data_A1AG1
# 
_chem_comp.id                                    A1AG1 
_chem_comp.name                                  "(2R)-2-[(5R,6S,8R,9aS)-8-amino-1-oxo-5-(2-phenylethyl)hexahydro-1H-pyrrolo[1,2-a][1,4]diazepin-2(3H)-yl]-N-[(3,4-dichlorophenyl)methyl]-4-methylpentanamide" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C29 H38 Cl2 N4 O2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2024-03-04 
_chem_comp.pdbx_modified_date                    2024-05-10 
_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                        545.544 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1AG1 
_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        9AVA 
_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.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 
A1AG1 C11 C1  C  0 1 Y N N N N N -67.969 -22.013 -35.942 8.743  2.303  0.883  C11 A1AG1 1  
A1AG1 C13 C2  C  0 1 N N N N N N -67.952 -26.951 -37.951 2.984  0.338  -1.721 C13 A1AG1 2  
A1AG1 C14 C3  C  0 1 N N N N N N -66.508 -27.152 -38.411 1.701  -0.423 -2.056 C14 A1AG1 3  
A1AG1 C16 C4  C  0 1 N N R N N N -65.896 -29.358 -39.464 -0.262 -0.058 -0.485 C16 A1AG1 4  
A1AG1 C17 C5  C  0 1 N N N N N N -64.520 -29.097 -40.089 -0.147 0.568  0.907  C17 A1AG1 5  
A1AG1 C18 C6  C  0 1 N N N N N N -64.023 -30.195 -41.031 -1.387 1.420  1.186  C18 A1AG1 6  
A1AG1 C19 C7  C  0 1 N N N N N N -62.695 -29.807 -41.669 -1.351 1.913  2.634  C19 A1AG1 7  
A1AG1 C21 C8  C  0 1 N N N N N N -67.057 -29.159 -40.440 -1.401 -1.044 -0.499 C21 A1AG1 8  
A1AG1 C22 C9  C  0 1 N N N N N N -69.289 -29.893 -41.106 -3.783 -1.557 -0.465 C22 A1AG1 9  
A1AG1 C23 C10 C  0 1 Y N N N N N -70.195 -28.744 -40.739 -5.092 -0.814 -0.540 C23 A1AG1 10 
A1AG1 C24 C11 C  0 1 Y N N N N N -70.891 -28.755 -39.536 -5.685 -0.581 -1.766 C24 A1AG1 11 
A1AG1 C25 C12 C  0 1 Y N N N N N -71.676 -27.680 -39.155 -6.885 0.102  -1.835 C25 A1AG1 12 
A1AG1 C26 C13 C  0 1 Y N N N N N -71.767 -26.567 -39.974 -7.493 0.551  -0.677 C26 A1AG1 13 
A1AG1 C28 C14 C  0 1 Y N N N N N -70.313 -27.632 -41.572 -5.701 -0.370 0.619  C28 A1AG1 14 
A1AG1 C1  C15 C  0 1 N N N N N N -65.716 -28.852 -34.506 3.066  -3.513 0.642  C1  A1AG1 15 
A1AG1 C2  C16 C  0 1 N N R N N N -67.012 -29.244 -33.790 4.458  -3.189 1.234  C2  A1AG1 16 
A1AG1 O1  O1  O  0 1 N N N N N N -67.019 -28.282 -41.300 -1.173 -2.235 -0.469 O1  A1AG1 17 
A1AG1 C3  C17 C  0 1 N N N N N N -67.968 -28.157 -34.266 5.062  -2.209 0.193  C3  A1AG1 18 
A1AG1 C4  C18 C  0 1 N N R N N N -68.168 -26.886 -36.422 4.119  -0.637 -1.422 C4  A1AG1 19 
