data_A1CU8
# 
_chem_comp.id                                    A1CU8 
_chem_comp.name                                  "ethyl 3-[(8aS,9S,10S)-9-{4-[(2-cyclopropylphenyl)methoxy]phenyl}-6,6-dimethyl-8-oxo-7,8,8a,9-tetrahydrotetrazolo[5,1-b]quinazolin-4(6H)-yl]propanoate" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C31 H35 N5 O4" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2025-09-23 
_chem_comp.pdbx_modified_date                    2025-12-05 
_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                        541.641 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1CU8 
_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        9YDR 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  RCSB 
_chem_comp.pdbx_pcm                              ? 
# 
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 
A1CU8 C4  C1  C 0 1 N N N N N N 145.000 160.733 172.580 -2.630 1.073  0.475  C4  A1CU8 1  
A1CU8 C6  C2  C 0 1 N N N N N N 142.592 161.451 172.162 -3.561 -1.095 -0.264 C6  A1CU8 2  
A1CU8 C7  C3  C 0 1 N N N N N N 142.036 160.503 171.101 -5.075 -0.913 -0.387 C7  A1CU8 3  
A1CU8 C8  C4  C 0 1 N N N N N N 140.555 160.689 170.877 -5.763 -2.225 -0.106 C8  A1CU8 4  
A1CU8 C10 C5  C 0 1 N N N N N N 140.929 159.219 168.962 -7.696 -3.600 0.124  C10 A1CU8 5  
A1CU8 C13 C6  C 0 1 Y N N N N N 143.328 160.271 174.234 -2.507 0.523  -1.821 C13 A1CU8 6  
A1CU8 C20 C7  C 0 1 Y N N N N N 146.182 162.309 175.356 1.378  2.940  -1.025 C20 A1CU8 7  
A1CU8 C21 C8  C 0 1 Y N N N N N 146.766 163.309 176.114 2.710  2.602  -0.882 C21 A1CU8 8  
A1CU8 C22 C9  C 0 1 Y N N N N N 147.541 162.973 177.213 3.064  1.302  -0.552 C22 A1CU8 9  
A1CU8 C24 C10 C 0 1 N N N N N N 147.722 165.236 177.994 4.663  -0.390 -0.069 C24 A1CU8 10 
A1CU8 C26 C11 C 0 1 Y N N N N N 146.750 165.223 180.279 7.001  0.499  -0.177 C26 A1CU8 11 
A1CU8 C28 C12 C 0 1 Y N N N N N 147.585 166.563 182.069 8.891  -0.905 0.254  C28 A1CU8 12 
A1CU8 C11 C13 C 0 1 N N N N N N 140.994 159.883 167.625 -9.219 -3.496 0.019  C11 A1CU8 13 
A1CU8 C18 C14 C 0 1 N N R N N N 145.722 159.871 174.840 -1.054 2.354  -0.996 C18 A1CU8 14 
A1CU8 C19 C15 C 0 1 Y N N N N N 146.357 160.969 175.678 0.398  1.983  -0.839 C19 A1CU8 15 
A1CU8 C2  C16 C 0 1 N N N N N N 147.155 159.633 172.778 -1.527 3.010  1.360  C2  A1CU8 16 
A1CU8 C25 C17 C 0 1 Y N N N N N 147.723 165.725 179.417 6.155  -0.572 0.043  C25 A1CU8 17 
A1CU8 C27 C18 C 0 1 Y N N N N N 146.683 165.641 181.596 8.369  0.332  -0.074 C27 A1CU8 18 
