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 
# 
