data_JE7 # _chem_comp.id JE7 _chem_comp.name "5-[(2,3-dichlorophenyl)sulfanyl]-3H-imidazo[4,5-b]pyridin-2-amine" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C12 H8 Cl2 N4 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2018-09-05 _chem_comp.pdbx_modified_date 2019-02-08 _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 311.190 _chem_comp.one_letter_code ? _chem_comp.three_letter_code JE7 _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 6MDD _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 JE7 C1 C1 C 0 1 Y N N 22.462 41.681 3.793 2.248 -0.272 -0.290 C1 JE7 1 JE7 C2 C2 C 0 1 Y N N 23.451 40.695 3.778 3.368 0.376 0.254 C2 JE7 2 JE7 C12 C3 C 0 1 Y N N 18.587 40.468 5.711 -1.667 1.105 -0.678 C12 JE7 3 JE7 C13 C4 C 0 1 Y N N 17.424 40.914 6.353 -2.108 0.137 0.218 C13 JE7 4 JE7 C14 C5 C 0 1 Y N N 18.537 40.014 4.369 -2.062 1.047 -2.008 C14 JE7 5 JE7 C15 C6 C 0 1 Y N N 16.221 40.972 5.653 -2.933 -0.882 -0.220 C15 JE7 6 JE7 C17 C7 C 0 1 Y N N 17.327 40.081 3.660 -2.892 0.030 -2.438 C17 JE7 7 JE7 C18 C8 C 0 1 Y N N 16.176 40.593 4.297 -3.320 -0.939 -1.548 C18 JE7 8 JE7 C5 C9 C 0 1 Y N N 23.424 39.567 4.620 3.243 1.698 0.695 C5 JE7 9 JE7 C7 C10 C 0 1 Y N N 21.369 40.512 5.509 0.951 1.612 0.026 C7 JE7 10 JE7 C8 C11 C 0 1 Y N N 23.949 42.210 2.349 3.992 -1.638 -0.295 C8 JE7 11 JE7 C9 C12 C 0 1 Y N N 22.346 39.499 5.521 2.024 2.311 0.576 C9 JE7 12 JE7 N11 N1 N 0 1 N N N 24.611 42.857 1.428 4.778 -2.758 -0.479 N11 JE7 13 JE7 N3 N2 N 0 1 Y N N 21.428 41.582 4.666 1.088 0.361 -0.384 N3 JE7 14 JE7 N4 N3 N 0 1 Y N N 22.825 42.619 2.880 2.669 -1.545 -0.626 N4 JE7 15 JE7 N6 N4 N 0 1 Y N N 24.310 41.086 2.827 4.401 -0.508 0.223 N6 JE7 16 JE7 S10 S1 S 0 1 N N N 20.067 40.471 6.694 -0.615 2.405 -0.125 S10 JE7 17 JE7 CL2 CL1 CL 0 0 N N N 17.468 41.457 8.022 -1.622 0.207 1.883 CL2 JE7 18 JE7 CL1 CL2 CL 0 0 N N N 14.821 41.583 6.508 -3.485 -2.092 0.896 CL1 JE7 19 JE7 H1 H1 H 0 1 N N N 19.424 39.619 3.895 -1.722 1.798 -2.706 H1 JE7 20 JE7 H2 H2 H 0 1 N N N 17.277 39.743 2.635 -3.195 -0.017 -3.473 H2 JE7 21 JE7 H3 H3 H 0 1 N N N 15.255 40.695 3.741 -3.968 -1.733 -1.888 H3 JE7 22 JE7 H4 H4 H 0 1 N N N 24.184 38.801 4.577 4.087 2.222 1.118 H4 JE7 23 JE7 H5 H5 H 0 1 N N N 22.269 38.676 6.216 1.894 3.331 0.907 H5 JE7 24 JE7 H6 H6 H 0 1 N N N 25.424 42.334 1.172 5.712 -2.743 -0.216 H6 JE7 25 JE7 H7 H7 H 0 1 N N N 24.028 42.982 0.625 4.397 -3.559 -0.871 H7 JE7 26 JE7 H8 H8 H 0 1 N N N 22.330 43.459 2.657 2.126 -2.242 -1.026 H8 JE7 27 # 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 JE7 N11 C8 SING N N 1 JE7 C8 N6 DOUB Y N 2 JE7 C8 N4 SING Y N 3 JE7 N6 C2 SING Y N 4 JE7 N4 C1 SING Y N 5 JE7 C17 C18 DOUB Y N 6 JE7 C17 C14 SING Y N 7 JE7 C2 C1 DOUB Y N 8 JE7 C2 C5 SING Y N 9 JE7 C1 N3 SING Y N 10 JE7 C18 C15 SING Y N 11 JE7 C14 C12 DOUB Y N 12 JE7 C5 C9 DOUB Y N 13 JE7 N3 C7 DOUB Y N 14 JE7 C7 C9 SING Y N 15 JE7 C7 S10 SING N N 16 JE7 C15 C13 DOUB Y N 17 JE7 C15 CL1 SING N N 18 JE7 C12 C13 SING Y N 19 JE7 C12 S10 SING N N 20 JE7 C13 CL2 SING N N 21 JE7 C14 H1 SING N N 22 JE7 C17 H2 SING N N 23 JE7 C18 H3 SING N N 24 JE7 C5 H4 SING N N 25 JE7 C9 H5 SING N N 26 JE7 N11 H6 SING N N 27 JE7 N11 H7 SING N N 28 JE7 N4 H8 SING N N 29 # 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 JE7 SMILES ACDLabs 12.01 "c12nc(ccc1nc(n2)N)Sc3c(Cl)c(Cl)ccc3" JE7 InChI InChI 1.03 "InChI=1S/C12H8Cl2N4S/c13-6-2-1-3-8(10(6)14)19-9-5-4-7-11(17-9)18-12(15)16-7/h1-5H,(H3,15,16,17,18)" JE7 InChIKey InChI 1.03 CYJMENLWUXOKNT-UHFFFAOYSA-N JE7 SMILES_CANONICAL CACTVS 3.385 "Nc1[nH]c2nc(Sc3cccc(Cl)c3Cl)ccc2n1" JE7 SMILES CACTVS 3.385 "Nc1[nH]c2nc(Sc3cccc(Cl)c3Cl)ccc2n1" JE7 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "c1cc(c(c(c1)Cl)Cl)Sc2ccc3c(n2)[nH]c(n3)N" JE7 SMILES "OpenEye OEToolkits" 2.0.6 "c1cc(c(c(c1)Cl)Cl)Sc2ccc3c(n2)[nH]c(n3)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 JE7 "SYSTEMATIC NAME" ACDLabs 12.01 "5-[(2,3-dichlorophenyl)sulfanyl]-3H-imidazo[4,5-b]pyridin-2-amine" JE7 "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "5-[2,3-bis(chloranyl)phenyl]sulfanyl-3~{H}-imidazo[4,5-b]pyridin-2-amine" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site JE7 "Create component" 2018-09-05 RCSB JE7 "Initial release" 2019-02-13 RCSB #