data_AJB # _chem_comp.id AJB _chem_comp.name "2-amino-N-(4-methyl-1,3-thiazol-2-yl)-5-[(4-methyl-4H-1,2,4-triazol-3-yl)sulfanyl]benzamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C14 H14 N6 O S2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms "2-amino-5-(4-methyl-4H-[1,2,4]triazole-3-yl-sulfanyl)-N-(4-methyl-thiazole-2-yl)benzamide" _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2009-01-08 _chem_comp.pdbx_modified_date 2020-06-17 _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 346.431 _chem_comp.one_letter_code ? _chem_comp.three_letter_code AJB _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 3FR0 _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site PDBJ # # 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 AJB C4 C4 C 0 1 Y N N 41.035 16.021 64.639 1.482 -3.196 0.032 C4 AJB 1 AJB C5 C5 C 0 1 Y N N 39.626 15.702 62.247 0.754 -0.604 -0.678 C5 AJB 2 AJB C6 C6 C 0 1 Y N N 35.776 20.065 59.767 -5.668 1.009 0.234 C6 AJB 3 AJB C7 C7 C 0 1 Y N N 44.266 11.936 62.033 4.873 2.046 1.529 C7 AJB 4 AJB C8 C8 C 0 1 Y N N 36.539 19.559 58.739 -4.968 2.085 -0.129 C8 AJB 5 AJB C10 C10 C 0 1 Y N N 40.105 17.003 64.254 0.162 -2.790 0.177 C10 AJB 6 AJB C13 C13 C 0 1 Y N N 42.411 12.983 61.640 3.832 0.821 0.060 C13 AJB 7 AJB C1 C1 C 0 1 N N N 36.278 19.734 57.305 -5.599 3.441 -0.318 C1 AJB 8 AJB C2 C2 C 0 1 N N N 42.231 10.864 62.982 5.543 2.434 -0.887 C2 AJB 9 AJB C3 C3 C 0 1 Y N N 41.258 14.883 63.832 2.427 -2.320 -0.461 C3 AJB 10 AJB C9 C9 C 0 1 Y N N 40.539 14.715 62.633 2.066 -1.024 -0.816 C9 AJB 11 AJB C11 C11 C 0 1 Y N N 39.414 16.820 63.047 -0.209 -1.484 -0.180 C11 AJB 12 AJB C12 C12 C 0 1 Y N N 37.692 18.799 60.471 -3.256 0.657 -0.116 C12 AJB 13 AJB C14 C14 C 0 1 N N N 38.448 17.827 62.587 -1.608 -1.045 -0.030 C14 AJB 14 AJB N15 N15 N 0 1 N N N 39.867 18.119 65.065 -0.790 -3.675 0.674 N15 AJB 15 AJB N16 N16 N 0 1 Y N N 44.552 13.031 61.335 4.024 1.262 2.131 N16 AJB 16 AJB N17 N17 N 0 1 Y N N 37.650 18.823 59.147 -3.679 1.867 -0.310 N17 AJB 17 AJB N18 N18 N 0 1 Y N N 43.358 13.703 61.087 3.407 0.536 1.269 N18 AJB 18 AJB N19 N19 N 0 1 N N N 38.666 18.170 61.250 -1.938 0.242 -0.257 N19 AJB 19 AJB N20 N20 N 0 1 Y N N 42.940 11.893 62.250 4.781 1.794 0.189 N20 AJB 20 AJB O21 O21 O 0 1 N N N 37.597 18.247 63.364 -2.464 -1.843 0.300 O21 AJB 21 AJB S22 S22 S 0 1 Y N N 36.428 19.634 61.275 -4.557 -0.355 0.340 S22 AJB 22 AJB S23 S23 S 0 1 N N N 40.703 13.273 61.603 3.282 0.086 -1.444 S23 AJB 23 AJB H4 H4 H 0 1 N N N 41.585 16.138 65.561 1.771 -4.199 0.311 H4 AJB 24 AJB H5 H5 H 0 1 N N N 39.081 15.595 61.321 0.476 0.403 -0.954 H5 AJB 25 AJB H6 H6 H 0 1 N N N 34.883 20.657 59.633 -6.729 0.979 0.433 H6 AJB 26 AJB H7 H7 H 0 1 N N N 44.982 11.201 62.370 5.526 2.766 2.001 H7 AJB 27 AJB H1 H1 H 0 1 N N N 35.193 19.778 57.132 -5.575 3.987 0.625 H1 AJB 28 AJB H1A H1A H 0 1 N N N 36.742 20.669 56.959 -5.045 3.997 -1.074 H1A AJB 29 AJB H1B H1B H 0 1 N N N 36.704 18.886 56.749 -6.633 3.319 -0.641 H1B AJB 30 AJB H2 H2 H 0 1 N N N 42.051 10.002 62.323 6.459 1.871 -1.067 H2 AJB 31 AJB H2A H2A H 0 1 N N N 42.835 10.546 63.845 4.943 2.452 -1.796 H2A AJB 32 AJB H2B H2B H 0 1 N N N 41.268 11.263 63.335 5.795 3.454 -0.596 H2B AJB 33 AJB H3 H3 H 0 1 N N N 41.981 14.141 64.135 3.452 -2.641 -0.571 H3 AJB 34 AJB HN15 HN15 H 0 0 N N N 39.810 17.831 66.021 -0.644 -4.631 0.608 HN15 AJB 35 AJB HN1A HN1A H 0 0 N N N 40.615 18.774 64.958 -1.599 -3.335 1.086 HN1A AJB 36 AJB HN19 HN19 H 0 0 N N N 39.551 17.958 60.836 -1.255 0.879 -0.520 HN19 AJB 37 # # 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 AJB C4 C10 DOUB Y N 1 AJB C4 C3 SING Y N 2 AJB C5 C9 SING Y N 3 AJB C5 C11 DOUB Y N 4 AJB C6 C8 DOUB Y N 5 AJB C6 S22 SING Y N 6 AJB C7 N16 DOUB Y N 7 AJB C7 N20 SING Y N 8 AJB C8 C1 SING N N 9 AJB C8 N17 SING Y N 10 AJB C10 C11 SING Y N 11 AJB C10 N15 SING N N 12 AJB C13 N18 DOUB Y N 13 AJB C13 N20 SING Y N 14 AJB C13 S23 SING N N 15 AJB C2 N20 SING N N 16 AJB C3 C9 DOUB Y N 17 AJB C9 S23 SING N N 18 AJB C11 C14 SING N N 19 AJB C12 N17 DOUB Y N 20 AJB C12 N19 SING N N 21 AJB C12 S22 SING Y N 22 AJB C14 N19 SING N N 23 AJB C14 O21 DOUB N N 24 AJB N16 N18 SING Y N 25 AJB C4 H4 SING N N 26 AJB C5 H5 SING N N 27 AJB C6 H6 SING N N 28 AJB C7 H7 SING N N 29 AJB C1 H1 SING N N 30 AJB C1 H1A SING N N 31 AJB C1 H1B SING N N 32 AJB C2 H2 SING N N 33 AJB C2 H2A SING N N 34 AJB C2 H2B SING N N 35 AJB C3 H3 SING N N 36 AJB N15 HN15 SING N N 37 AJB N15 HN1A SING N N 38 AJB N19 HN19 SING N N 39 # # 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 AJB SMILES ACDLabs 10.04 "O=C(Nc1nc(cs1)C)c3cc(Sc2nncn2C)ccc3N" AJB SMILES_CANONICAL CACTVS 3.341 "Cn1cnnc1Sc2ccc(N)c(c2)C(=O)Nc3scc(C)n3" AJB SMILES CACTVS 3.341 "Cn1cnnc1Sc2ccc(N)c(c2)C(=O)Nc3scc(C)n3" AJB SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "Cc1csc(n1)NC(=O)c2cc(ccc2N)Sc3nncn3C" AJB SMILES "OpenEye OEToolkits" 1.5.0 "Cc1csc(n1)NC(=O)c2cc(ccc2N)Sc3nncn3C" AJB InChI InChI 1.03 "InChI=1S/C14H14N6OS2/c1-8-6-22-13(17-8)18-12(21)10-5-9(3-4-11(10)15)23-14-19-16-7-20(14)2/h3-7H,15H2,1-2H3,(H,17,18,21)" AJB InChIKey InChI 1.03 JEBOJMQHVUEKBE-UHFFFAOYSA-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 AJB "SYSTEMATIC NAME" ACDLabs 10.04 "2-amino-N-(4-methyl-1,3-thiazol-2-yl)-5-[(4-methyl-4H-1,2,4-triazol-3-yl)sulfanyl]benzamide" AJB "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "2-amino-N-(4-methyl-1,3-thiazol-2-yl)-5-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]benzamide" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site AJB "Create component" 2009-01-08 PDBJ AJB "Modify aromatic_flag" 2011-06-04 RCSB AJB "Modify descriptor" 2011-06-04 RCSB AJB "Modify synonyms" 2020-06-05 PDBE # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id AJB _pdbx_chem_comp_synonyms.name "2-amino-5-(4-methyl-4H-[1,2,4]triazole-3-yl-sulfanyl)-N-(4-methyl-thiazole-2-yl)benzamide" _pdbx_chem_comp_synonyms.provenance ? _pdbx_chem_comp_synonyms.type ? ##