data_96S # _chem_comp.id 96S _chem_comp.name "1-[(5-chloro-1H-imidazo[4,5-b]pyridin-2-yl)methyl]-4-[(2-chloro-4-methoxyphenyl)methyl]-3-ethyl-1,3-dihydro-2H-imidazol-2-one" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C20 H19 Cl2 N5 O2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2017-04-04 _chem_comp.pdbx_modified_date 2019-03-08 _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 432.303 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 96S _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 5VDX _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 96S CL CL1 CL 0 0 N N N -41.193 17.002 7.044 -2.091 -0.622 -2.656 CL 96S 1 96S O1 O1 O 0 1 N N N -45.920 13.291 9.888 0.081 3.275 1.739 O1 96S 2 96S C19 C1 C 0 1 N N N -44.785 13.427 9.496 -0.554 2.772 0.830 C19 96S 3 96S N N1 N 0 1 N N N -44.395 13.890 8.272 -1.812 2.296 0.913 N 96S 4 96S C1 C2 C 0 1 N N N -45.343 14.368 7.264 -2.655 2.294 2.111 C1 96S 5 96S C C3 C 0 1 N N N -45.892 13.246 6.465 -3.462 3.592 2.169 C 96S 6 96S N1 N2 N 0 1 N N N -43.656 13.112 10.163 -0.123 2.598 -0.435 N1 96S 7 96S C12 C4 C 0 1 N N N -43.672 12.579 11.515 1.191 2.982 -0.957 C12 96S 8 96S C13 C5 C 0 1 Y N N -43.584 13.642 12.554 2.154 1.836 -0.786 C13 96S 9 96S N4 N3 N 0 1 Y N N -42.440 14.287 12.834 2.437 0.909 -1.738 N4 96S 10 96S C18 C6 C 0 1 Y N N -42.736 15.227 13.782 3.359 0.035 -1.197 C18 96S 11 96S C17 C7 C 0 1 Y N N -42.000 16.222 14.403 4.019 -1.094 -1.666 C17 96S 12 96S C16 C8 C 0 1 Y N N -42.667 17.052 15.275 4.902 -1.735 -0.816 C16 96S 13 96S C15 C9 C 0 1 Y N N -44.001 16.822 15.460 5.100 -1.238 0.465 C15 96S 14 96S CL1 CL2 CL 0 0 N N N -44.885 17.838 16.545 6.208 -2.047 1.528 CL1 96S 15 96S N3 N4 N 0 1 Y N N -44.714 15.879 14.873 4.465 -0.167 0.890 N3 96S 16 96S C14 C10 C 0 1 Y N N -44.055 15.089 14.025 3.605 0.487 0.111 C14 96S 17 96S N2 N5 N 0 1 Y N N -44.598 14.086 13.260 2.839 1.592 0.294 N2 96S 18 96S C11 C11 C 0 1 N N N -42.613 13.372 9.356 -1.141 1.993 -1.156 C11 96S 19 96S C2 C12 C 0 1 N N N -43.043 13.842 8.177 -2.170 1.809 -0.336 C2 96S 20 96S C3 C13 C 0 1 N N N -42.306 14.187 6.920 -3.493 1.185 -0.698 C3 96S 21 96S C4 C14 C 0 1 Y N N -40.814 14.346 7.086 -3.469 -0.282 -0.350 C4 96S 22 96S C10 C15 C 0 1 Y N N -40.214 15.594 7.082 -2.845 -1.182 -1.196 C10 96S 23 96S C9 C16 C 0 1 Y N N -38.856 15.763 7.187 -2.822 -2.527 -0.878 C9 96S 24 96S C7 C17 C 0 1 Y N N -38.052 14.656 7.344 -3.424 -2.974 0.289 C7 96S 25 96S O O2 O 0 1 N N N -36.713 14.698 7.583 -3.403 -4.296 0.603 O 96S 26 96S C8 C18 C 0 1 N N N -36.057 15.954 7.584 -4.043 -4.683 1.820 C8 96S 27 96S C6 C19 C 0 1 Y N N -38.609 13.399 7.352 -4.049 -2.068 1.135 C6 96S 28 96S C5 C20 C 0 1 Y N N -39.975 13.250 7.223 -4.065 -0.724 0.816 C5 96S 29 96S H1 H1 H 0 1 N N N -44.827 15.068 6.591 -3.336 1.444 2.075 H1 96S 30 96S H2 H2 H 0 1 N N N -46.171 14.887 7.769 -2.025 2.218 2.998 H2 96S 31 96S H3 H3 H 0 1 N N N -46.599 13.638 5.719 -2.781 4.443 2.205 H3 96S 32 96S H4 H4 H 0 1 N N N -45.070 12.724 5.953 -4.091 3.669 1.283 H4 96S 33 96S H5 H5 H 0 1 N N N -46.414 12.543 7.131 -4.089 3.591 3.061 H5 96S 34 96S H6 H6 H 0 1 N N N -44.608 12.020 11.662 1.103 3.228 -2.016 H6 96S 35 96S H7 H7 H 0 1 N N N -42.816 11.898 11.635 1.559 3.851 -0.411 H7 96S 36 96S H8 H8 H 0 1 N N N -41.543 14.113 12.427 2.062 0.868 -2.632 H8 96S 37 