data_A1CVG
# 
_chem_comp.id                                    A1CVG 
_chem_comp.name                                  "(8aR,9S,10R)-9-{4-[(2-cyclopropylphenyl)methoxy]phenyl}-6,6-dimethyl-6,7,8a,9-tetrahydrotetrazolo[5,1-b]quinazolin-8(5H)-one" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C26 H27 N5 O2" 
_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                        441.525 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1CVG 
_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        9YDQ 
_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 
A1CVG N1  N1  N 0 1 Y N N N N N 170.366 163.991 140.187 -3.568 -3.385 1.212  N1  A1CVG 1  
A1CVG C7  C1  C 0 1 N N N N N N 168.559 159.633 139.015 -4.394 1.386  1.752  C7  A1CVG 2  
A1CVG C8  C2  C 0 1 Y N N N N N 170.393 162.677 140.050 -3.453 -2.121 0.924  C8  A1CVG 3  
A1CVG N2  N2  N 0 1 Y N N N N N 171.487 164.291 140.893 -3.198 -4.108 0.211  N2  A1CVG 4  
A1CVG C9  C3  C 0 1 N N R N N N 171.927 160.799 140.625 -2.702 -0.779 -1.021 C9  A1CVG 5  
A1CVG O1  O1  O 0 1 N N N N N N 176.147 159.792 136.963 2.865  0.017  -1.329 O1  A1CVG 6  
A1CVG C1  C4  C 0 1 N N N N N N 168.768 158.120 139.174 -5.082 2.329  0.762  C1  A1CVG 7  
A1CVG C5  C5  C 0 1 N N N N N N 170.694 159.975 140.315 -3.330 0.366  -0.254 C5  A1CVG 8  
A1CVG C6  C6  C 0 1 N N N N N N 169.637 160.482 139.625 -3.789 0.220  1.007  C6  A1CVG 9  
A1CVG N3  N3  N 0 1 Y N N N N N 172.173 163.224 141.171 -2.824 -3.355 -0.774 N3  A1CVG 10 
A1CVG C4  C7  C 0 1 N N N N N N 170.611 158.642 140.864 -3.418 1.604  -0.916 C4  A1CVG 11 
A1CVG C3  C8  C 0 1 N N N N N N 169.358 157.861 140.565 -4.039 2.804  -0.256 C3  A1CVG 12 
A1CVG C2  C9  C 0 1 N N N N N N 167.425 157.402 139.046 -6.206 1.585  0.037  C2  A1CVG 13 
A1CVG N4  N4  N 0 1 Y N N N N N 171.486 162.191 140.629 -2.973 -2.038 -0.344 N4  A1CVG 14 
A1CVG N   N5  N 0 1 N N N N N N 169.464 161.845 139.508 -3.732 -0.986 1.666  N   A1CVG 15 
A1CVG C   C10 C 0 1 N N N N N N 169.716 157.600 138.091 -5.658 3.532  1.510  C   A1CVG 16 
A1CVG O   O2  O 0 1 N N N N N N 171.514 158.168 141.543 -2.984 1.706  -2.046 O   A1CVG 17 
A1CVG C10 C11 C 0 1 Y N N N N N 173.050 160.586 139.621 -1.213 -0.566 -1.103 C10 A1CVG 18 
A1CVG C11 C12 C 0 1 Y N N N N N 174.367 160.486 140.045 -0.600 -0.442 -2.337 C11 A1CVG 19 
A1CVG C12 C13 C 0 1 Y N N N N N 175.388 160.211 139.152 0.765  -0.247 -2.415 C12 A1CVG 20 
A1CVG C13 C14 C 0 1 Y N N N N N 175.100 160.057 137.806 1.522  -0.174 -1.254 C13 A1CVG 21 
A1CVG C14 C15 C 0 1 N N N N N N 176.500 160.802 136.010 3.580  0.082  -0.093 C14 A1CVG 22 
