data_ET7
# 
_chem_comp.id                                    ET7 
_chem_comp.name                                  "~{N}-(5-ethyl-6-oxidanylidene-benzo[b][1,4]benzothiazepin-2-yl)-2-(4-fluorophenyl)ethanamide" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C23 H19 F N2 O2 S" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2022-01-12 
_chem_comp.pdbx_modified_date                    2022-11-18 
_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                        406.473 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     ET7 
_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        7QRC 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  PDBE 
# 
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 
ET7 CAU C1  C 0 1 N N N -0.326 2.781  10.855 3.945  -3.614 0.056  CAU ET7 1  
ET7 CAT C2  C 0 1 N N N 0.694  2.055  9.965  3.264  -2.809 1.165  CAT ET7 2  
ET7 NAB N1  N 0 1 N N N 2.065  2.550  10.281 3.134  -1.412 0.745  NAB ET7 3  
ET7 CAA C3  C 0 1 N N N 2.561  3.515  9.472  4.147  -0.648 1.059  CAA ET7 4  
ET7 OBC O1  O 0 1 N N N 1.841  3.888  8.553  5.045  -1.190 1.673  OBC ET7 5  
ET7 CAV C4  C 0 1 Y N N 3.791  4.161  9.643  4.346  0.771  0.769  CAV ET7 6  
ET7 CAZ C5  C 0 1 Y N N 4.572  4.296  8.492  4.855  1.610  1.771  CAZ ET7 7  
ET7 CBA C6  C 0 1 Y N N 5.812  4.941  8.576  5.042  2.951  1.523  CBA ET7 8  
ET7 CBB C7  C 0 1 Y N N 6.275  5.441  9.793  4.730  3.486  0.283  CBB ET7 9  
ET7 CAY C8  C 0 1 Y N N 5.489  5.295  10.940 4.231  2.675  -0.716 CAY ET7 10 
ET7 CAW C9  C 0 1 Y N N 4.242  4.664  10.852 4.041  1.319  -0.483 CAW ET7 11 
ET7 SAX S1  S 0 1 N N N 3.356  4.536  12.364 3.420  0.289  -1.770 SAX ET7 12 
ET7 CAD C10 C 0 1 Y N N 3.245  2.819  12.396 1.927  -0.344 -1.082 CAD ET7 13 
ET7 CAE C11 C 0 1 Y N N 3.837  2.220  13.519 0.722  -0.069 -1.712 CAE ET7 14 
ET7 CAC C12 C 0 1 Y N N 2.657  2.058  11.395 1.956  -1.111 0.072  CAC ET7 15 
ET7 CAF C13 C 0 1 Y N N 2.635  0.667  11.523 0.757  -1.600 0.586  CAF ET7 16 
ET7 CAG C14 C 0 1 Y N N 3.207  0.061  12.643 -0.440 -1.329 -0.046 CAG ET7 17 
ET7 CAH C15 C 0 1 Y N N 3.807  0.818  13.659 -0.467 -0.559 -1.188 CAH ET7 18 
ET7 NAI N2  N 0 1 N N N 4.338  0.135  14.705 -1.684 -0.281 -1.823 NAI ET7 19 
ET7 CAJ C16 C 0 1 N N N 4.534  0.685  15.930 -2.806 -0.130 -1.092 CAJ ET7 20 
ET7 OAK O2  O 0 1 N N N 4.299  1.849  16.239 -2.747 -0.139 0.119  OAK ET7 21 
ET7 CAL C17 C 0 1 N N N 5.125  -0.265 16.983 -4.135 0.051  -1.780 CAL ET7 22 
ET7 CAM C18 C 0 1 Y N N 6.495  -0.013 17.152 -5.221 0.197  -0.746 CAM ET7 23 