A1CU8 C29 C19 C 0 1 Y N N N N N 148.558 167.074 181.229 8.046  -1.977 0.469  C29 A1CU8 19 
A1CU8 C3  C20 C 0 1 N N N N N N 145.910 160.081 173.350 -1.779 2.108  0.310  C3  A1CU8 20 
A1CU8 C30 C21 C 0 1 Y N N N N N 148.644 166.666 179.900 6.677  -1.810 0.366  C30 A1CU8 21 
A1CU8 C31 C22 C 0 1 N N N N N N 149.698 167.311 179.010 5.755  -2.978 0.607  C31 A1CU8 22 
A1CU8 C32 C23 C 0 1 N N N N N N 151.007 167.737 179.605 5.911  -4.200 -0.301 C32 A1CU8 23 
A1CU8 C33 C24 C 0 1 N N N N N N 150.968 166.614 178.617 6.374  -4.265 1.156  C33 A1CU8 24 
A1CU8 C34 C25 C 0 1 Y N N N N N 147.725 161.642 177.548 2.078  0.344  -0.366 C34 A1CU8 25 
A1CU8 C35 C26 C 0 1 Y N N N N N 147.135 160.653 176.782 0.747  0.686  -0.510 C35 A1CU8 26 
A1CU8 C36 C27 C 0 1 N N N N N N 145.389 161.431 171.304 -3.339 0.854  1.791  C36 A1CU8 27 
A1CU8 C37 C28 C 0 1 N N N N N N 146.869 161.339 170.909 -2.460 1.355  2.939  C37 A1CU8 28 
A1CU8 C38 C29 C 0 1 N N N N N N 147.669 162.444 171.603 -1.148 0.570  2.964  C38 A1CU8 29 
A1CU8 C39 C30 C 0 1 N N N N N N 147.010 161.502 169.395 -3.196 1.174  4.268  C39 A1CU8 30 
A1CU8 C40 C31 C 0 1 N N N N N N 147.396 159.965 171.330 -2.168 2.842  2.709  C40 A1CU8 31 
A1CU8 N14 N1  N 0 1 Y N N N N N 142.149 160.062 174.773 -2.832 0.022  -2.978 N14 A1CU8 32 
A1CU8 N15 N2  N 0 1 Y N N N N N 142.406 159.472 175.971 -2.239 0.664  -3.926 N15 A1CU8 33 
A1CU8 N16 N3  N 0 1 Y N N N N N 143.681 159.322 176.164 -1.502 1.609  -3.437 N16 A1CU8 34 
A1CU8 N17 N4  N 0 1 Y N N N N N 144.282 159.827 175.065 -1.647 1.549  -2.053 N17 A1CU8 35 
A1CU8 N5  N5  N 0 1 N N N N N N 143.635 160.834 173.007 -2.893 0.180  -0.537 N5  A1CU8 36 
A1CU8 O1  O1  O 0 1 N N N N N N 147.982 159.018 173.439 -0.773 3.944  1.172  O1  A1CU8 37 
A1CU8 O12 O2  O 0 1 N N N N N N 139.882 161.395 171.580 -5.109 -3.204 0.164  O12 A1CU8 38 
A1CU8 O23 O3  O 0 1 N N N N N N 148.172 163.877 178.026 4.373  0.967  -0.411 O23 A1CU8 39 
A1CU8 O9  O4  O 0 1 N N N N N N 140.046 159.998 169.832 -7.102 -2.305 -0.157 O9  A1CU8 40 
A1CU8 H1  H1  H 0 1 N N N N N N 143.025 162.326 171.656 -3.316 -1.425 0.746  H1  A1CU8 41 
A1CU8 H2  H2  H 0 1 N N N N N N 141.764 161.775 172.810 -3.225 -1.842 -0.982 H2  A1CU8 42 
A1CU8 H3  H3  H 0 1 N N N N N N 142.216 159.467 171.424 -5.411 -0.166 0.332  H3  A1CU8 43 
A1CU8 H4  H4  H 0 1 N N N N N N 142.562 160.688 170.153 -5.321 -0.583 -1.396 H4  A1CU8 44 
A1CU8 H5  H5  H 0 1 N N N N N N 140.532 158.199 168.850 -7.421 -3.914 1.131  H5  A1CU8 45 