A1CVG C15 C16 C 0 1 Y N N N N N 177.831 161.400 136.384 5.046  0.297  -0.372 C15 A1CVG 23 
A1CVG C16 C17 C 0 1 Y N N N N N 177.823 162.667 136.966 5.494  0.398  -1.676 C16 A1CVG 24 
A1CVG C17 C18 C 0 1 Y N N N N N 179.006 163.299 137.306 6.838  0.595  -1.932 C17 A1CVG 25 
A1CVG C18 C19 C 0 1 Y N N N N N 180.208 162.676 137.080 7.734  0.691  -0.884 C18 A1CVG 26 
A1CVG C19 C20 C 0 1 Y N N N N N 180.239 161.417 136.509 7.286  0.590  0.420  C19 A1CVG 27 
A1CVG C20 C21 C 0 1 Y N N N N N 179.061 160.762 136.156 5.941  0.398  0.676  C20 A1CVG 28 
A1CVG C21 C22 C 0 1 N N N N N N 179.153 159.358 135.573 5.452  0.294  2.097  C21 A1CVG 29 
A1CVG C22 C23 C 0 1 N N N N N N 178.873 158.115 136.374 6.449  0.613  3.213  C22 A1CVG 30 
A1CVG C23 C24 C 0 1 N N N N N N 180.268 158.454 136.023 6.023  -0.834 2.960  C23 A1CVG 31 
A1CVG C24 C25 C 0 1 Y N N N N N 173.791 160.163 137.361 0.905  -0.298 -0.018 C24 A1CVG 32 
A1CVG C25 C26 C 0 1 Y N N N N N 172.778 160.420 138.269 -0.462 -0.488 0.055  C25 A1CVG 33 
A1CVG H1  H1  H 0 1 N N N N N N 168.510 159.861 137.940 -3.609 1.926  2.280  H1  A1CVG 34 
A1CVG H2  H2  H 0 1 N N N N N N 167.603 159.899 139.490 -5.127 1.018  2.470  H2  A1CVG 35 
A1CVG H3  H3  H 0 1 N N N N N N 172.293 160.527 141.626 -3.119 -0.812 -2.027 H3  A1CVG 36 
A1CVG H5  H5  H 0 1 N N N N N N 168.599 158.127 141.316 -4.521 3.426  -1.009 H5  A1CVG 37 
A1CVG H6  H6  H 0 1 N N N N N N 169.593 156.789 140.645 -3.266 3.379  0.255  H6  A1CVG 38 
A1CVG H7  H7  H 0 1 N N N N N N 166.737 157.770 139.821 -6.935 1.231  0.766  H7  A1CVG 39 
A1CVG H8  H8  H 0 1 N N N N N N 166.997 157.600 138.052 -6.693 2.259  -0.667 H8  A1CVG 40 
A1CVG H9  H9  H 0 1 N N N N N N 167.575 156.320 139.172 -5.789 0.734  -0.502 H9  A1CVG 41 
A1CVG H10 H10 H 0 1 N N N N N N 169.857 156.516 138.216 -4.852 4.064  2.016  H10 A1CVG 42 
A1CVG H11 H11 H 0 1 N N N N N N 169.285 157.802 137.099 -6.146 4.201  0.802  H11 A1CVG 43 
A1CVG H12 H12 H 0 1 N N N N N N 170.687 158.109 138.179 -6.385 3.188  2.246  H12 A1CVG 44 
A1CVG H13 H13 H 0 1 N N N N N N 174.600 160.625 141.090 -1.190 -0.499 -3.240 H13 A1CVG 45 
A1CVG H14 H14 H 0 1 N N N N N N 176.405 160.117 139.503 1.243  -0.151 -3.379 H14 A1CVG 46 
A1CVG H15 H15 H 0 1 N N N N N N 175.732 161.589 136.008 3.199  0.910  0.504  H15 A1CVG 47 
A1CVG H16 H16 H 0 1 N N N N N N 176.568 160.353 135.008 3.448  -0.852 0.453  H16 A1CVG 48 
A1CVG H17 H17 H 0 1 N N N N N N 176.881 163.161 137.154 4.793  0.323  -2.495 H17 A1CVG 49 
A1CVG H18 H18 H 0 1 N N N N N N 178.984 164.283 137.750 7.188  0.674  -2.951 H18 A1CVG 50 
