data_A1ITT
# 
_chem_comp.id                                    A1ITT 
_chem_comp.name                                  "ethyl 4-[4-(2-chloranyl-5,6-dihydrobenzo[b][1]benzazepin-11-yl)butylamino]butanoate" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C24 H31 Cl N2 O2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2024-11-11 
_chem_comp.pdbx_modified_date                    2025-05-30 
_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                        414.968 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1ITT 
_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        9H9T 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  PDBE 
_chem_comp.pdbx_pcm                              Y 
# 
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.pdbx_n_terminal_atom_flag 
_chem_comp_atom.pdbx_backbone_atom_flag 
_chem_comp_atom.pdbx_c_terminal_atom_flag 
_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 
A1ITT C12  C1  C  0 1 N N N N N N -36.791 29.810 -34.234 -5.561  0.095  -0.322 C12  A1ITT 1  
A1ITT C11  C2  C  0 1 N N N N N N -36.291 29.602 -35.664 -4.246  -0.157 0.418  C11  A1ITT 2  
A1ITT N10  N1  N  0 1 N N N N N N -36.424 28.231 -36.129 -3.124  -0.038 -0.523 N10  A1ITT 3  
A1ITT C02  C3  C  0 1 Y N N N N N -32.270 21.045 -36.629 4.805   2.719  -0.108 C02  A1ITT 4  
A1ITT C03  C4  C  0 1 Y N N N N N -32.348 22.422 -36.826 4.202   1.631  -0.717 C03  A1ITT 5  
A1ITT C04  C5  C  0 1 Y N N N N N -32.862 22.906 -38.056 3.718   0.596  0.073  C04  A1ITT 6  
A1ITT C06  C6  C  0 1 N N N N N N -33.409 25.217 -37.278 1.777   -0.257 -1.160 C06  A1ITT 7  
A1ITT C07  C7  C  0 1 N N N N N N -34.930 25.385 -37.342 0.636   -0.389 -0.150 C07  A1ITT 8  
A1ITT C08  C8  C  0 1 N N N N N N -35.382 26.767 -37.844 -0.700  -0.142 -0.855 C08  A1ITT 9  
A1ITT C09  C9  C  0 1 N N N N N N -35.180 27.877 -36.805 -1.842  -0.274 0.154  C09  A1ITT 10 
A1ITT C13  C10 C  0 1 N N N N N N -35.790 30.366 -33.231 -6.729  -0.029 0.658  C13  A1ITT 11 
A1ITT C14  C11 C  0 1 N N N N N N -36.492 31.335 -32.284 -8.025  0.220  -0.072 C14  A1ITT 12 
A1ITT C16  C12 C  0 1 N N N N N N -34.561 31.856 -31.054 -10.398 0.412  -0.174 C16  A1ITT 13 
A1ITT C17  C13 C  0 1 N N N N N N -34.042 31.716 -29.625 -11.616 0.305  0.745  C17  A1ITT 14 
A1ITT C19  C14 C  0 1 Y N N N N N -32.086 24.988 -39.364 3.545   -1.791 -0.433 C19  A1ITT 15 
A1ITT C20  C15 C  0 1 Y N N N N N -31.342 26.126 -38.969 3.484   -2.517 -1.629 C20  A1ITT 16 
A1ITT C21  C16 C  0 1 Y N N N N N -30.504 26.771 -39.873 3.972   -3.801 -1.702 C21  A1ITT 17 
A1ITT C22  C17 C  0 1 Y N N N N N -30.391 26.290 -41.183 4.536   -4.376 -0.577 C22  A1ITT 18 
A1ITT C23  C18 C  0 1 Y N N N N N -31.117 25.166 -41.574 4.593   -3.667 0.600  C23  A1ITT 19 