96S H9 H9 H 0 1 N N N -40.944 16.342 14.211 3.847 -1.461 -2.667 H9 96S 38 96S H10 H10 H 0 1 N N N -42.157 17.852 15.792 5.433 -2.616 -1.146 H10 96S 39 96S H12 H12 H 0 1 N N N -41.576 13.223 9.620 -1.106 1.722 -2.201 H12 96S 40 96S H13 H13 H 0 1 N N N -42.711 15.135 6.535 -4.291 1.677 -0.142 H13 96S 41 96S H14 H14 H 0 1 N N N -42.486 13.387 6.187 -3.669 1.301 -1.767 H14 96S 42 96S H15 H15 H 0 1 N N N -38.423 16.752 7.147 -2.336 -3.230 -1.538 H15 96S 43 96S H16 H16 H 0 1 N N N -34.987 15.809 7.792 -3.568 -4.175 2.659 H16 96S 44 96S H17 H17 H 0 1 N N N -36.178 16.432 6.600 -5.097 -4.409 1.780 H17 96S 45 96S H18 H18 H 0 1 N N N -36.497 16.597 8.360 -3.953 -5.762 1.951 H18 96S 46 96S H19 H19 H 0 1 N N N -37.978 12.529 7.459 -4.518 -2.414 2.044 H19 96S 47 96S H20 H20 H 0 1 N N N -40.400 12.257 7.229 -4.547 -0.019 1.477 H20 96S 48 # # 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 96S C C1 SING N N 1 96S C3 C4 SING N N 2 96S C3 C2 SING N N 3 96S CL C10 SING N N 4 96S C10 C4 DOUB Y N 5 96S C10 C9 SING Y N 6 96S C4 C5 SING Y N 7 96S C9 C7 DOUB Y N 8 96S C5 C6 DOUB Y N 9 96S C1 N SING N N 10 96S C7 C6 SING Y N 11 96S C7 O SING N N 12 96S O C8 SING N N 13 96S C2 N SING N N 14 96S C2 C11 DOUB N N 15 96S N C19 SING N N 16 96S C11 N1 SING N N 17 96S C19 O1 DOUB N N 18 96S C19 N1 SING N N 19 96S N1 C12 SING N N 20 96S C12 C13 SING N N 21 96S C13 N4 SING Y N 22 96S C13 N2 DOUB Y N 23 96S N4 C18 SING Y N 24 96S N2 C14 SING Y N 25 96S C18 C14 DOUB Y N 26 96S C18 C17 SING Y N 27 96S C14 N3 SING Y N 28 96S C17 C16 DOUB Y N 29 96S N3 C15 DOUB Y N 30 96S C16 C15 SING Y N 31 96S C15 CL1 SING N N 32 96S C1 H1 SING N N 33 96S C1 H2 SING N N 34 96S C H3 SING N N 35 96S C H4 SING N N 36 96S C H5 SING N N 37 96S C12 H6 SING N N 38 96S C12 H7 SING N N 39 96S N4 H8 SING N N 40 96S C17 H9 SING N N 41 96S C16 H10 SING N N 42 96S C11 H12 SING N N 43 96S C3 H13 SING N N 44 96S C3 H14 SING N N 45 96S C9 H15 SING N N 46 96S C8 H16 SING N N 47 96S C8 H17 SING N N 48 96S C8 H18 SING N N 49 96S C6 H19 SING N N 50 96S C5 H20 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 96S SMILES ACDLabs 12.01 "Clc4c(CC=3N(C(=O)N(Cc2nc1c(nc(cc1)Cl)n2)C=3)CC)ccc(c4)OC" 96S InChI InChI 1.03 "InChI=1S/C20H19Cl2N5O2/c1-3-27-13(8-12-4-5-14(29-2)9-15(12)21)10-26(20(27)28)11-18-23-16-6-7-17(22)24-19(16)25-18/h4-7,9-10H,3,8,11H2,1-2H3,(H,23,24,25)" 96S InChIKey InChI 1.03 RDYREYRDYHMQKI-UHFFFAOYSA-N 96S SMILES_CANONICAL CACTVS 3.385 "CCN1C(=O)N(Cc2[nH]c3ccc(Cl)nc3n2)C=C1Cc4ccc(OC)cc4Cl" 96S SMILES CACTVS 3.385 "CCN1C(=O)N(Cc2[nH]c3ccc(Cl)nc3n2)C=C1Cc4ccc(OC)cc4Cl" 96S SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "CCN1C(=CN(C1=O)Cc2[nH]c3ccc(nc3n2)Cl)Cc4ccc(cc4Cl)OC" 96S SMILES "OpenEye OEToolkits" 2.0.6 "CCN1C(=CN(C1=O)Cc2[nH]c3ccc(nc3n2)Cl)Cc4ccc(cc4Cl)OC" # # 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 96S "SYSTEMATIC NAME" ACDLabs 12.01 "1-[(5-chloro-1H-imidazo[4,5-b]pyridin-2-yl)methyl]-4-[(2-chloro-4-methoxyphenyl)methyl]-3-ethyl-1,3-dihydro-2H-imidazol-2-one" 96S "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "1-[(5-chloranyl-1~{H}-imidazo[4,5-b]pyridin-2-yl)methyl]-4-[(2-chloranyl-4-methoxy-phenyl)methyl]-3-ethyl-imidazol-2-one" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 96S "Create component" 2017-04-04 RCSB 96S "Initial release" 2019-03-13 RCSB ##