A1CVG H19 H19 H 0 1 N N N N N N 181.130 163.170 137.348 8.784  0.845  -1.084 H19 A1CVG 51 
A1CVG H20 H20 H 0 1 N N N N N N 181.189 160.935 136.334 7.986  0.664  1.239  H20 A1CVG 52 
A1CVG H21 H21 H 0 1 N N N N N N 178.901 159.288 134.505 4.410  0.572  2.258  H21 A1CVG 53 
A1CVG H22 H22 H 0 1 N N N N N N 178.534 158.199 137.417 7.459  0.899  2.919  H22 A1CVG 54 
A1CVG H23 H23 H 0 1 N N N N N N 178.381 157.254 135.897 6.064  1.103  4.107  H23 A1CVG 55 
A1CVG H24 H24 H 0 1 N N N N N N 180.811 157.845 135.286 5.356  -1.297 3.688  H24 A1CVG 56 
A1CVG H25 H25 H 0 1 N N N N N N 180.964 158.790 136.806 6.752  -1.500 2.499  H25 A1CVG 57 
A1CVG H26 H26 H 0 1 N N N N N N 173.563 160.046 136.312 1.492  -0.242 0.887  H26 A1CVG 58 
A1CVG H27 H27 H 0 1 N N N N N N 171.759 160.493 137.920 -0.942 -0.584 1.017  H27 A1CVG 59 
A1CVG H4  H4  H 0 1 N N N N N N 168.667 162.216 139.032 -3.884 -1.039 2.622  H4  A1CVG 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 
A1CVG C21 C23 SING N N 1  
A1CVG C21 C20 SING N N 2  
A1CVG C21 C22 SING N N 3  
A1CVG C14 C15 SING N N 4  
A1CVG C14 O1  SING N N 5  
A1CVG C23 C22 SING N N 6  
A1CVG C20 C15 DOUB Y N 7  
A1CVG C20 C19 SING Y N 8  
A1CVG C15 C16 SING Y N 9  
A1CVG C19 C18 DOUB Y N 10 
A1CVG O1  C13 SING N N 11 
A1CVG C16 C17 DOUB Y N 12 
A1CVG C18 C17 SING Y N 13 
A1CVG C24 C13 DOUB Y N 14 
A1CVG C24 C25 SING Y N 15 
A1CVG C13 C12 SING Y N 16 
A1CVG C   C1  SING N N 17 
A1CVG C25 C10 DOUB Y N 18 
A1CVG C7  C1  SING N N 19 
A1CVG C7  C6  SING N N 20 
A1CVG C2  C1  SING N N 21 
A1CVG C12 C11 DOUB Y N 22 
A1CVG C1  C3  SING N N 23 
A1CVG N   C6  SING N N 24 
A1CVG N   C8  SING N N 25 
A1CVG C10 C11 SING Y N 26 
A1CVG C10 C9  SING N N 27 
A1CVG C6  C5  DOUB N N 28 
A1CVG C8  N1  DOUB Y N 29 
A1CVG C8  N4  SING Y N 30 
A1CVG N1  N2  SING Y N 31 
A1CVG C5  C9  SING N N 32 
A1CVG C5  C4  SING N N 33 
A1CVG C3  C4  SING N N 34 
A1CVG C9  N4  SING N N 35 
A1CVG N4  N3  SING Y N 36 
A1CVG C4  O   DOUB N N 37 
A1CVG N2  N3  DOUB Y N 38 
A1CVG C7  H1  SING N N 39 
A1CVG C7  H2  SING N N 40 
A1CVG C9  H3  SING N N 41 
A1CVG C3  H5  SING N N 42 
A1CVG C3  H6  SING N N 43 
A1CVG C2  H7  SING N N 44 
A1CVG C2  H8  SING N N 45 
A1CVG C2  H9  SING N N 46 
A1CVG C   H10 SING N N 47 
A1CVG C   H11 SING N N 48 
A1CVG C   H12 SING N N 49 
A1CVG C11 H13 SING N N 50 
A1CVG C12 H14 SING N N 51 
A1CVG C14 H15 SING N N 52 
A1CVG C14 H16 SING N N 53 
A1CVG C16 H17 SING N N 54 
A1CVG C17 H18 SING N N 55 
A1CVG C18 H19 SING N N 56 
A1CVG C19 H20 SING N N 57 
A1CVG C21 H21 SING N N 58 