A1ITT C24  C19 C  0 1 Y N N N N N -31.976 24.507 -40.659 4.086   -2.367 0.695  C24  A1ITT 20 
A1ITT C25  C20 C  0 1 N N N N N N -32.723 23.266 -41.207 4.172   -1.763 2.073  C25  A1ITT 21 
A1ITT C26  C21 C  0 1 N N N N N N -33.806 22.638 -40.344 3.346   -0.515 2.265  C26  A1ITT 22 
A1ITT C27  C22 C  0 1 Y N N N N N -33.265 22.049 -39.032 3.848   0.631  1.437  C27  A1ITT 23 
A1ITT C28  C23 C  0 1 Y N N N N N -33.194 20.647 -38.838 4.445   1.722  2.047  C28  A1ITT 24 
A1ITT C29  C24 C  0 1 Y N N N N N -32.694 20.160 -37.630 4.924   2.761  1.270  C29  A1ITT 25 
A1ITT N05  N2  N  0 1 N N N N N N -32.946 24.345 -38.348 3.056   -0.492 -0.484 N05  A1ITT 26 
A1ITT O15  O1  O  0 1 N N N N N N -35.942 31.631 -31.033 -9.190  0.163  0.592  O15  A1ITT 27 
A1ITT O18  O2  O  0 1 N N N N N N -37.513 31.840 -32.616 -8.014  0.470  -1.254 O18  A1ITT 28 
A1ITT CL01 CL1 CL 0 0 N N N N N N -31.632 20.403 -35.093 5.416   4.026  -1.073 CL01 A1ITT 29 
A1ITT H1   H1  H  0 1 N N N N N N -37.641 30.507 -34.277 -5.550  1.097  -0.751 H1   A1ITT 30 
A1ITT H2   H2  H  0 1 N N N N N N -37.134 28.835 -33.856 -5.676  -0.640 -1.119 H2   A1ITT 31 
A1ITT H3   H3  H  0 1 N N N N N N -35.228 29.883 -35.706 -4.131  0.578  1.215  H3   A1ITT 32 
A1ITT H4   H4  H  0 1 N N N N N N -36.870 30.255 -36.334 -4.256  -1.159 0.846  H4   A1ITT 33 
A1ITT H5   H5  H  0 1 N N N N N N -37.192 28.159 -36.766 -3.130  0.860  -0.982 H5   A1ITT 34 
A1ITT H7   H7  H  0 1 N N N N N N -32.023 23.107 -36.057 4.109   1.587  -1.792 H7   A1ITT 35 
A1ITT H8   H8  H  0 1 N N N N N N -33.134 24.777 -36.308 1.646   -0.991 -1.955 H8   A1ITT 36 
A1ITT H9   H9  H  0 1 N N N N N N -32.931 26.202 -37.382 1.771   0.746  -1.586 H9   A1ITT 37 
A1ITT H10  H10 H  0 1 N N N N N N -35.338 25.232 -36.332 0.642   -1.391 0.277  H10  A1ITT 38 
A1ITT H11  H11 H  0 1 N N N N N N -35.335 24.620 -38.021 0.767   0.345  0.645  H11  A1ITT 39 
A1ITT H12  H12 H  0 1 N N N N N N -34.803 27.020 -38.744 -0.706  0.860  -1.282 H12  A1ITT 40 
A1ITT H13  H13 H  0 1 N N N N N N -36.451 26.715 -38.098 -0.831  -0.876 -1.650 H13  A1ITT 41 
A1ITT H14  H14 H  0 1 N N N N N N -34.454 27.532 -36.054 -1.710  0.460  0.950  H14  A1ITT 42 
A1ITT H15  H15 H  0 1 N N N N N N -34.786 28.770 -37.312 -1.836  -1.277 0.581  H15  A1ITT 43 
A1ITT H16  H16 H  0 1 N N N N N N -35.356 29.538 -32.651 -6.740  -1.031 1.086  H16  A1ITT 44 
A1ITT H17  H17 H  0 1 N N N N N N -34.990 30.896 -33.769 -6.615  0.706  1.454  H17  A1ITT 45 
A1ITT H18  H18 H  0 1 N N N N N N -34.071 31.116 -31.704 -10.480 -0.324 -0.973 H18  A1ITT 46 
A1ITT H19  H19 H  0 1 N N N N N N -34.353 32.869 -31.430 -10.355 1.413  -0.605 H19  A1ITT 47 