A1AG1 N1  N1  N  0 1 N N N N N N -66.084 -28.553 -38.259 0.987  -0.749 -0.813 N1  A1AG1 20 
A1AG1 C5  C19 C  0 1 N N N N N N -69.635 -26.544 -36.156 5.419  0.152  -1.255 C5  A1AG1 21 
A1AG1 C6  C20 C  0 1 N N N N N N -70.089 -25.119 -36.501 5.292  1.097  -0.059 C6  A1AG1 22 
A1AG1 N2  N2  N  0 1 N N N N N N -68.113 -29.950 -40.248 -2.674 -0.604 -0.546 N2  A1AG1 23 
A1AG1 N3  N3  N  0 1 N N N N N N -66.753 -29.339 -32.351 5.275  -4.406 1.336  N3  A1AG1 24 
A1AG1 C7  C21 C  0 1 Y N N N N N -69.320 -24.013 -35.816 6.529  1.951  0.041  C7  A1AG1 25 
A1AG1 C8  C22 C  0 1 Y N N N N N -69.203 -23.973 -34.425 6.587  3.165  -0.618 C8  A1AG1 26 
A1AG1 C9  C23 C  0 1 Y N N N N N -68.452 -22.983 -33.806 7.720  3.950  -0.523 C9  A1AG1 27 
A1AG1 C10 C24 C  0 1 Y N N N N N -67.835 -22.001 -34.562 8.800  3.517  0.223  C10 A1AG1 28 
A1AG1 C12 C25 C  0 1 Y N N N N N -68.698 -23.015 -36.565 7.607  1.520  0.791  C12 A1AG1 29 
A1AG1 C15 C26 C  0 1 N N N N N N -65.902 -29.130 -37.048 1.479  -1.680 0.022  C15 A1AG1 30 
A1AG1 C20 C27 C  0 1 N N N N N N -63.896 -31.545 -40.317 -1.404 2.622  0.239  C20 A1AG1 31 
A1AG1 C27 C28 C  0 1 Y N N N N N -71.090 -26.550 -41.194 -6.899 0.317  0.552  C27 A1AG1 32 
A1AG1 CL  CL1 CL 0 0 N N N N N N -71.228 -25.206 -42.284 -7.664 0.875  2.007  CL  A1AG1 33 
A1AG1 CL1 CL2 CL 0 0 N N N N N N -72.685 -25.198 -39.424 -9.000 1.409  -0.764 CL1 A1AG1 34 
A1AG1 O   O2  O  0 1 N N N N N N -65.603 -30.308 -36.921 0.891  -1.967 1.043  O   A1AG1 35 
A1AG1 C   C29 C  0 1 N N S N N N -66.180 -28.238 -35.832 2.772  -2.362 -0.334 C   A1AG1 36 
A1AG1 N   N4  N  0 1 N N N N N N -67.641 -28.068 -35.706 3.885  -1.410 -0.225 N   A1AG1 37 
A1AG1 H1  H1  H  0 1 N N N N N N -67.504 -21.239 -36.534 9.587  1.965  1.465  H1  A1AG1 38 
A1AG1 H2  H2  H  0 1 N N N N N N -68.316 -26.007 -38.384 3.262  0.966  -2.568 H2  A1AG1 39 
A1AG1 H3  H3  H  0 1 N N N N N N -68.550 -27.788 -38.341 2.810  0.967  -0.848 H3  A1AG1 40 
A1AG1 H4  H4  H  0 1 N N N N N N -65.848 -26.511 -37.808 1.066  0.196  -2.689 H4  A1AG1 41 
A1AG1 H5  H5  H  0 1 N N N N N N -66.427 -26.867 -39.470 1.952  -1.344 -2.583 H5  A1AG1 42 
A1AG1 H6  H6  H  0 1 N N N N N N -65.912 -30.416 -39.163 -0.449 0.724  -1.221 H6  A1AG1 43 
A1AG1 H7  H7  H  0 1 N N N N N N -63.789 -28.989 -39.274 -0.073 -0.221 1.655  H7  A1AG1 44 
A1AG1 H8  H8  H  0 1 N N N N N N -64.576 -28.157 -40.658 0.742  1.196  0.950  H8  A1AG1 45 
A1AG1 H9  H9  H  0 1 N N N N N N -64.764 -30.309 -41.836 -2.283 0.821  1.029  H9  A1AG1 46 
