data_KQS # _chem_comp.id KQS _chem_comp.name "(3S)-3-(2-fluorophenyl)-N-((2-oxo-2,3-dihydro-1H-benzo[d]imidazol-5-yl)methyl)butanamide)" _chem_comp.type non-polymer _chem_comp.pdbx_type HETAIN _chem_comp.formula "C18 H18 F N3 O2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2015-08-25 _chem_comp.pdbx_modified_date 2015-09-18 _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 327.353 _chem_comp.one_letter_code ? _chem_comp.three_letter_code KQS _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 5ADZ _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site EBI # 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 KQS F F F 0 1 N N N 23.357 112.041 28.255 5.208 -0.517 2.071 F KQS 1 KQS C16 C16 C 0 1 Y N N 23.093 113.296 28.639 5.393 -0.779 0.758 C16 KQS 2 KQS C15 C15 C 0 1 Y N N 22.921 113.536 30.002 6.398 -1.643 0.359 C15 KQS 3 KQS C14 C14 C 0 1 Y N N 22.639 114.812 30.470 6.586 -1.911 -0.984 C14 KQS 4 KQS C13 C13 C 0 1 Y N N 22.519 115.872 29.577 5.771 -1.315 -1.928 C13 KQS 5 KQS C12 C12 C 0 1 Y N N 22.701 115.698 28.190 4.767 -0.452 -1.531 C12 KQS 6 KQS C11 C11 C 0 1 Y N N 22.979 114.425 27.649 4.574 -0.188 -0.188 C11 KQS 7 KQS C10 C10 C 0 1 N N S 23.152 114.201 26.165 3.476 0.749 0.245 C10 KQS 8 KQS C17 C17 C 0 1 N N N 21.892 114.583 25.380 3.705 2.127 -0.379 C17 KQS 9 KQS C9 C9 C 0 1 N N N 24.393 114.936 25.679 2.124 0.199 -0.216 C9 KQS 10 KQS C8 C8 C 0 1 N N N 25.000 114.369 24.405 1.018 1.069 0.322 C8 KQS 11 KQS O1 O1 O 0 1 N N N 25.462 113.261 24.423 1.283 2.034 1.006 O1 KQS 12 KQS N2 N2 N 0 1 N N N 25.051 115.142 23.314 -0.267 0.774 0.042 N2 KQS 13 KQS C7 C7 C 0 1 N N N 25.593 114.756 22.017 -1.343 1.620 0.565 C7 KQS 14 KQS C3 C3 C 0 1 Y N N 24.498 114.137 21.156 -2.674 1.078 0.111 C3 KQS 15 KQS C2 C2 C 0 1 Y N N 24.862 113.122 20.272 -3.339 0.149 0.887 C2 KQS 16 KQS C4 C4 C 0 1 Y N N 23.148 114.516 21.272 -3.227 1.517 -1.080 C4 KQS 17 KQS C5 C5 C 0 1 Y N N 22.140 113.918 20.495 -4.447 1.026 -1.504 C5 KQS 18 KQS C6 C6 C 0 1 Y N N 22.472 112.927 19.597 -5.119 0.090 -0.735 C6 KQS 19 KQS C1 C1 C 0 1 Y N N 23.897 112.509 19.483 -4.563 -0.350 0.469 C1 KQS 20 KQS N N N 0 1 N N N 23.975 111.544 18.543 -5.457 -1.270 1.012 N KQS 21 KQS N1 N1 N 0 1 N N N 21.764 112.186 18.708 -6.332 -0.578 -0.885 N1 KQS 22 KQS C C C 0 1 N N N 22.715 111.397 18.134 -6.506 -1.386 0.177 C KQS 23 KQS O O O 0 1 N N N 22.450 110.525 17.249 -7.467 -2.111 0.357 O KQS 24 KQS H15 H15 H 0 1 N N N 23.008 112.719 30.702 7.036 -2.108 1.097 H15 KQS 25 KQS H14 H14 H 0 1 N N N 22.513 114.982 31.529 7.370 -2.585 -1.295 H14 KQS 26 KQS H13 H13 H 0 1 N N N 22.280 116.854 29.957 5.919 -1.524 -2.978 H13 KQS 27 KQS H12 H12 H 0 1 N N N 22.627 116.551 27.532 4.131 0.013 -2.270 H12 KQS 28 KQS H10 H10 H 0 1 N N N 23.322 113.126 26.008 3.480 0.837 1.332 H10 KQS 29 KQS H171 H171 H 0 0 N N N 22.060 114.405 24.307 3.700 2.039 -1.465 H171 KQS 30 KQS H172 H172 H 0 0 N N N 21.046 