A1ITT H20  H20 H  0 1 N N N N N N -32.956 31.888 -29.610 -11.660 -0.695 1.176  H20  A1ITT 48 
A1ITT H21  H21 H  0 1 N N N N N N -34.539 32.456 -28.980 -11.534 1.042  1.544  H21  A1ITT 49 
A1ITT H22  H22 H  0 1 N N N N N N -34.258 30.703 -29.254 -12.523 0.493  0.170  H22  A1ITT 50 
A1ITT H23  H23 H  0 1 N N N N N N -31.426 26.496 -37.958 3.048   -2.062 -2.507 H23  A1ITT 51 
A1ITT H24  H24 H  0 1 N N N N N N -29.942 27.640 -39.565 3.914   -4.355 -2.627 H24  A1ITT 52 
A1ITT H25  H25 H  0 1 N N N N N N -29.743 26.788 -41.889 4.932   -5.379 -0.623 H25  A1ITT 53 
A1ITT H26  H26 H  0 1 N N N N N N -31.024 24.794 -42.584 5.039   -4.124 1.471  H26  A1ITT 54 
A1ITT H27  H27 H  0 1 N N N N N N -33.194 23.562 -42.156 3.844   -2.509 2.798  H27  A1ITT 55 
A1ITT H28  H28 H  0 1 N N N N N N -31.968 22.489 -41.398 5.215   -1.523 2.280  H28  A1ITT 56 
A1ITT H29  H29 H  0 1 N N N N N N -34.551 23.410 -40.100 2.314   -0.728 1.987  H29  A1ITT 57 
A1ITT H30  H30 H  0 1 N N N N N N -34.287 21.832 -40.917 3.375   -0.230 3.317  H30  A1ITT 58 
A1ITT H31  H31 H  0 1 N N N N N N -33.521 19.968 -39.611 4.538   1.759  3.123  H31  A1ITT 59 
A1ITT H32  H32 H  0 1 N N N N N N -32.633 19.094 -37.465 5.389   3.614  1.743  H32  A1ITT 60 
# 
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 
A1ITT C23 C22  DOUB Y N 1  
A1ITT C23 C24  SING Y N 2  
A1ITT C25 C24  SING N N 3  
A1ITT C25 C26  SING N N 4  
A1ITT C22 C21  SING Y N 5  
A1ITT C24 C19  DOUB Y N 6  
A1ITT C26 C27  SING N N 7  
A1ITT C21 C20  DOUB Y N 8  
A1ITT C19 C20  SING Y N 9  
A1ITT C19 N05  SING N N 10 
A1ITT C27 C28  SING Y N 11 
A1ITT C27 C04  DOUB Y N 12 
A1ITT C28 C29  DOUB Y N 13 
A1ITT N05 C04  SING N N 14 
A1ITT N05 C06  SING N N 15 
A1ITT C04 C03  SING Y N 16 
A1ITT C08 C07  SING N N 17 
A1ITT C08 C09  SING N N 18 
A1ITT C29 C02  SING Y N 19 
A1ITT C07 C06  SING N N 20 
A1ITT C03 C02  DOUB Y N 21 
A1ITT C09 N10  SING N N 22 
A1ITT C02 CL01 SING N N 23 
A1ITT N10 C11  SING N N 24 
A1ITT C11 C12  SING N N 25 
A1ITT C12 C13  SING N N 26 
A1ITT C13 C14  SING N N 27 
A1ITT O18 C14  DOUB N N 28 
A1ITT C14 O15  SING N N 29 
A1ITT C16 O15  SING N N 30 
A1ITT C16 C17  SING N N 31 
A1ITT C12 H1   SING N N 32 
A1ITT C12 H2   SING N N 33 
A1ITT C11 H3   SING N N 34 
A1ITT C11 H4   SING N N 35 
A1ITT N10 H5   SING N N 36 
A1ITT C03 H7   SING N N 37 
A1ITT C06 H8   SING N N 38 
A1ITT C06 H9   SING N N 39 
A1ITT C07 H10  SING N N 40 
A1ITT C07 H11  SING N N 41 
A1ITT C08 H12  SING N N 42 
A1ITT C08 H13  SING N N 43 
A1ITT C09 H14  SING N N 44 
A1ITT C09 H15  SING N N 45 
A1ITT C13 H16  SING N N 46 
A1ITT C13 H17  SING N N 47 
A1ITT C16 H18  SING N N 48 
A1ITT C16 H19  SING N N 49 
A1ITT C17 H20  SING N N 50 
A1ITT C17 H21  SING N N 51 
