data_LOI # _chem_comp.id LOI _chem_comp.name "2-(methylamino)-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 "C15 H16 N6 O S2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2009-03-23 _chem_comp.pdbx_modified_date 2011-06-04 _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 360.457 _chem_comp.one_letter_code ? _chem_comp.three_letter_code LOI _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 3GOI _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 LOI C4 C4 C 0 1 Y N N 41.554 14.923 63.965 -2.414 -2.043 -0.640 C4 LOI 1 LOI C5 C5 C 0 1 Y N N 41.086 15.880 64.844 -1.474 -2.950 -0.200 C5 LOI 2 LOI C6 C6 C 0 1 Y N N 39.942 15.672 62.431 -0.737 -0.320 -0.742 C6 LOI 3 LOI C7 C7 C 0 1 Y N N 35.379 19.954 60.517 5.686 1.214 0.293 C7 LOI 4 LOI C8 C8 C 0 1 Y N N 43.825 11.325 63.544 -5.052 1.989 1.618 C8 LOI 5 LOI C10 C10 C 0 1 Y N N 40.964 14.792 62.740 -2.049 -0.727 -0.911 C10 LOI 6 LOI C13 C13 C 0 1 Y N N 37.260 18.568 61.006 3.275 0.892 -0.086 C13 LOI 7 LOI C15 C15 C 0 1 N N N 38.377 17.550 62.921 1.622 -0.807 -0.114 C15 LOI 8 LOI C1 C1 C 0 1 N N N 35.902 20.064 58.045 5.625 3.677 -0.104 C1 LOI 9 LOI C2 C2 C 0 1 N N N 40.449 17.788 66.599 0.435 -4.886 0.567 C2 LOI 10 LOI C3 C3 C 0 1 N N N 41.307 11.215 63.559 -5.497 2.752 -0.759 C3 LOI 11 LOI C9 C9 C 0 1 Y N N 36.150 19.633 59.430 4.990 2.314 -0.003 C9 LOI 12 LOI C11 C11 C 0 1 Y N N 40.056 16.728 64.542 -0.153 -2.557 -0.025 C11 LOI 13 LOI C12 C12 C 0 1 Y N N 39.500 16.643 63.299 0.223 -1.233 -0.296 C12 LOI 14 LOI C14 C14 C 0 1 Y N N 42.774 12.761 62.274 -3.920 0.951 0.074 C14 LOI 15 LOI N16 N16 N 0 1 Y N N 44.694 12.072 62.907 -4.281 1.092 2.165 N16 LOI 16 LOI N17 N17 N 0 1 Y N N 37.221 18.835 59.727 3.701 2.111 -0.200 N17 LOI 17 LOI N18 N18 N 0 1 Y N N 44.038 12.986 62.102 -3.611 0.475 1.258 N18 LOI 18 LOI N19 N19 N 0 1 N N N 39.560 17.669 65.451 0.795 -3.474 0.420 N19 LOI 19 LOI N20 N20 N 0 1 N N N 38.227 17.784 61.602 1.956 0.491 -0.257 N20 LOI 20 LOI N21 N21 N 0 1 Y N N 42.599 11.724 63.140 -4.850 1.931 0.268 N21 LOI 21 LOI O22 O22 O 0 1 N N N 37.654 18.011 63.768 2.476 -1.627 0.166 O22 LOI 22 LOI S23 S23 S 0 1 Y N N 36.008 19.251 61.934 4.572 -0.150 0.308 S23 LOI 23 LOI S24 S24 S 0 1 N N N 41.429 13.556 61.538 -3.260 0.423 -1.472 S24 LOI 24 LOI H4 H4 H 0 1 N N N 42.379 14.284 64.244 -3.438 -2.355 -0.778 H4 LOI 25 LOI H5 H5 H 0 1 N N N 41.554 15.963 65.814 -1.765 -3.969 0.009 H5 LOI 26 LOI H6 H6 H 0 1 N N N 39.469 15.593 61.463 -0.455 0.701 -0.954 H6 LOI 27 LOI H7 H7 H 0 1 N N N 34.492 20.570 60.479 6.748 1.168 0.485 H7 LOI 28 LOI H8 H8 H 0 1 N N N 44.046 10.542 64.254 -5.729 2.652 2.137 H8 LOI 29 LOI H1 H1 H 0 1 N N N 35.840 21.162 58.008 5.955 3.849 -1.128 H1 LOI 30 LOI H1A H1A H 0 1 N N N 36.726 19.721 57.401 4.897 4.438 0.176 H1A LOI 