A1AG1 H10 H10 H  0 1 N N N N N N -62.801 -28.837 -42.177 -2.234 2.520  2.833  H10 A1AG1 47 
A1AG1 H11 H11 H  0 1 N N N N N N -61.923 -29.730 -40.890 -1.339 1.058  3.309  H11 A1AG1 48 
A1AG1 H12 H12 H  0 1 N N N N N N -62.402 -30.574 -42.401 -0.455 2.513  2.792  H12 A1AG1 49 
A1AG1 H13 H13 H  0 1 N N N N N N -69.849 -30.834 -41.005 -3.727 -2.101 0.477  H13 A1AG1 50 
A1AG1 H14 H14 H  0 1 N N N N N N -68.963 -29.770 -42.149 -3.718 -2.261 -1.295 H14 A1AG1 51 
A1AG1 H15 H15 H  0 1 N N N N N N -70.818 -29.616 -38.888 -5.211 -0.931 -2.671 H15 A1AG1 52 
A1AG1 H16 H16 H  0 1 N N N N N N -72.217 -27.709 -38.220 -7.348 0.285  -2.794 H16 A1AG1 53 
A1AG1 H17 H17 H  0 1 N N N N N N -69.794 -27.615 -42.519 -5.237 -0.553 1.577  H17 A1AG1 54 
A1AG1 H18 H18 H  0 1 N N N N N N -65.088 -29.737 -34.686 3.092  -4.464 0.109  H18 A1AG1 55 
A1AG1 H19 H19 H  0 1 N N N N N N -65.152 -28.117 -33.914 2.315  -3.543 1.432  H19 A1AG1 56 
A1AG1 H20 H20 H  0 1 N N N N N N -67.353 -30.217 -34.174 4.360  -2.709 2.208  H20 A1AG1 57 
A1AG1 H21 H21 H  0 1 N N N N N N -67.776 -27.203 -33.753 5.817  -1.572 0.654  H21 A1AG1 58 
A1AG1 H22 H22 H  0 1 N N N N N N -69.017 -28.452 -34.112 5.482  -2.754 -0.652 H22 A1AG1 59 
A1AG1 H23 H23 H  0 1 N N N N N N -67.586 -26.021 -36.072 4.228  -1.321 -2.265 H23 A1AG1 60 
A1AG1 H24 H24 H  0 1 N N N N N N -69.824 -26.703 -35.084 6.245  -0.539 -1.086 H24 A1AG1 61 
A1AG1 H25 H25 H  0 1 N N N N N N -70.251 -27.241 -36.744 5.611  0.732  -2.158 H25 A1AG1 62 
A1AG1 H26 H26 H  0 1 N N N N N N -69.985 -24.983 -37.588 4.419  1.737  -0.193 H26 A1AG1 63 
A1AG1 H27 H27 H  0 1 N N N N N N -71.148 -25.022 -36.219 5.178  0.514  0.855  H27 A1AG1 64 
A1AG1 H28 H28 H  0 1 N N N N N N -68.097 -30.603 -39.491 -2.856 0.345  -0.632 H28 A1AG1 65 
A1AG1 H29 H29 H  0 1 N N N N N N -67.595 -29.595 -31.876 6.184  -4.199 1.722  H29 A1AG1 66 
A1AG1 H30 H30 H  0 1 N N N N N N -66.052 -30.033 -32.184 4.804  -5.113 1.880  H30 A1AG1 67 
A1AG1 H32 H32 H  0 1 N N N N N N -69.702 -24.720 -33.825 5.744  3.502  -1.204 H32 A1AG1 68 
A1AG1 H33 H33 H  0 1 N N N N N N -68.349 -22.979 -32.731 7.765  4.899  -1.037 H33 A1AG1 69 
A1AG1 H34 H34 H  0 1 N N N N N N -67.253 -21.230 -34.080 9.689  4.127  0.291  H34 A1AG1 70 
A1AG1 H35 H35 H  0 1 N N N N N N -68.785 -23.022 -37.641 7.562  0.572  1.306  H35 A1AG1 71 
A1AG1 H36 H36 H  0 1 N N N N N N -64.861 -31.812 -39.862 -1.526 2.274  -0.787 H36 A1AG1 72 
A1AG1 H37 H37 H  0 1 N N N N N N -63.607 -32.318 -41.044 -2.234 3.279  0.500  H37 A1AG1 73 
A1AG1 H38 H38 H  0 1 N N N N N N -63.128 -31.474 -39.533 -0.466 3.169  0.329  H38 A1AG1 74 
