data_UGJ # _chem_comp.id UGJ _chem_comp.name "3,6-Diamino-4-(2-chlorophenyl)thieno[2,3-b]pyridine-2,5-dicarbonitrile" _chem_comp.type non-polymer _chem_comp.pdbx_type HETAIN _chem_comp.formula "C15 H8 Cl N5 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2012-11-27 _chem_comp.pdbx_modified_date 2014-09-05 _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 325.776 _chem_comp.one_letter_code ? _chem_comp.three_letter_code UGJ _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 3ZDI _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 UGJ N01 N01 N 0 1 N N N -8.988 -7.996 7.149 1.105 2.147 -0.329 N01 UGJ 1 UGJ C02 C02 C 0 1 Y N N -9.783 -6.811 7.239 1.666 0.880 -0.209 C02 UGJ 2 UGJ C03 C03 C 0 1 Y N N -10.562 -6.277 6.163 3.001 0.672 -0.085 C03 UGJ 3 UGJ S04 S04 S 0 1 Y N N -11.332 -4.892 6.678 3.362 -1.038 0.044 S04 UGJ 4 UGJ C05 C05 C 0 1 Y N N -10.782 -4.822 8.247 1.663 -1.484 -0.074 C05 UGJ 5 UGJ C06 C06 C 0 1 Y N N -9.946 -5.918 8.442 0.873 -0.335 -0.201 C06 UGJ 6 UGJ C07 C07 C 0 1 Y N N -9.348 -6.081 9.718 -0.537 -0.485 -0.305 C07 UGJ 7 UGJ C08 C08 C 0 1 Y N N -8.436 -7.213 10.037 -1.415 0.697 -0.446 C08 UGJ 8 UGJ C09 C09 C 0 1 Y N N -8.952 -8.409 10.515 -1.734 1.186 -1.714 C09 UGJ 9 UGJ C10 C10 C 0 1 Y N N -8.098 -9.461 10.814 -2.553 2.289 -1.839 C10 UGJ 10 UGJ C11 C11 C 0 1 Y N N -6.731 -9.315 10.633 -3.058 2.911 -0.710 C11 UGJ 11 UGJ C12 C12 C 0 1 Y N N -6.214 -8.119 10.157 -2.746 2.433 0.549 C12 UGJ 12 UGJ C13 C13 C 0 1 Y N N -7.067 -7.068 9.856 -1.932 1.326 0.688 C13 UGJ 13 UGJ CL CL CL 0 0 N N N -6.421 -5.580 9.257 -1.547 0.722 2.270 CL UGJ 14 UGJ C15 C15 C 0 1 Y N N -9.627 -5.137 10.715 -1.077 -1.780 -0.272 C15 UGJ 15 UGJ C16 C16 C 0 1 N N N -9.013 -5.283 12.067 -2.491 -1.982 -0.374 C16 UGJ 16 UGJ N17 N17 N 0 1 N N N -8.544 -5.393 13.103 -3.613 -2.142 -0.455 N17 UGJ 17 UGJ C18 C18 C 0 1 Y N N -10.479 -4.059 10.445 -0.204 -2.877 -0.137 C18 UGJ 18 UGJ N19 N19 N 0 1 N N N -10.769 -3.092 11.458 -0.720 -4.160 -0.102 N19 UGJ 19 UGJ N20 N20 N 0 1 Y N N -11.033 -3.927 9.228 1.097 -2.697 -0.052 N20 UGJ 20 UGJ C21 C21 C 0 1 N N N -10.667 -6.869 4.799 3.985 1.713 -0.062 C21 UGJ 21 UGJ N22 N22 N 0 1 N N N -10.746 -7.323 3.756 4.765 2.538 -0.044 N22 UGJ 22 UGJ H011 H011 H 0 0 N N N -8.539 -8.164 8.027 1.676 2.932 -0.325 H011 UGJ 23 UGJ H012 H012 H 0 0 N N N -9.574 -8.773 6.919 0.145 2.246 -0.419 H012 UGJ 24 UGJ H09 H09 H 