31 LOI H1B H1B H 0 1 N N N 34.955 19.631 57.691 6.482 3.729 0.568 H1B LOI 32 LOI H2 H2 H 0 1 N N N 41.493 17.818 66.253 1.300 -5.446 0.923 H2 LOI 33 LOI H2A H2A H 0 1 N N N 40.218 18.713 67.147 -0.380 -4.980 1.286 H2A LOI 34 LOI H2B H2B H 0 1 N N N 40.308 16.923 67.263 0.117 -5.283 -0.397 H2B LOI 35 LOI H3 H3 H 0 1 N N N 41.300 11.086 64.651 -4.906 3.652 -0.931 H3 LOI 36 LOI H3A H3A H 0 1 N N N 40.521 11.927 63.269 -5.570 2.183 -1.686 H3A LOI 37 LOI H3B H3B H 0 1 N N N 41.121 10.245 63.074 -6.496 3.032 -0.425 H3B LOI 38 LOI HN19 HN19 H 0 0 N N N 38.657 17.377 65.765 1.694 -3.178 0.632 HN19 LOI 39 LOI HN20 HN20 H 0 0 N N N 38.885 17.343 60.991 1.275 1.145 -0.481 HN20 LOI 40 # 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 LOI C4 C5 DOUB Y N 1 LOI C4 C10 SING Y N 2 LOI C5 C11 SING Y N 3 LOI C6 C10 DOUB Y N 4 LOI C6 C12 SING Y N 5 LOI C7 C9 DOUB Y N 6 LOI C7 S23 SING Y N 7 LOI C8 N16 DOUB Y N 8 LOI C8 N21 SING Y N 9 LOI C10 S24 SING N N 10 LOI C13 N17 DOUB Y N 11 LOI C13 N20 SING N N 12 LOI C13 S23 SING Y N 13 LOI C15 C12 SING N N 14 LOI C15 N20 SING N N 15 LOI C15 O22 DOUB N N 16 LOI C1 C9 SING N N 17 LOI C2 N19 SING N N 18 LOI C3 N21 SING N N 19 LOI C9 N17 SING Y N 20 LOI C11 C12 DOUB Y N 21 LOI C11 N19 SING N N 22 LOI C14 N18 DOUB Y N 23 LOI C14 N21 SING Y N 24 LOI C14 S24 SING N N 25 LOI N16 N18 SING Y N 26 LOI C4 H4 SING N N 27 LOI C5 H5 SING N N 28 LOI C6 H6 SING N N 29 LOI C7 H7 SING N N 30 LOI C8 H8 SING N N 31 LOI C1 H1 SING N N 32 LOI C1 H1A SING N N 33 LOI C1 H1B SING N N 34 LOI C2 H2 SING N N 35 LOI C2 H2A SING N N 36 LOI C2 H2B SING N N 37 LOI C3 H3 SING N N 38 LOI C3 H3A SING N N 39 LOI C3 H3B SING N N 40 LOI N19 HN19 SING N N 41 LOI N20 HN20 SING N N 42 # 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 LOI SMILES ACDLabs 10.04 "O=C(Nc1nc(cs1)C)c3cc(Sc2nncn2C)ccc3NC" LOI SMILES_CANONICAL CACTVS 3.341 "CNc1ccc(Sc2nncn2C)cc1C(=O)Nc3scc(C)n3" LOI SMILES CACTVS 3.341 "CNc1ccc(Sc2nncn2C)cc1C(=O)Nc3scc(C)n3" LOI SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "Cc1csc(n1)NC(=O)c2cc(ccc2NC)Sc3nncn3C" LOI SMILES "OpenEye OEToolkits" 1.5.0 "Cc1csc(n1)NC(=O)c2cc(ccc2NC)Sc3nncn3C" LOI InChI InChI 1.03 "InChI=1S/C15H16N6OS2/c1-9-7-23-14(18-9)19-13(22)11-6-10(4-5-12(11)16-2)24-15-20-17-8-21(15)3/h4-8,16H,1-3H3,(H,18,19,22)" LOI InChIKey InChI 1.03 XRJAKERBMMBUGR-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 LOI "SYSTEMATIC NAME" ACDLabs 10.04 "2-(methylamino)-N-(4-methyl-1,3-thiazol-2-yl)-5-[(4-methyl-4H-1,2,4-triazol-3-yl)sulfanyl]benzamide" LOI "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "2-methylamino-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 LOI "Create component" 2009-03-23 PDBJ LOI "Modify aromatic_flag" 2011-06-04 RCSB LOI "Modify descriptor" 2011-06-04 RCSB #