ET7 CAN C19 C 0 1 Y N N 7.348  -0.021 16.049 -5.875 -0.924 -0.269 CAN ET7 24 
ET7 CAO C20 C 0 1 Y N N 8.713  0.227  16.204 -6.871 -0.791 0.680  CAO ET7 25 
ET7 CAR C21 C 0 1 Y N N 9.226  0.483  17.468 -7.213 0.464  1.153  CAR ET7 26 
ET7 F1  F1  F 0 1 N N N 10.505 0.712  17.600 -8.186 0.595  2.081  F1  ET7 27 
ET7 CAQ C22 C 0 1 Y N N 8.386  0.491  18.581 -6.557 1.586  0.675  CAQ ET7 28 
ET7 CAP C23 C 0 1 Y N N 7.018  0.244  18.422 -5.558 1.450  -0.270 CAP ET7 29 
ET7 H1  H1  H 0 1 N N N -1.338 2.418  10.624 4.042  -4.654 0.368  H1  ET7 30 
ET7 H2  H2  H 0 1 N N N -0.097 2.582  11.912 3.344  -3.561 -0.852 H2  ET7 31 
ET7 H3  H3  H 0 1 N N N -0.273 3.863  10.666 4.934  -3.199 -0.139 H3  ET7 32 
ET7 H4  H4  H 0 1 N N N 0.466  2.254  8.907  2.275  -3.224 1.359  H4  ET7 33 
ET7 H5  H5  H 0 1 N N N 0.642  0.973  10.154 3.865  -2.862 2.073  H5  ET7 34 
ET7 H6  H6  H 0 1 N N N 4.223  3.907  7.547  5.100  1.203  2.741  H6  ET7 35 
ET7 H7  H7  H 0 1 N N N 6.417  5.053  7.688  5.435  3.590  2.300  H7  ET7 36 
ET7 H8  H8  H 0 1 N N N 7.233  5.937  9.849  4.876  4.540  0.099  H8  ET7 37 
ET7 H9  H9  H 0 1 N N N 5.842  5.667  11.890 3.988  3.096  -1.680 H9  ET7 38 
ET7 H10 H10 H 0 1 N N N 4.313  2.831  14.272 0.708  0.528  -2.612 H10 ET7 39 
ET7 H11 H11 H 0 1 N N N 2.176  0.061  10.756 0.763  -2.197 1.486  H11 ET7 40 
ET7 H12 H12 H 0 1 N N N 3.187  -1.015 12.729 -1.363 -1.713 0.361  H12 ET7 41 
ET7 H13 H13 H 0 1 N N N 4.598  -0.821 14.566 -1.719 -0.197 -2.789 H13 ET7 42 
ET7 H14 H14 H 0 1 N N N 4.607  -0.112 17.941 -4.103 0.946  -2.402 H14 ET7 43 
ET7 H15 H15 H 0 1 N N N 4.985  -1.305 16.653 -4.342 -0.818 -2.404 H15 ET7 44 
ET7 H16 H16 H 0 1 N N N 6.949  -0.221 15.066 -5.608 -1.903 -0.638 H16 ET7 45 
ET7 H17 H17 H 0 1 N N N 9.367  0.220  15.344 -7.383 -1.666 1.052  H17 ET7 46 
ET7 H18 H18 H 0 1 N N N 8.790  0.687  19.563 -6.823 2.566  1.043  H18 ET7 47 
ET7 H19 H19 H 0 1 N N N 6.365  0.252  19.282 -5.043 2.325  -0.640 H19 ET7 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 
ET7 CAZ CBA DOUB Y N 1  
ET7 CAZ CAV SING Y N 2  
ET7 OBC CAA DOUB N N 3  
ET7 CBA CBB SING Y N 4  
ET7 CAA CAV SING N N 5  
ET7 CAA NAB SING N N 6  
ET7 CAV CAW DOUB Y N 7  
ET7 CBB CAY DOUB Y N 8  
ET7 CAT NAB SING N N 9  
ET7 CAT CAU SING N N 10 
ET7 NAB CAC SING N N 11 
ET7 CAW CAY SING Y N 12 
ET7 CAW SAX SING N N 13 
ET7 CAC CAF DOUB Y N 14 
ET7 CAC CAD SING Y N 15 
ET7 CAF CAG SING Y N 16 
ET7 SAX CAD SING N N 17 
ET7 CAD CAE DOUB Y N 18 
ET7 CAG CAH DOUB Y N 19 
ET7 CAE CAH SING Y N 20 
ET7 CAH NAI SING N N 21 