A1CVG C22 H22 SING N N 59 
A1CVG C22 H23 SING N N 60 
A1CVG C23 H24 SING N N 61 
A1CVG C23 H25 SING N N 62 
A1CVG C24 H26 SING N N 63 
A1CVG C25 H27 SING N N 64 
A1CVG N   H4  SING N N 65 
# 
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 
A1CVG SMILES           ACDLabs              14.52   "O=C1CC(C)(C)CC=2Nc3nnnn3C(c3ccc(OCc4ccccc4C4CC4)cc3)C=21"                                                                                                                                    
A1CVG InChI            InChI                1.06    "InChI=1S/C26H27N5O2/c1-26(2)13-21-23(22(32)14-26)24(31-25(27-21)28-29-30-31)17-9-11-19(12-10-17)33-15-18-5-3-4-6-20(18)16-7-8-16/h3-6,9-12,16,24H,7-8,13-15H2,1-2H3,(H,27,28,30)/t24-/m1/s1" 
A1CVG InChIKey         InChI                1.06    ARVXHSFXFQOSJX-XMMPIXPASA-N                                                                                                                                                                   
A1CVG SMILES_CANONICAL CACTVS               3.385   "CC1(C)CC(=O)C2=C(C1)Nc3nnnn3[C@@H]2c4ccc(OCc5ccccc5C6CC6)cc4"                                                                                                                                
A1CVG SMILES           CACTVS               3.385   "CC1(C)CC(=O)C2=C(C1)Nc3nnnn3[CH]2c4ccc(OCc5ccccc5C6CC6)cc4"                                                                                                                                  
A1CVG SMILES_CANONICAL "OpenEye OEToolkits" 3.1.0.0 "CC1(CC2=C([C@H](n3c(nnn3)N2)c4ccc(cc4)OCc5ccccc5C6CC6)C(=O)C1)C"                                                                                                                             
A1CVG SMILES           "OpenEye OEToolkits" 3.1.0.0 "CC1(CC2=C(C(n3c(nnn3)N2)c4ccc(cc4)OCc5ccccc5C6CC6)C(=O)C1)C"                                                                                                                                 
# 
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 
A1CVG "SYSTEMATIC NAME" ACDLabs              14.52   "(9R,10R)-9-{4-[(2-cyclopropylphenyl)methoxy]phenyl}-6,6-dimethyl-5,6,7,9-tetrahydrotetrazolo[5,1-b]quinazolin-8(4H)-one"      
A1CVG "SYSTEMATIC NAME" "OpenEye OEToolkits" 3.1.0.0 "(9~{R})-9-[4-[(2-cyclopropylphenyl)methoxy]phenyl]-6,6-dimethyl-4,5,7,9-tetrahydro-[1,2,3,4]tetrazolo[5,1-b]quinazolin-8-one" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
A1CVG "Create component"  2025-09-23 RCSB 
A1CVG "Modify descriptor" 2025-10-21 RCSB 
A1CVG "Initial release"   2025-12-10 RCSB 
# 