A1CU8 H6  H6  H 0 1 N N N N N N 141.936 159.174 169.402 -7.331 -4.331 -0.597 H6  A1CU8 46 
A1CU8 H7  H7  H 0 1 N N N N N N 145.580 162.575 174.500 1.103  3.953  -1.278 H7  A1CU8 47 
A1CU8 H8  H8  H 0 1 N N N N N N 146.619 164.346 175.850 3.476  3.350  -1.028 H8  A1CU8 48 
A1CU8 H9  H9  H 0 1 N N N N N N 148.403 165.847 177.383 4.273  -1.051 -0.844 H9  A1CU8 49 
A1CU8 H10 H10 H 0 1 N N N N N N 146.706 165.289 177.575 4.194  -0.633 0.884  H10 A1CU8 50 
A1CU8 H11 H11 H 0 1 N N N N N N 146.038 164.497 179.914 6.592  1.466  -0.434 H11 A1CU8 51 
A1CU8 H12 H12 H 0 1 N N N N N N 147.534 166.889 183.097 9.960  -1.036 0.335  H12 A1CU8 52 
A1CU8 H13 H13 H 0 1 N N N N N N 141.655 159.307 166.961 -9.493 -3.181 -0.988 H13 A1CU8 53 
A1CU8 H14 H14 H 0 1 N N N N N N 139.985 159.928 167.189 -9.664 -4.468 0.231  H14 A1CU8 54 
A1CU8 H15 H15 H 0 1 N N N N N N 141.389 160.903 167.741 -9.583 -2.764 0.740  H15 A1CU8 55 
A1CU8 H16 H16 H 0 1 N N N N N N 146.170 158.907 175.122 -1.132 3.409  -1.258 H16 A1CU8 56 
A1CU8 H17 H17 H 0 1 N N N N N N 145.923 165.243 182.252 9.030  1.168  -0.251 H17 A1CU8 57 
A1CU8 H18 H18 H 0 1 N N N N N N 149.261 167.800 181.609 8.454  -2.946 0.717  H18 A1CU8 58 
A1CU8 H20 H20 H 0 1 N N N N N N 149.293 167.994 178.249 4.749  -2.721 0.938  H20 A1CU8 59 
A1CU8 H21 H21 H 0 1 N N N N N N 151.223 167.530 180.664 5.007  -4.747 -0.567 H21 A1CU8 60 
A1CU8 H22 H22 H 0 1 N N N N N N 151.451 168.703 179.322 6.680  -4.159 -1.073 H22 A1CU8 61 
A1CU8 H23 H23 H 0 1 N N N N N N 151.155 165.582 178.950 7.448  -4.267 1.343  H23 A1CU8 62 
A1CU8 H24 H24 H 0 1 N N N N N N 151.383 166.755 177.608 5.774  -4.856 1.848  H24 A1CU8 63 
A1CU8 H25 H25 H 0 1 N N N N N N 148.327 161.377 178.405 2.350  -0.669 -0.108 H25 A1CU8 64 
A1CU8 H26 H26 H 0 1 N N N N N N 147.283 159.617 177.048 -0.021 -0.059 -0.366 H26 A1CU8 65 
A1CU8 H27 H27 H 0 1 N N N N N N 145.136 162.496 171.413 -4.282 1.401  1.790  H27 A1CU8 66 
A1CU8 H28 H28 H 0 1 N N N N N N 147.574 162.336 172.694 -0.622 0.710  2.020  H28 A1CU8 67 
A1CU8 H29 H29 H 0 1 N N N N N N 148.728 162.364 171.317 -0.525 0.930  3.783  H29 A1CU8 68 
A1CU8 H30 H30 H 0 1 N N N N N N 147.280 163.426 171.297 -1.361 -0.489 3.108  H30 A1CU8 69 
A1CU8 H31 H31 H 0 1 N N N N N N 148.072 161.436 169.116 -3.420 0.118  4.419  H31 A1CU8 70 
A1CU8 H32 H32 H 0 1 N N N N N N 146.447 160.706 168.887 -2.567 1.532  5.083  H32 A1CU8 71 
A1CU8 H33 H33 H 0 1 N N N N N N 146.612 162.482 169.093 -4.126 1.743  4.250  H33 A1CU8 72 
