data_GUJ # _chem_comp.id GUJ _chem_comp.name "3-benzyl-2,9-dimethyl-4H,6H-thieno[2,3-e][1,2,4]triazolo[3,4-c][1,4]oxazepine" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C17 H17 N3 O S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2018-06-01 _chem_comp.pdbx_modified_date 2019-04-12 _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 311.401 _chem_comp.one_letter_code ? _chem_comp.three_letter_code GUJ _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 6DL2 _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 GUJ C1 C1 C 0 1 Y N N 12.129 3.895 -0.938 -3.356 0.389 -1.323 C1 GUJ 1 GUJ C2 C2 C 0 1 Y N N 12.999 5.264 0.518 -3.089 -0.899 0.412 C2 GUJ 2 GUJ C3 C3 C 0 1 Y N N 10.587 5.561 0.160 -1.275 0.618 0.083 C3 GUJ 3 GUJ C4 C4 C 0 1 Y N N 8.245 6.465 0.039 0.814 1.750 0.851 C4 GUJ 4 GUJ C5 C5 C 0 1 N N N 6.888 6.852 -0.464 1.938 2.665 1.261 C5 GUJ 5 GUJ C10 C6 C 0 1 Y N N 6.644 3.852 3.912 3.836 -1.748 -1.569 C10 GUJ 6 GUJ C11 C7 C 0 1 Y N N 7.032 3.935 5.235 4.874 -0.849 -1.722 C11 GUJ 7 GUJ C12 C8 C 0 1 Y N N 7.741 5.038 5.672 4.998 0.219 -0.852 C12 GUJ 8 GUJ C13 C9 C 0 1 Y N N 8.034 6.071 4.795 4.082 0.387 0.170 C13 GUJ 9 GUJ C14 C10 C 0 1 Y N N 10.126 6.090 1.386 -0.301 -0.235 0.476 C14 GUJ 10 GUJ C16 C11 C 0 1 N N N 13.042 6.180 1.703 -2.488 -1.431 1.674 C16 GUJ 11 GUJ C15 C12 C 0 1 N N N 10.875 6.169 2.680 -0.488 -1.729 0.405 C15 GUJ 12 GUJ S S1 S 0 1 Y N N 9.372 5.727 -1.063 -0.739 2.276 0.211 S GUJ 13 GUJ C6 C13 C 0 1 Y N N 8.777 6.590 1.289 0.845 0.420 0.917 C6 GUJ 14 GUJ O O1 O 0 1 N N N 12.201 5.666 2.726 -1.336 -2.264 1.434 O GUJ 15 GUJ N1 N1 N 0 1 Y N N 13.967 4.516 0.064 -4.174 -1.237 -0.214 N1 GUJ 16 GUJ N N2 N 0 1 Y N N 13.409 3.641 -0.853 -4.345 -0.470 -1.237 N GUJ 17 GUJ N2 N3 N 0 1 Y N N 11.817 4.932 -0.099 -2.525 0.116 -0.307 N2 GUJ 18 GUJ C C14 C 0 1 N N N 11.163 3.160 -1.796 -3.184 1.466 -2.363 C GUJ 19 GUJ C7 C15 C 0 1 N N N 8.019 7.098 2.487 2.045 -0.328 1.436 C7 GUJ 20 GUJ C8 C16 C 0 1 Y N N 7.651 6.000 3.460 3.043 -0.512 0.322 C8 GUJ 21 GUJ C9 C17 C 0 1 Y N N 6.958 4.874 3.028 2.917 -1.576 -0.551 C9 GUJ 22 GUJ H1 H1 H 0 1 N N N 6.804 6.593 -1.530 2.637 2.776 0.433 H1 GUJ 23 GUJ H2 H2 H 0 1 N N N 6.118 6.312 0.107 1.533 3.642 1.527 H2 GUJ 24 GUJ H3 H3 H 0 1 N N N 6.746 7.935 -0.338 2.457 2.241 2.120 H3 GUJ 25 GUJ H4 H4 H 0 1 N N N 6.095 2.989 3.565 3.739 -2.582 -2.248 H4 GUJ 26 GUJ H5 H5 H 0 1 N N N 6.783 3.142 5.925 5.590 -0.980 -2.520 H5 GUJ 27 GUJ H6 H6 H 0 1 N N N 8.068 5.095 6.700 5.809 0.921 -0.971 H6 GUJ 28 GUJ H7 H7 H 0 1 N N N 8.566 6.940 5.153 4.179 1.221 0.849 H7 GUJ 29 GUJ H8 H8 H 0 1 N N N 14.074 6.249 2.076 -2.190 -0.592 2.304 H8 GUJ 30 GUJ H9 H9 H 0 1 N N N 12.691 7.180 1.407 -3.240 -2.016 2.203 H9 GUJ 31 GUJ H10 H10 H 0 1 N N N 10.920 7.231 2.965 -0.919 -1.980 -0.564 H10 GUJ 32 GUJ H11 H11 H 0 1 N N N 10.291 5.613 3.428 0.490 -2.205 0.480 H11 GUJ 33 GUJ H12 H12 H 0 1 N N N 11.691 2.369 -2.349 -3.662 2.383 -2.018 H12 GUJ 34 GUJ H13 H13 H 0 1 N N N 10.383 2.708 -1.166 -2.122 1.648 -2.526 H13 GUJ 35 GUJ H14 H14 H 0 1 N N N 10.700 3.859 -2.508 -3.645 1.145 -3.297 H14 GUJ 36 GUJ H15 H15 H 0 1 N N N 8.644 7.836 3.011 2.504 0.239 2.246 H15 GUJ 37 GUJ H16 H16 H 0 1 N N N 7.095 7.582 2.138 1.732 -1.304 1.808 H16 GUJ 38 GUJ H17 H17 H 0 1 N N N 6.661 4.794 1.993 2.102 -2.276 -0.434 H17 GUJ 39 # # 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 GUJ C C1 SING N N 1 GUJ S C4 SING Y N 2 GUJ S C3 SING Y N 3 GUJ C1 N DOUB Y N 4 GUJ C1 N2 SING Y N 5 GUJ N N1 SING Y N 6 GUJ C5 C4 SING N N 7 GUJ N2 C3 SING N N 8 GUJ N2 C2 SING Y N 9 GUJ C4 C6 DOUB Y N 10 GUJ N1 C2 DOUB Y N 11 GUJ C3 C14 DOUB Y N 12 GUJ C2 C16 SING N N 13 GUJ C6 C14 SING Y N 14 GUJ C6 C7 SING N N 15 GUJ C14 C15 SING N N 16 GUJ C16 O SING N N 17 GUJ C7 C8 SING N N 18 GUJ C15 O SING N N 19 GUJ C9 C8 DOUB Y N 20 GUJ C9 C10 SING Y N 21 GUJ C8 C13 SING Y N 22 GUJ C10 C11 DOUB Y N 23 GUJ C13 C12 DOUB Y N 24 GUJ C11 C12 SING Y N 25 GUJ C5 H1 SING N N 26 GUJ C5 H2 SING N N 27 GUJ C5 H3 SING N N 28 GUJ C10 H4 SING N N 29 GUJ C11 H5 SING N N 30 GUJ C12 H6 SING N N 31 GUJ C13 H7 SING N N 32 GUJ C16 H8 SING N N 33 GUJ C16 H9 SING N N 34 GUJ C15 H10 SING N N 35 GUJ C15 H11 SING N N 36 GUJ C H12 SING N N 37 GUJ C H13 SING N N 38 GUJ C H14 SING N N 39 GUJ C7 H15 SING N N 40 GUJ C7 H16 SING N N 41 GUJ C9 H17 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 GUJ SMILES ACDLabs 12.01 "c3(nnc4COCc1c(sc(c1Cc2ccccc2)C)n34)C" GUJ InChI InChI 1.03 "InChI=1S/C17H17N3OS/c1-11-14(8-13-6-4-3-5-7-13)15-9-21-10-16-19-18-12(2)20(16)17(15)22-11/h3-7H,8-10H2,1-2H3" GUJ InChIKey InChI 1.03 QLGVMPYXPORRCO-UHFFFAOYSA-N GUJ SMILES_CANONICAL CACTVS 3.385 "Cc1sc2n3c(C)nnc3COCc2c1Cc4ccccc4" GUJ SMILES CACTVS 3.385 "Cc1sc2n3c(C)nnc3COCc2c1Cc4ccccc4" GUJ SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "Cc1c(c2c(s1)-n3c(nnc3COC2)C)Cc4ccccc4" GUJ SMILES "OpenEye OEToolkits" 2.0.6 "Cc1c(c2c(s1)-n3c(nnc3COC2)C)Cc4ccccc4" # # 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 GUJ "SYSTEMATIC NAME" ACDLabs 12.01 "3-benzyl-2,9-dimethyl-4H,6H-thieno[2,3-e][1,2,4]triazolo[3,4-c][1,4]oxazepine" GUJ "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "4,13-dimethyl-5-(phenylmethyl)-8-oxa-3-thia-1,11,12-triazatricyclo[8.3.0.0^{2,6}]trideca-2(6),4,10,12-tetraene" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site GUJ "Create component" 2018-06-01 RCSB GUJ "Initial release" 2019-04-17 RCSB ##