A1AG1 H39 H39 H  0 1 N N N N N N -65.694 -27.262 -35.974 2.716  -2.748 -1.352 H39 A1AG1 75 
# 
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 
A1AG1 CL  C27 SING N N 1  
A1AG1 C19 C18 SING N N 2  
A1AG1 C28 C27 DOUB Y N 3  
A1AG1 C28 C23 SING Y N 4  
A1AG1 O1  C21 DOUB N N 5  
A1AG1 C27 C26 SING Y N 6  
A1AG1 C22 C23 SING N N 7  
A1AG1 C22 N2  SING N N 8  
A1AG1 C18 C20 SING N N 9  
A1AG1 C18 C17 SING N N 10 
A1AG1 C23 C24 DOUB Y N 11 
A1AG1 C21 N2  SING N N 12 
A1AG1 C21 C16 SING N N 13 
A1AG1 C17 C16 SING N N 14 
A1AG1 C26 CL1 SING N N 15 
A1AG1 C26 C25 DOUB Y N 16 
A1AG1 C24 C25 SING Y N 17 
A1AG1 C16 N1  SING N N 18 
A1AG1 C14 N1  SING N N 19 
A1AG1 C14 C13 SING N N 20 
A1AG1 N1  C15 SING N N 21 
A1AG1 C13 C4  SING N N 22 
A1AG1 C15 O   DOUB N N 23 
A1AG1 C15 C   SING N N 24 
A1AG1 C12 C11 DOUB Y N 25 
A1AG1 C12 C7  SING Y N 26 
A1AG1 C6  C5  SING N N 27 
A1AG1 C6  C7  SING N N 28 
A1AG1 C4  C5  SING N N 29 
A1AG1 C4  N   SING N N 30 
A1AG1 C11 C10 SING Y N 31 
A1AG1 C   N   SING N N 32 
A1AG1 C   C1  SING N N 33 
A1AG1 C7  C8  DOUB Y N 34 
A1AG1 N   C3  SING N N 35 
A1AG1 C10 C9  DOUB Y N 36 
A1AG1 C1  C2  SING N N 37 
A1AG1 C8  C9  SING Y N 38 
A1AG1 C3  C2  SING N N 39 
A1AG1 C2  N3  SING N N 40 
A1AG1 C11 H1  SING N N 41 
A1AG1 C13 H2  SING N N 42 
A1AG1 C13 H3  SING N N 43 
A1AG1 C14 H4  SING N N 44 
A1AG1 C14 H5  SING N N 45 
A1AG1 C16 H6  SING N N 46 
A1AG1 C17 H7  SING N N 47 
A1AG1 C17 H8  SING N N 48 
A1AG1 C18 H9  SING N N 49 
A1AG1 C19 H10 SING N N 50 
A1AG1 C19 H11 SING N N 51 
A1AG1 C19 H12 SING N N 52 
A1AG1 C22 H13 SING N N 53 
A1AG1 C22 H14 SING N N 54 
A1AG1 C24 H15 SING N N 55 
A1AG1 C25 H16 SING N N 56 
A1AG1 C28 H17 SING N N 57 
A1AG1 C1  H18 SING N N 58 
A1AG1 C1  H19 SING N N 59 
A1AG1 C2  H20 SING N N 60 
A1AG1 C3  H21 SING N N 61 
A1AG1 C3  H22 SING N N 62 
A1AG1 C4  H23 SING N N 63 
A1AG1 C5  H24 SING N N 64 
A1AG1 C5  H25 SING N N 65 
A1AG1 C6  H26 SING N N 66 
A1AG1 C6  H27 SING N N 67 
A1AG1 N2  H28 SING N N 68 
A1AG1 N3  H29 SING N N 69 
A1AG1 N3  H30 SING N N 70 
A1AG1 C8  H32 SING N N 71 
A1AG1 C9  H33 SING N N 72 
A1AG1 C10 H34 SING N N 73 
A1AG1 C12 H35 SING N N 74 
A1AG1 C20 H36 SING N N 75 
A1AG1 C20 H37 SING N N 76 
A1AG1 C20 H38 SING N N 77 
A1AG1 C   H39 SING N N 78 
# 
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 
A1AG1 SMILES           ACDLabs              12.01 "Clc1ccc(cc1Cl)CNC(=O)C(CC(C)C)N1CCC(CCc2ccccc2)N2CC(N)CC2C1=O"                                                                                                                                                                       