0 1 N N N -10.017 -8.521 10.654 -1.341 0.702 -2.596 H09 UGJ 25 UGJ H10 H10 H 0 1 N N N -8.498 -10.392 11.187 -2.801 2.668 -2.819 H10 UGJ 26 UGJ H11 H11 H 0 1 N N N -6.067 -10.135 10.863 -3.699 3.774 -0.814 H11 UGJ 27 UGJ H12 H12 H 0 1 N N N -5.149 -8.007 10.021 -3.144 2.923 1.426 H12 UGJ 28 UGJ H191 H191 H 0 0 N N N -11.391 -2.400 11.091 -1.677 -4.300 -0.171 H191 UGJ 29 UGJ H192 H192 H 0 0 N N N -11.199 -3.546 12.239 -0.124 -4.920 -0.009 H192 UGJ 30 # 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 UGJ N01 C02 SING N N 1 UGJ C02 C03 DOUB Y N 2 UGJ C02 C06 SING Y N 3 UGJ C03 S04 SING Y N 4 UGJ C03 C21 SING N N 5 UGJ S04 C05 SING Y N 6 UGJ C05 C06 SING Y N 7 UGJ C05 N20 DOUB Y N 8 UGJ C06 C07 DOUB Y N 9 UGJ C07 C08 SING N N 10 UGJ C07 C15 SING Y N 11 UGJ C08 C09 SING Y N 12 UGJ C08 C13 DOUB Y N 13 UGJ C09 C10 DOUB Y N 14 UGJ C10 C11 SING Y N 15 UGJ C11 C12 DOUB Y N 16 UGJ C12 C13 SING Y N 17 UGJ C13 CL SING N N 18 UGJ C15 C16 SING N N 19 UGJ C15 C18 DOUB Y N 20 UGJ C16 N17 TRIP N N 21 UGJ C18 N19 SING N N 22 UGJ C18 N20 SING Y N 23 UGJ C21 N22 TRIP N N 24 UGJ N01 H011 SING N N 25 UGJ N01 H012 SING N N 26 UGJ C09 H09 SING N N 27 UGJ C10 H10 SING N N 28 UGJ C11 H11 SING N N 29 UGJ C12 H12 SING N N 30 UGJ N19 H191 SING N N 31 UGJ N19 H192 SING N N 32 # 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 UGJ SMILES ACDLabs 12.01 "Clc3ccccc3c1c(C#N)c(nc2sc(C#N)c(c12)N)N" UGJ InChI InChI 1.03 "InChI=1S/C15H8ClN5S/c16-9-4-2-1-3-7(9)11-8(5-17)14(20)21-15-12(11)13(19)10(6-18)22-15/h1-4H,19H2,(H2,20,21)" UGJ InChIKey InChI 1.03 ZYCDWPCMXHYGRS-UHFFFAOYSA-N UGJ SMILES_CANONICAL CACTVS 3.385 "Nc1nc2sc(C#N)c(N)c2c(c3ccccc3Cl)c1C#N" UGJ SMILES CACTVS 3.385 "Nc1nc2sc(C#N)c(N)c2c(c3ccccc3Cl)c1C#N" UGJ SMILES_CANONICAL "OpenEye OEToolkits" 1.9.2 "c1ccc(c(c1)c2c(c(nc3c2c(c(s3)C#N)N)N)C#N)Cl" UGJ SMILES "OpenEye OEToolkits" 1.9.2 "c1ccc(c(c1)c2c(c(nc3c2c(c(s3)C#N)N)N)C#N)Cl" # 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 UGJ "SYSTEMATIC NAME" ACDLabs 12.01 "3,6-diamino-4-(2-chlorophenyl)thieno[2,3-b]pyridine-2,5-dicarbonitrile" UGJ "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.9.2 "3,6-bis(azanyl)-4-(2-chlorophenyl)thieno[2,3-b]pyridine-2,5-dicarbonitrile" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site UGJ "Create component" 2012-11-27 EBI UGJ "Initial release" 2012-12-21 RCSB UGJ "Modify descriptor" 2014-09-05 RCSB #