ET7 NAI CAJ SING N N 22 
ET7 CAJ OAK DOUB N N 23 
ET7 CAJ CAL SING N N 24 
ET7 CAN CAO DOUB Y N 25 
ET7 CAN CAM SING Y N 26 
ET7 CAO CAR SING Y N 27 
ET7 CAL CAM SING N N 28 
ET7 CAM CAP DOUB Y N 29 
ET7 CAR F1  SING N N 30 
ET7 CAR CAQ DOUB Y N 31 
ET7 CAP CAQ SING Y N 32 
ET7 CAU H1  SING N N 33 
ET7 CAU H2  SING N N 34 
ET7 CAU H3  SING N N 35 
ET7 CAT H4  SING N N 36 
ET7 CAT H5  SING N N 37 
ET7 CAZ H6  SING N N 38 
ET7 CBA H7  SING N N 39 
ET7 CBB H8  SING N N 40 
ET7 CAY H9  SING N N 41 
ET7 CAE H10 SING N N 42 
ET7 CAF H11 SING N N 43 
ET7 CAG H12 SING N N 44 
ET7 NAI H13 SING N N 45 
ET7 CAL H14 SING N N 46 
ET7 CAL H15 SING N N 47 
ET7 CAN H16 SING N N 48 
ET7 CAO H17 SING N N 49 
ET7 CAQ H18 SING N N 50 
ET7 CAP H19 SING N N 51 
# 
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 
ET7 InChI            InChI                1.06  "InChI=1S/C23H19FN2O2S/c1-2-26-19-12-11-17(25-22(27)13-15-7-9-16(24)10-8-15)14-21(19)29-20-6-4-3-5-18(20)23(26)28/h3-12,14H,2,13H2,1H3,(H,25,27)" 
ET7 InChIKey         InChI                1.06  HMFFZASNCXIJTL-UHFFFAOYSA-N                                                                                                                       
ET7 SMILES_CANONICAL CACTVS               3.385 "CCN1C(=O)c2ccccc2Sc3cc(NC(=O)Cc4ccc(F)cc4)ccc13"                                                                                                 
ET7 SMILES           CACTVS               3.385 "CCN1C(=O)c2ccccc2Sc3cc(NC(=O)Cc4ccc(F)cc4)ccc13"                                                                                                 
ET7 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CCN1c2ccc(cc2Sc3ccccc3C1=O)NC(=O)Cc4ccc(cc4)F"                                                                                                   
ET7 SMILES           "OpenEye OEToolkits" 2.0.7 "CCN1c2ccc(cc2Sc3ccccc3C1=O)NC(=O)Cc4ccc(cc4)F"                                                                                                   
# 
_pdbx_chem_comp_identifier.comp_id           ET7 
_pdbx_chem_comp_identifier.type              "SYSTEMATIC NAME" 
_pdbx_chem_comp_identifier.program           "OpenEye OEToolkits" 
_pdbx_chem_comp_identifier.program_version   2.0.7 
_pdbx_chem_comp_identifier.identifier        "~{N}-(5-ethyl-6-oxidanylidene-benzo[b][1,4]benzothiazepin-2-yl)-2-(4-fluorophenyl)ethanamide" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
ET7 "Create component"  2022-01-12 PDBE 
ET7 "Modify descriptor" 2022-08-22 RCSB 
ET7 "Initial release"   2022-11-23 RCSB 
# 