A1CU8 H34 H34 H 0 1 N N N N N N 146.901 159.201 170.713 -1.491 3.205  3.483  H34 A1CU8 73 
A1CU8 H35 H35 H 0 1 N N N N N N 148.480 159.939 171.145 -3.100 3.407  2.743  H35 A1CU8 74 
A1CU8 H19 H19 H 0 1 N N N N N N 144.795 160.994 170.487 -3.537 -0.209 1.924  H19 A1CU8 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 
A1CU8 C11 C10 SING N N 1  
A1CU8 C10 O9  SING N N 2  
A1CU8 C39 C37 SING N N 3  
A1CU8 O9  C8  SING N N 4  
A1CU8 C8  C7  SING N N 5  
A1CU8 C8  O12 DOUB N N 6  
A1CU8 C37 C36 SING N N 7  
A1CU8 C37 C40 SING N N 8  
A1CU8 C37 C38 SING N N 9  
A1CU8 C7  C6  SING N N 10 
A1CU8 C36 C4  SING N N 11 
A1CU8 C40 C2  SING N N 12 
A1CU8 C6  N5  SING N N 13 
A1CU8 C4  N5  SING N N 14 
A1CU8 C4  C3  DOUB N N 15 
A1CU8 C2  C3  SING N N 16 
A1CU8 C2  O1  DOUB N N 17 
A1CU8 N5  C13 SING N N 18 
A1CU8 C3  C18 SING N N 19 
A1CU8 C13 N14 DOUB Y N 20 
A1CU8 C13 N17 SING Y N 21 
A1CU8 N14 N15 SING Y N 22 
A1CU8 C18 N17 SING N N 23 
A1CU8 C18 C19 SING N N 24 
A1CU8 N17 N16 SING Y N 25 
A1CU8 C20 C19 DOUB Y N 26 
A1CU8 C20 C21 SING Y N 27 
A1CU8 C19 C35 SING Y N 28 
A1CU8 N15 N16 DOUB Y N 29 
A1CU8 C21 C22 DOUB Y N 30 
A1CU8 C35 C34 DOUB Y N 31 
A1CU8 C22 C34 SING Y N 32 
A1CU8 C22 O23 SING N N 33 
A1CU8 C24 O23 SING N N 34 
A1CU8 C24 C25 SING N N 35 
A1CU8 C33 C31 SING N N 36 
A1CU8 C33 C32 SING N N 37 
A1CU8 C31 C32 SING N N 38 
A1CU8 C31 C30 SING N N 39 
A1CU8 C25 C30 DOUB Y N 40 
A1CU8 C25 C26 SING Y N 41 
A1CU8 C30 C29 SING Y N 42 
A1CU8 C26 C27 DOUB Y N 43 
A1CU8 C29 C28 DOUB Y N 44 
A1CU8 C27 C28 SING Y N 45 
A1CU8 C6  H1  SING N N 46 
A1CU8 C6  H2  SING N N 47 
A1CU8 C7  H3  SING N N 48 
A1CU8 C7  H4  SING N N 49 
A1CU8 C10 H5  SING N N 50 
A1CU8 C10 H6  SING N N 51 
A1CU8 C20 H7  SING N N 52 
A1CU8 C21 H8  SING N N 53 
A1CU8 C24 H9  SING N N 54 
A1CU8 C24 H10 SING N N 55 
A1CU8 C26 H11 SING N N 56 
A1CU8 C28 H12 SING N N 57 
A1CU8 C11 H13 SING N N 58 
A1CU8 C11 H14 SING N N 59 
A1CU8 C11 H15 SING N N 60 
A1CU8 C18 H16 SING N N 61 
A1CU8 C27 H17 SING N N 62 
A1CU8 C29 H18 SING N N 63 
A1CU8 C31 H20 SING N N 64 
A1CU8 C32 H21 SING N N 65 
A1CU8 C32 H22 SING N N 66 
A1CU8 C33 H23 SING N N 67 
A1CU8 C33 H24 SING N N 68 
A1CU8 C34 H25 SING N N 69 
A1CU8 C35 H26 SING N N 70 
A1CU8 C36 H27 SING N N 71 
A1CU8 C38 H28 SING N N 72 
A1CU8 C38 H29 SING N N 73 
A1CU8 C38 H30 SING N N 74 
A1CU8 C39 H31 SING N N 75 
A1CU8 C39 H32 SING N N 76 
A1CU8 C39 H33 SING N N 77 
A1CU8 C40 H34 SING N N 78 
A1CU8 C40 H35 SING N N 79 
A1CU8 C36 H19 SING N N 80 
# 
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 
