)" 738 InChIKey InChI 1.03 YVYPYORTKAIUGJ-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 738 "SYSTEMATIC NAME" ACDLabs 10.04 "N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-fluorobenzamide" 738 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-fluoro-benzamide" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 738 "Create component" 2006-12-07 RCSB 738 "Modify descriptor" 2011-06-04 RCSB #