A1AG1 InChI            InChI                1.06  "InChI=1S/C29H38Cl2N4O2/c1-19(2)14-26(28(36)33-17-21-9-11-24(30)25(31)15-21)34-13-12-23(10-8-20-6-4-3-5-7-20)35-18-22(32)16-27(35)29(34)37/h3-7,9,11,15,19,22-23,26-27H,8,10,12-14,16-18,32H2,1-2H3,(H,33,36)/t22-,23-,26-,27+/m1/s1" 
A1AG1 InChIKey         InChI                1.06  OUNCNWBQPZONLJ-CIMSBJEKSA-N                                                                                                                                                                                                           
A1AG1 SMILES_CANONICAL CACTVS               3.385 "CC(C)C[C@@H](N1CC[C@@H](CCc2ccccc2)N3C[C@H](N)C[C@H]3C1=O)C(=O)NCc4ccc(Cl)c(Cl)c4"                                                                                                                                                   
A1AG1 SMILES           CACTVS               3.385 "CC(C)C[CH](N1CC[CH](CCc2ccccc2)N3C[CH](N)C[CH]3C1=O)C(=O)NCc4ccc(Cl)c(Cl)c4"                                                                                                                                                         
A1AG1 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CC(C)C[C@H](C(=O)NCc1ccc(c(c1)Cl)Cl)N2CC[C@H](N3C[C@@H](C[C@H]3C2=O)N)CCc4ccccc4"                                                                                                                                                    
A1AG1 SMILES           "OpenEye OEToolkits" 2.0.7 "CC(C)CC(C(=O)NCc1ccc(c(c1)Cl)Cl)N2CCC(N3CC(CC3C2=O)N)CCc4ccccc4"                                                                                                                                                                     
# 
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 
A1AG1 "SYSTEMATIC NAME" ACDLabs              12.01 "(2R)-2-[(5R,6S,8R,9aS)-8-amino-1-oxo-5-(2-phenylethyl)hexahydro-1H-pyrrolo[1,2-a][1,4]diazepin-2(3H)-yl]-N-[(3,4-dichlorophenyl)methyl]-4-methylpentanamide"                                            
A1AG1 "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "(2~{R})-2-[(5~{R},8~{R},9~{a}~{S})-8-azanyl-1-oxidanylidene-5-(2-phenylethyl)-4,5,7,8,9,9~{a}-hexahydro-3~{H}-pyrrolo[1,2-a][1,4]diazepin-2-yl]-~{N}-[(3,4-dichlorophenyl)methyl]-4-methyl-pentanamide" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
A1AG1 "Create component" 2024-03-04 RCSB 
A1AG1 "Initial release"  2024-05-15 RCSB 
# 
