data_3E2 # _chem_comp.id 3E2 _chem_comp.name "(3-thioxo-2,3-dihydro-5H-[1,2,4]triazino[5,6-b]indol-5-yl)acetic acid" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C11 H8 N4 O2 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2014-08-05 _chem_comp.pdbx_modified_date 2015-03-27 _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 260.272 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 3E2 _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 4QX4 _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 3E2 N1 N1 N 0 1 N N N 16.186 -7.848 41.086 -0.676 -0.572 -0.537 N1 3E2 1 3E2 C2 C2 C 0 1 N N N 16.087 -6.924 42.209 -0.875 -1.962 -0.954 C2 3E2 2 3E2 C3 C3 C 0 1 N N N 14.860 -6.060 41.950 -1.024 -2.835 0.265 C3 3E2 3 3E2 O4 O4 O 0 1 N N N 14.357 -5.463 42.920 -1.216 -4.156 0.124 O4 3E2 4 3E2 O5 O5 O 0 1 N N N 14.383 -5.938 40.787 -0.970 -2.347 1.369 O5 3E2 5 3E2 C8 C8 C 0 1 N N N 16.921 -7.654 40.021 0.540 -0.001 -0.299 C8 3E2 6 3E2 N9 N9 N 0 1 N N N 17.721 -6.698 39.751 1.792 -0.431 -0.349 N9 3E2 7 3E2 C10 C10 C 0 1 N N N 18.407 -6.775 38.493 2.777 0.418 -0.044 C10 3E2 8 3E2 S11 S11 S 0 1 N N N 19.500 -5.559 38.049 4.399 -0.128 -0.106 S11 3E2 9 3E2 N12 N12 N 0 1 N N N 18.203 -7.799 37.633 2.528 1.688 0.311 N12 3E2 10 3E2 N13 N13 N 0 1 N N N 17.292 -8.861 37.960 1.331 2.160 0.377 N13 3E2 11 3E2 C14 C14 C 0 1 N N N 16.718 -8.749 39.082 0.306 1.396 0.093 C14 3E2 12 3E2 C15 C15 C 0 1 Y N N 15.730 -9.646 39.738 -1.157 1.575 0.058 C15 3E2 13 3E2 C16 C16 C 0 1 Y N N 15.141 -10.844 39.345 -1.993 2.657 0.322 C16 3E2 14 3E2 C17 C17 C 0 1 Y N N 14.234 -11.414 40.241 -3.359 2.515 0.199 C17 3E2 15 3E2 C18 C18 C 0 1 Y N N 13.943 -10.788 41.460 -3.900 1.299 -0.187 C18 3E2 16 3E2 C19 C19 C 0 1 Y N N 14.551 -9.578 41.833 -3.083 0.221 -0.451 C19 3E2 17 3E2 C21 C21 C 0 1 Y N N 15.466 -9.005 40.950 -1.701 0.345 -0.337 C21 3E2 18 3E2 H1 H1 H 0 1 N N N 15.968 -7.481 43.150 -1.775 -2.033 -1.564 H1 3E2 19 3E2 H2 H2 H 0 1 N N N 16.989 -6.297 42.266 -0.014 -2.293 -1.535 H2 3E2 20 3E2 H3 H3 H 0 1 N N N 13.614 -4.949 42.626 -1.306 -4.676 0.935 H3 3E2 21 3E2 H5 H5 H 0 1 N N N 15.373 -11.308 38.398 -1.572 3.605 0.623 H5 3E2 22 3E2 H6 H6 H 0 1 N N N 13.752 -12.348 39.991 -4.009 3.353 0.404 H6 3E2 23 3E2 H7 H7 H 0 1 N N N 13.232 -11.248 42.131 -4.971 1.196 -0.282 H7 3E2 24 3E2 H8 H8 H 0 1 N N N 14.317 -9.105 42.775 -3.516 -0.722 -0.751 H8 3E2 25 3E2 H4 H4 H 0 1 N N N 18.691 -7.817 36.761 3.274 2.270 0.525 H4 3E2 26 # 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 3E2 N12 N13 SING N N 1 3E2 N12 C10 SING N N 2 3E2 N13 C14 DOUB N N 3 3E2 S11 C10 DOUB N N 4 3E2 C10 N9 SING N N 5 3E2 C14 C15 SING N N 6 3E2 C14 C8 SING N N 7 3E2 C16 C15 SING Y N 8 3E2 C16 C17 DOUB Y N 9 3E2 C15 C21 DOUB Y N 10 3E2 N9 C8 DOUB N N 11 3E2 C8 N1 SING N N 12 3E2 C17 C18 SING Y N 13 3E2 O5 C3 DOUB N N 14 3E2 C21 N1 SING N N 15 3E2 C21 C19 SING Y N 16 3E2 N1 C2 SING N N 17 3E2 C18 C19 DOUB Y N 18 3E2 C3 C2 SING N N 19 3E2 C3 O4 SING N N 20 3E2 C2 H1 SING N N 21 3E2 C2 H2 SING N N 22 3E2 O4 H3 SING N N 23 3E2 C16 H5 SING N N 24 3E2 C17 H6 SING N N 25 3E2 C18 H7 SING N N 26 3E2 C19 H8 SING N N 27 3E2 N12 H4 SING N N 28 # 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 3E2 SMILES ACDLabs 12.01 "O=C(O)CN2c1c(cccc1)C3=NNC(=S)N=C23" 3E2 InChI InChI 1.03 "InChI=1S/C11H8N4O2S/c16-8(17)5-15-7-4-2-1-3-6(7)9-10(15)12-11(18)14-13-9/h1-4H,5H2,(H,16,17)(H,12,14,18)" 3E2 InChIKey InChI 1.03 LCMDWJXBUZDEKA-UHFFFAOYSA-N 3E2 SMILES_CANONICAL CACTVS 3.385 "OC(=O)CN1c2ccccc2C3=NNC(=S)N=C13" 3E2 SMILES CACTVS 3.385 "OC(=O)CN1c2ccccc2C3=NNC(=S)N=C13" 3E2 SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "c1ccc2c(c1)C3=NNC(=S)N=C3N2CC(=O)O" 3E2 SMILES "OpenEye OEToolkits" 1.7.6 "c1ccc2c(c1)C3=NNC(=S)N=C3N2CC(=O)O" # 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 3E2 "SYSTEMATIC NAME" ACDLabs 12.01 "(3-thioxo-2,3-dihydro-5H-[1,2,4]triazino[5,6-b]indol-5-yl)acetic acid" 3E2 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "2-(3-sulfanylidene-2H-[1,2,4]triazino[5,6-b]indol-5-yl)ethanoic acid" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 3E2 "Create component" 2014-08-08 RCSB 3E2 "Modify name" 2014-08-08 RCSB 3E2 "Initial release" 2015-04-01 RCSB #