A1ITT C17 H22  SING N N 52 
A1ITT C20 H23  SING N N 53 
A1ITT C21 H24  SING N N 54 
A1ITT C22 H25  SING N N 55 
A1ITT C23 H26  SING N N 56 
A1ITT C25 H27  SING N N 57 
A1ITT C25 H28  SING N N 58 
A1ITT C26 H29  SING N N 59 
A1ITT C26 H30  SING N N 60 
A1ITT C28 H31  SING N N 61 
A1ITT C29 H32  SING N N 62 
# 
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 
A1ITT InChI            InChI                1.06  "InChI=1S/C24H31ClN2O2/c1-2-29-24(28)10-7-16-26-15-5-6-17-27-22-9-4-3-8-19(22)11-12-20-13-14-21(25)18-23(20)27/h3-4,8-9,13-14,18,26H,2,5-7,10-12,15-17H2,1H3" 
A1ITT InChIKey         InChI                1.06  JBZZTILMWOVNNR-UHFFFAOYSA-N                                                                                                                                   
A1ITT SMILES_CANONICAL CACTVS               3.385 "CCOC(=O)CCCNCCCCN1c2ccccc2CCc3ccc(Cl)cc13"                                                                                                                   
A1ITT SMILES           CACTVS               3.385 "CCOC(=O)CCCNCCCCN1c2ccccc2CCc3ccc(Cl)cc13"                                                                                                                   
A1ITT SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CCOC(=O)CCCNCCCCN1c2ccccc2CCc3c1cc(cc3)Cl"                                                                                                                   
A1ITT SMILES           "OpenEye OEToolkits" 2.0.7 "CCOC(=O)CCCNCCCCN1c2ccccc2CCc3c1cc(cc3)Cl"                                                                                                                   
# 
_pdbx_chem_comp_identifier.comp_id           A1ITT 
_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        "ethyl 4-[4-(2-chloranyl-5,6-dihydrobenzo[b][1]benzazepin-11-yl)butylamino]butanoate" 
# 
_pdbx_chem_comp_pcm.pcm_id                             1 
_pdbx_chem_comp_pcm.comp_id                            A1ITT 
_pdbx_chem_comp_pcm.modified_residue_id                CYS 
_pdbx_chem_comp_pcm.type                               None 
_pdbx_chem_comp_pcm.category                           "Covalent chemical modification" 
_pdbx_chem_comp_pcm.position                           "Amino-acid side chain" 
_pdbx_chem_comp_pcm.polypeptide_position               "Any position" 
_pdbx_chem_comp_pcm.comp_id_linking_atom               C12 
_pdbx_chem_comp_pcm.modified_residue_id_linking_atom   SG 
_pdbx_chem_comp_pcm.uniprot_specific_ptm_accession     ? 
_pdbx_chem_comp_pcm.uniprot_generic_ptm_accession      ? 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
A1ITT "Create component" 2024-11-11 PDBE 
A1ITT "Initial release"  2025-06-04 RCSB 
# 