113.971 25.725 2.910 2.804 -0.066 H172 KQS 31 KQS H173 H173 H 0 0 N N N 21.666 115.647 25.544 4.667 2.519 -0.051 H173 KQS 32 KQS H91C H91C H 0 0 N N N 24.121 115.985 25.493 2.086 0.194 -1.305 H91C KQS 33 KQS H92C H92C H 0 0 N N N 25.153 114.890 26.473 2.000 -0.818 0.156 H92C KQS 34 KQS H2 H2 H 0 1 N N N 24.684 116.069 23.396 -0.480 0.002 -0.506 H2 KQS 35 KQS H71C H71C H 0 0 N N N 25.995 115.646 21.511 -1.305 1.625 1.654 H71C KQS 36 KQS H72C H72C H 0 0 N N N 26.399 114.022 22.163 -1.219 2.637 0.192 H72C KQS 37 KQS HA HA H 0 1 N N N 25.894 112.812 20.201 -2.907 -0.188 1.817 HA KQS 38 KQS H4 H4 H 0 1 N N N 22.878 115.288 21.978 -2.703 2.247 -1.679 H4 KQS 39 KQS H5 H5 H 0 1 N N N 21.113 114.233 20.601 -4.876 1.372 -2.433 H5 KQS 40 KQS H1 H1 H 0 1 N N N 20.782 112.212 18.520 -6.948 -0.475 -1.627 H1 KQS 41 KQS H H H 0 1 N N N 24.788 111.054 18.227 -5.341 -1.747 1.849 H KQS 42 # 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 KQS F C16 SING N N 1 KQS C16 C15 SING Y N 2 KQS C16 C11 DOUB Y N 3 KQS C15 C14 DOUB Y N 4 KQS C14 C13 SING Y N 5 KQS C13 C12 DOUB Y N 6 KQS C12 C11 SING Y N 7 KQS C11 C10 SING N N 8 KQS C10 C17 SING N N 9 KQS C10 C9 SING N N 10 KQS C9 C8 SING N N 11 KQS C8 O1 DOUB N N 12 KQS C8 N2 SING N N 13 KQS N2 C7 SING N N 14 KQS C7 C3 SING N N 15 KQS C3 C2 SING Y N 16 KQS C3 C4 DOUB Y N 17 KQS C2 C1 DOUB Y N 18 KQS C4 C5 SING Y N 19 KQS C5 C6 DOUB Y N 20 KQS C6 C1 SING Y N 21 KQS C6 N1 SING N N 22 KQS C1 N SING N N 23 KQS N C SING N N 24 KQS N1 C SING N N 25 KQS C O DOUB N N 26 KQS C15 H15 SING N N 27 KQS C14 H14 SING N N 28 KQS C13 H13 SING N N 29 KQS C12 H12 SING N N 30 KQS C10 H10 SING N N 31 KQS C17 H171 SING N N 32 KQS C17 H172 SING N N 33 KQS C17 H173 SING N N 34 KQS C9 H91C SING N N 35 KQS C9 H92C SING N N 36 KQS N2 H2 SING N N 37 KQS C7 H71C SING N N 38 KQS C7 H72C SING N N 39 KQS C2 HA SING N N 40 KQS C4 H4 SING N N 41 KQS C5 H5 SING N N 42 KQS N1 H1 SING N N 43 KQS N H SING N N 44 # 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 KQS InChI InChI 1.03 "InChI=1S/C18H18FN3O2/c1-11(13-4-2-3-5-14(13)19)8-17(23)20-10-12-6-7-15-16(9-12)22-18(24)21-15/h2-7,9,11H,8,10H2,1H3,(H,20,23)(H2,21,22,24)/t11-/m0/s1" KQS InChIKey InChI 1.03 JYQMTEASQYBLAO-NSHDSACASA-N KQS SMILES_CANONICAL CACTVS 3.385 "C[C@@H](CC(=O)NCc1ccc2NC(=O)Nc2c1)c3ccccc3F" KQS SMILES CACTVS 3.385 "C[CH](CC(=O)NCc1ccc2NC(=O)Nc2c1)c3ccccc3F" KQS SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "C[C@@H](CC(=O)NCc1ccc2c(c1)NC(=O)N2)c3ccccc3F" KQS SMILES "OpenEye OEToolkits" 1.7.6 "CC(CC(=O)NCc1ccc2c(c1)NC(=O)N2)c3ccccc3F" # 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 KQS "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "(3S)-3-(2-fluorophenyl)-N-[(2-oxidanylidene-1,3-dihydrobenzimidazol-5-yl)methyl]butanamide" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site KQS "Create component" 2015-08-25 EBI KQS "Initial release" 2015-09-23 RCSB #