data_924 # _chem_comp.id 924 _chem_comp.name "1-[5-(4-aminothieno[3,2-c]pyridin-3-yl)-2,3-dihydro-1H-indol-1-yl]-2-phenylethanone" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C23 H19 N3 O S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2012-07-24 _chem_comp.pdbx_modified_date 2012-08-03 _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 385.481 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 924 _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 4G34 _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 924 N1 N1 N 0 1 N N N 47.018 -9.935 7.046 -2.090 -1.664 1.279 N1 924 1 924 C2 C2 C 0 1 Y N N 47.214 -10.619 8.244 -3.418 -1.647 0.874 C2 924 2 924 N3 N3 N 0 1 Y N N 46.867 -10.006 9.383 -4.235 -2.601 1.273 N3 924 3 924 C4 C4 C 0 1 Y N N 47.040 -10.630 10.546 -5.510 -2.632 0.916 C4 924 4 924 C5 C5 C 0 1 Y N N 47.562 -11.888 10.704 -6.042 -1.669 0.112 C5 924 5 924 C6 C6 C 0 1 Y N N 47.912 -12.504 9.525 -5.225 -0.625 -0.348 C6 924 6 924 S7 S7 S 0 1 Y N N 48.595 -14.078 9.405 -5.575 0.754 -1.377 S7 924 7 924 C8 C8 C 0 1 Y N N 48.658 -13.965 7.694 -3.924 1.337 -1.280 C8 924 8 924 C9 C9 C 0 1 Y N N 48.184 -12.758 7.222 -3.173 0.540 -0.522 C9 924 9 924 C10 C10 C 0 1 Y N N 48.147 -12.570 5.785 -1.736 0.795 -0.267 C10 924 10 924 C11 C11 C 0 1 Y N N 46.923 -12.434 5.151 -0.783 -0.170 -0.591 C11 924 11 924 C12 C12 C 0 1 Y N N 46.835 -12.309 3.780 0.551 0.070 -0.354 C12 924 12 924 C13 C13 C 0 1 Y N N 48.013 -12.323 3.067 0.963 1.279 0.213 C13 924 13 924 N14 N14 N 0 1 N N N 48.208 -12.213 1.683 2.255 1.712 0.531 N14 924 14 924 C15 C15 C 0 1 N N N 49.625 -12.282 1.392 2.207 3.056 1.111 C15 924 15 924 C16 C16 C 0 1 N N N 50.349 -12.439 2.718 0.717 3.436 1.126 C16 924 16 924 C17 C17 C 0 1 Y N N 49.224 -12.445 3.686 0.012 2.237 0.534 C17 924 17 924 C18 C18 C 0 1 Y N N 49.319 -12.580 5.051 -1.327 2.004 0.293 C18 924 18 924 C19 C19 C 0 1 N N N 47.203 -12.333 0.739 3.380 0.996 0.334 C19 924 19 924 O20 O20 O 0 1 N N N 46.008 -12.219 0.975 4.457 1.459 0.644 O20 924 20 924 C21 C21 C 0 1 N N N 47.682 -12.585 -0.660 3.299 -0.382 -0.273 C21 924 21 924 C22 C22 C 0 1 Y N N 47.683 -11.302 -1.408 4.685 -0.963 -0.386 C22 924 22 924 C23 C23 C 0 1 Y N N 48.878 -10.700 -1.739 5.210 -1.704 0.656 C23 924 23 924 C24 C24 C 0 1 Y N N 48.887 -9.502 -2.427 6.482 -2.237 0.553 C24 924 24 924 C25 C25 C 0 1 Y N N 47.698 -8.906 -2.789 7.228 -2.028 -0.591 C25 924 25 924 C26 C26 C 0 1 Y N N 46.500 -9.505 -2.463 6.703 -1.286 -1.633 C26 924 26 924 C27 C27 C 0 1 Y N N 46.495 -10.699 -1.772 5.429 -0.759 -1.533 C27 924 27 924 C28 C28 C 0 1 Y N N 47.751 -11.899 8.278 -3.884 -0.602 0.042 C28 924 28 924 HN1 HN1 H 0 1 N N N 46.624 -9.036 7.236 -1.572 -0.844 1.279 HN1 924 29 924 HN1A HN1A H 0 0 N N N 47.895 -9.822 6.579 -1.681 -2.496 1.566 HN1A 924 30 924 H4 H4 H 0 1 N N N 46.744 -10.101 11.440 -6.140 -3.435 1.269 H4 924 31 924 H5 H5 H 0 1 N N N 47.687 -12.355 11.670 -7.084 -1.709 -0.170 H5 924 32 924 H8 H8 H 0 1 N N N 49.029 -14.753 7.055 -3.562 2.228 -1.772 H8 924 33 924 H11 H11 H 0 1 N N N 46.019 -12.426 5.742 -1.092 -1.107 -1.029 H11 924 34 924 H12 H12 H 0 1 N N N 45.880 -12.204 3.286 1.285 -0.681 -0.606 H12 924 35 924 H15 H15 H 0 1 N N N 49.835 -13.145 0.744 2.604 3.045 2.126 H15 924 36 924 