data_5H2 # _chem_comp.id 5H2 _chem_comp.name "methyl {2-[4-(2-chlorophenyl)-4H-1,2,4-triazol-3-yl]-4,5-dihydrothieno[3,2-d][1]benzoxepin-8-yl}carbamate" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C22 H17 Cl N4 O3 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2015-09-24 _chem_comp.pdbx_modified_date 2016-01-22 _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 452.913 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 5H2 _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 5DXH _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 5H2 C7 C1 C 0 1 Y N N -0.983 0.370 1.086 3.555 0.522 0.804 C7 5H2 1 5H2 C9 C2 C 0 1 Y N N 1.454 0.486 0.970 1.628 -0.786 0.257 C9 5H2 2 5H2 C10 C3 C 0 1 Y N N 1.381 1.825 0.476 2.445 -1.717 -0.413 C10 5H2 3 5H2 O4 O1 O 0 1 N N N -3.946 0.997 0.114 5.521 1.983 0.062 O4 5H2 4 5H2 N5 N1 N 0 1 N N N -2.200 2.436 0.441 5.752 -0.223 0.145 N5 5H2 5 5H2 C6 C4 C 0 1 Y N N -1.038 1.697 0.659 4.367 -0.412 0.171 C6 5H2 6 5H2 C1 C5 C 0 1 N N N -3.827 4.562 -0.168 8.069 2.563 -0.174 C1 5H2 7 5H2 O2 O2 O 0 1 N N N -4.339 3.170 -0.109 7.591 1.196 -0.072 O2 5H2 8 5H2 C3 C6 C 0 1 N N N -3.500 2.126 0.146 6.262 1.020 0.045 C3 5H2 9 5H2 C8 C7 C 0 1 Y N N 0.268 -0.229 1.244 2.187 0.336 0.853 C8 5H2 10 5H2 O11 O3 O 0 1 N N N 2.505 2.561 0.244 1.846 -2.754 -1.044 O11 5H2 11 5H2 C12 C8 C 0 1 N N N 3.576 2.086 -0.564 1.387 -3.892 -0.313 C12 5H2 12 5H2 C13 C9 C 0 1 N N N 4.595 1.460 0.353 0.625 -3.469 0.939 C13 5H2 13 5H2 C14 C10 C 0 1 Y N N 4.077 0.117 0.819 -0.307 -2.313 0.625 C14 5H2 14 5H2 C15 C11 C 0 1 Y N N 2.753 -0.225 1.121 0.176 -1.066 0.311 C15 5H2 15 5H2 S16 S1 S 0 1 Y N N 2.710 -1.862 1.615 -1.143 0.049 0.023 S16 5H2 16 5H2 C17 C12 C 0 1 Y N N 4.439 -2.071 1.473 -2.324 -1.221 0.316 C17 5H2 17 5H2 C18 C13 C 0 1 Y N N 4.966 -0.907 1.032 -1.684 -2.382 0.619 C18 5H2 18 5H2 C19 C14 C 0 1 Y N N 5.186 -3.291 1.835 -3.783 -1.051 0.252 C19 5H2 19 5H2 N20 N2 N 0 1 Y N N 6.499 -3.458 1.736 -4.684 -2.012 0.198 N20 5H2 20 5H2 N21 N3 N 0 1 Y N N 6.810 -4.638 2.156 -5.862 -1.501 0.153 N21 5H2 21 5H2 C22 C15 C 0 1 Y N N 5.741 -5.280 2.540 -5.790 -0.197 0.175 C22 5H2 22 5H2 N23 N4 N 0 1 Y N N 4.670 -4.448 2.382 -4.469 0.139 0.244 N23 5H2 23 5H2 C24 C16 C 0 1 Y N N 3.339 -4.739 2.725 -3.925 1.430 0.295 C24 5H2 24 5H2 C25 C17 C 0 1 Y N N 2.488 -5.356 1.817 -4.167 2.245 1.392 C25 5H2 25 5H2 C26 C18 C 0 1 Y N N 1.173 -5.641 2.177 -3.630 3.517 1.439 C26 5H2 26 5H2 C27 C19 C 0 1 Y N N 0.689 -5.308 3.436 -2.851 3.979 0.394 C27 5H2 27 5H2 C28 C20 C 0 1 Y N N 1.524 -4.687 4.353 -2.607 3.171 -0.701 C28 5H2 28 5H2 C29 C21 C 0 1 Y N N 2.840 -4.416 3.993 -3.137 1.895 -0.751 C29 5H2 29 5H2 CL CL1 CL 0 0 N N N 3.856 -3.640 5.150 -2.825 0.877 -2.123 CL 5H2 30 5H2 C31 C22 C 0 1 Y N N 0.129 2.405 0.368 3.811 -1.532 -0.437 C31 5H2 31 5H2 H1 H1 H 0 1 N N N -1.889 -0.182 1.290 3.996 1.395 1.264 H1 5H2 32 5H2 H2 H2 H 0 1 N N N -2.048 3.421 0.518 6.347 -0.988 0.198 H2 5H2 33 5H2 H3 H3 H 0 1 N N N -4.658 5.250 -0.384 9.156 2.563 -0.263 H3 5H2 34 5H2 H4 H4 H 0 1 N N N -3.373 4.827 0.798 7.633 3.036 -1.054 H4 5H2 35 5H2 H5 H5 H 0 1 N N N -3.070 4.641 -0.962 7.778 3.118 0.718 H5 5H2 36 5H2 H6 H6 H 0 1 N N N 0.329 -1.253 1.580 1.558 1.058 1.351 H6 5H2 37 5H2 H7 H7 H 0 1 N N N 3.204 1.337 -1.278 0.729 -4.484 -0.950 H7 5H2 38 5H2 H8 H8 H 0 1 N N N 4.031 2.923 -1.114 2.243 -4.501 -0.022 H8 5H2 39 5H2 H9 H9 H 0 1 N N N 5.543 1.322 -0.188 0.042 -4.312 1.308 H9 5H2 40 5H2 H10 H10 H 0 1 N N N 4.760 2.114 1.222 1.335 -3.161 1.706 H10 5H2 41 5H2 H11 H11 H 0 1 N N N 6.025 -0.789 0.857 -2.217 -3.294 0.842 H11 5H2 42 5H2 H12 H12 H 0 1 N N N 5.709 -6.292 2.917 -6.624 0.489 0.148 H12 5H2 43 5H2 H13 H13 H 0 1 N N N 2.846 -5.615 0.832 -4.776 1.885 2.208 H13 5H2 44 5H2 H14 H14 H 0 1 N N N 0.520 -6.128 1.467 -3.819 4.151 2.292 H14 5H2 45 5H2 H15 H15 H 0 1 N N N -0.334 -5.532 3.700 -2.433 4.974 0.433 H15 5H2 46 5H2 H16 H16 H 0 1 N N N 1.158 -4.418 5.333 -1.999 3.535 -1.516 H16 5H2 47 5H2 H17 H17 H 0 1 N N N 0.053 3.434 0.050 4.447 -2.257 -0.922 H17 5H2 48 # 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 5H2 C12 O11 SING N N 1 5H2 C12 C13 SING N N 2 5H2 C1 O2 SING N N 3 5H2 O2 C3 SING N N 4 5H2 O4 C3 DOUB N N 5 5H2 C3 N5 SING N N 6 5H2 O11 C10 SING N N 7 5H2 C13 C14 SING N N 8 5H2 C31 C10 DOUB Y N 9 5H2 C31 C6 SING Y N 10 5H2 N5 C6 SING N N 11 5H2 C10 C9 SING Y N 12 5H2 C6 C7 DOUB Y N 13 5H2 C14 C18 SING Y N 14 5H2 C14 C15 DOUB Y N 15 5H2 C9 C15 SING N N 16 5H2 C9 C8 DOUB Y N 17 5H2 C18 C17 DOUB Y N 18 5H2 C7 C8 SING Y N 19 5H2 C15 S16 SING Y N 20 5H2 C17 S16 SING Y N 21 5H2 C17 C19 SING N N 22 5H2 N20 C19 DOUB Y N 23 5H2 N20 N21 SING Y N 24 5H2 C25 C26 DOUB Y N 25 5H2 C25 C24 SING Y N 26 5H2 C19 N23 SING Y N 27 5H2 N21 C22 DOUB Y N 28 5H2 C26 C27 SING Y N 29 5H2 N23 C22 SING Y N 30 5H2 N23 C24 SING N N 31 5H2 C24 C29 DOUB Y N 32 5H2 C27 C28 DOUB Y N 33 5H2 C29 C28 SING Y N 34 5H2 C29 CL SING N N 35 5H2 C7 H1 SING N N 36 5H2 N5 H2 SING N N 37 5H2 C1 H3 SING N N 38 5H2 C1 H4 SING N N 39 5H2 C1 H5 SING N N 40 5H2 C8 H6 SING N N 41 5H2 C12 H7 SING N N 42 5H2 C12 H8 SING N N 43 5H2 C13 H9 SING N N 44 5H2 C13 H10 SING N N 45 5H2 C18 H11 SING N N 46 5H2 C22 H12 SING N N 47 5H2 C25 H13 SING N N 48 5H2 C26 H14 SING N N 49 5H2 C27 H15 SING N N 50 5H2 C28 H16 SING N N 51 5H2 C31 H17 SING N N 52 # 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 5H2 SMILES ACDLabs 12.01 "c2cc1c3c(CCOc1cc2NC(=O)OC)cc(s3)c4n(cnn4)c5c(cccc5)Cl" 5H2 InChI InChI 1.03 "InChI=1S/C22H17ClN4O3S/c1-29-22(28)25-14-6-7-15-18(11-14)30-9-8-13-10-19(31-20(13)15)21-26-24-12-27(21)17-5-3-2-4-16(17)23/h2-7,10-12H,8-9H2,1H3,(H,25,28)" 5H2 InChIKey InChI 1.03 IMSBGZSMSGCJBM-UHFFFAOYSA-N 5H2 SMILES_CANONICAL CACTVS 3.385 "COC(=O)Nc1ccc2c(OCCc3cc(sc23)c4nncn4c5ccccc5Cl)c1" 5H2 SMILES CACTVS 3.385 "COC(=O)Nc1ccc2c(OCCc3cc(sc23)c4nncn4c5ccccc5Cl)c1" 5H2 SMILES_CANONICAL "OpenEye OEToolkits" 1.9.2 "COC(=O)Nc1ccc-2c(c1)OCCc3c2sc(c3)c4nncn4c5ccccc5Cl" 5H2 SMILES "OpenEye OEToolkits" 1.9.2 "COC(=O)Nc1ccc-2c(c1)OCCc3c2sc(c3)c4nncn4c5ccccc5Cl" # 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 5H2 "SYSTEMATIC NAME" ACDLabs 12.01 "methyl {2-[4-(2-chlorophenyl)-4H-1,2,4-triazol-3-yl]-4,5-dihydrothieno[3,2-d][1]benzoxepin-8-yl}carbamate" 5H2 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.9.2 "methyl N-[2-[4-(2-chlorophenyl)-1,2,4-triazol-3-yl]-4,5-dihydrothieno[3,2-d][1]benzoxepin-8-yl]carbamate" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 5H2 "Create component" 2015-09-24 RCSB 5H2 "Initial release" 2016-01-27 RCSB #