A1CU8 SMILES           ACDLabs              14.52   "O=C(OCC)CCN1C=2CC(C)(C)CC(=O)C=2C(c2ccc(OCc3ccccc3C3CC3)cc2)n2nnnc12"                                                                                                                                    
A1CU8 InChI            InChI                1.06    "InChI=1S/C31H35N5O4/c1-4-39-27(38)15-16-35-25-17-31(2,3)18-26(37)28(25)29(36-30(35)32-33-34-36)21-11-13-23(14-12-21)40-19-22-7-5-6-8-24(22)20-9-10-20/h5-8,11-14,20,29H,4,9-10,15-19H2,1-3H3/t29-/m1/s1" 
A1CU8 InChIKey         InChI                1.06    YAUUTZDTESJUSO-GDLZYMKVSA-N                                                                                                                                                                               
A1CU8 SMILES_CANONICAL CACTVS               3.385   "CCOC(=O)CCN1C2=C([C@H](n3nnnc13)c4ccc(OCc5ccccc5C6CC6)cc4)C(=O)CC(C)(C)C2"                                                                                                                               
A1CU8 SMILES           CACTVS               3.385   "CCOC(=O)CCN1C2=C([CH](n3nnnc13)c4ccc(OCc5ccccc5C6CC6)cc4)C(=O)CC(C)(C)C2"                                                                                                                                
A1CU8 SMILES_CANONICAL "OpenEye OEToolkits" 3.1.0.0 "CCOC(=O)CCN1c2nnnn2[C@@H](C3=C1CC(CC3=O)(C)C)c4ccc(cc4)OCc5ccccc5C6CC6"                                                                                                                                  
A1CU8 SMILES           "OpenEye OEToolkits" 3.1.0.0 "CCOC(=O)CCN1c2nnnn2C(C3=C1CC(CC3=O)(C)C)c4ccc(cc4)OCc5ccccc5C6CC6"                                                                                                                                       
# 
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 
A1CU8 "SYSTEMATIC NAME" ACDLabs              14.52   "ethyl 3-[(9R,10S)-9-{4-[(2-cyclopropylphenyl)methoxy]phenyl}-6,6-dimethyl-8-oxo-5,7,8,9-tetrahydrotetrazolo[5,1-b]quinazolin-4(6H)-yl]propanoate"               
A1CU8 "SYSTEMATIC NAME" "OpenEye OEToolkits" 3.1.0.0 "ethyl 3-[(9~{R})-9-[4-[(2-cyclopropylphenyl)methoxy]phenyl]-6,6-dimethyl-8-oxidanylidene-7,9-dihydro-5~{H}-[1,2,3,4]tetrazolo[5,1-b]quinazolin-4-yl]propanoate" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
A1CU8 "Create component"  2025-09-23 RCSB 
A1CU8 "Modify descriptor" 2025-10-21 RCSB 
A1CU8 "Initial release"   2025-12-10 RCSB 
# 