H16 H16 H 0 1 N N N 50.914 -13.382 2.756 0.379 3.609 2.148 H16 924 37 924 H18 H18 H 0 1 N N N 50.278 -12.690 5.535 -2.059 2.757 0.546 H18 924 38 924 H21 H21 H 0 1 N N N 48.702 -12.997 -0.632 2.687 -1.023 0.361 H21 924 39 924 H21A H21A H 0 0 N N N 47.011 -13.301 -1.157 2.851 -0.316 -1.265 H21A 924 40 924 H23 H23 H 0 1 N N N 49.811 -11.167 -1.459 4.627 -1.867 1.550 H23 924 41 924 H24 H24 H 0 1 N N N 49.826 -9.032 -2.681 6.892 -2.816 1.367 H24 924 42 924 H25 H25 H 0 1 N N N 47.705 -7.970 -3.328 8.222 -2.443 -0.672 H25 924 43 924 H26 H26 H 0 1 N N N 45.567 -9.041 -2.748 7.286 -1.123 -2.527 H26 924 44 924 H27 H27 H 0 1 N N N 45.556 -11.165 -1.514 5.019 -0.179 -2.346 H27 924 45 924 H181 H181 H 0 0 N N N 49.952 -11.359 0.891 2.769 3.755 0.492 H181 924 46 924 H19 H19 H 0 1 N N N 51.031 -11.596 2.903 0.544 4.320 0.512 H19 924 47 # 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 924 N1 C2 SING N N 1 924 N1 HN1 SING N N 2 924 N1 HN1A SING N N 3 924 C2 C28 DOUB Y N 4 924 C2 N3 SING Y N 5 924 N3 C4 DOUB Y N 6 924 C4 C5 SING Y N 7 924 C4 H4 SING N N 8 924 C5 H5 SING N N 9 924 C6 C5 DOUB Y N 10 924 S7 C6 SING Y N 11 924 C8 S7 SING Y N 12 924 C8 H8 SING N N 13 924 C9 C8 DOUB Y N 14 924 C9 C28 SING Y N 15 924 C10 C9 SING N N 16 924 C11 C10 SING Y N 17 924 C11 H11 SING N N 18 924 C12 C11 DOUB Y N 19 924 C12 H12 SING N N 20 924 C13 C12 SING Y N 21 924 C13 C17 DOUB Y N 22 924 N14 C13 SING N N 23 924 C15 N14 SING N N 24 924 C15 C16 SING N N 25 924 C15 H15 SING N N 26 924 C16 C17 SING N N 27 924 C16 H16 SING N N 28 924 C17 C18 SING Y N 29 924 C18 C10 DOUB Y N 30 924 C18 H18 SING N N 31 924 C19 N14 SING N N 32 924 C19 O20 DOUB N N 33 924 C21 C19 SING N N 34 924 C21 H21 SING N N 35 924 C21 H21A SING N N 36 924 C22 C21 SING N N 37 924 C23 C22 SING Y N 38 924 C23 H23 SING N N 39 924 C24 C23 DOUB Y N 40 924 C24 H24 SING N N 41 924 C25 C24 SING Y N 42 924 C25 C26 DOUB Y N 43 924 C25 H25 SING N N 44 924 C26 C27 SING Y N 45 924 C26 H26 SING N N 46 924 C27 C22 DOUB Y N 47 924 C27 H27 SING N N 48 924 C28 C6 SING Y N 49 924 C15 H181 SING N N 50 924 C16 H19 SING N N 51 # 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 924 SMILES ACDLabs 12.01 "O=C(N4c3ccc(c1c2c(sc1)ccnc2N)cc3CC4)Cc5ccccc5" 924 InChI InChI 1.03 "InChI=1S/C23H19N3OS/c24-23-22-18(14-28-20(22)8-10-25-23)16-6-7-19-17(13-16)9-11-26(19)21(27)12-15-4-2-1-3-5-15/h1-8,10,13-14H,9,11-12H2,(H2,24,25)" 924 InChIKey InChI 1.03 ZDMNFWRMUCKWCS-UHFFFAOYSA-N 924 SMILES_CANONICAL CACTVS 3.370 "Nc1nccc2scc(c3ccc4N(CCc4c3)C(=O)Cc5ccccc5)c12" 924 SMILES CACTVS 3.370 "Nc1nccc2scc(c3ccc4N(CCc4c3)C(=O)Cc5ccccc5)c12" 924 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "c1ccc(cc1)CC(=O)N2CCc3c2ccc(c3)c4csc5c4c(ncc5)N" 924 SMILES "OpenEye OEToolkits" 1.7.6 "c1ccc(cc1)CC(=O)N2CCc3c2ccc(c3)c4csc5c4c(ncc5)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 924 "SYSTEMATIC NAME" ACDLabs 12.01 "1-[5-(4-aminothieno[3,2-c]pyridin-3-yl)-2,3-dihydro-1H-indol-1-yl]-2-phenylethanone" 924 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "1-[5-(4-azanylthieno[3,2-c]pyridin-3-yl)-2,3-dihydroindol-1-yl]-2-phenyl-ethanone" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 924 "Create component" 2012-07-24 RCSB 924 "Other modification" 2012-07-24 RCSB #