data_A1CCE
# 
_chem_comp.id                                    A1CCE 
_chem_comp.name                                  "(4S,8aR)-7-{5-[(6R,13R,14S)-5,14-dihydro-7H-6,14-methanopyrido[3',2':4,5]imidazo[1,2-b][2,5]benzodiazocin-11-yl]pyrimidin-2-yl}hexahydroimidazo[1,5-a]pyrazin-3(2H)-one" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C26 H25 N9 O" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2025-05-12 
_chem_comp.pdbx_modified_date                    2025-07-18 
_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                        479.536 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1CCE 
_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        9OK6 
_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 
A1CCE N3  N1  N 0 1 N N N N N N 23.483 15.301 17.415 -5.976 2.929  -0.449 N3  A1CCE 1  
A1CCE C4  C1  C 0 1 N N N N N N 23.646 14.447 18.576 -5.277 2.243  -1.548 C4  A1CCE 2  
A1CCE C5  C2  C 0 1 N N R N N N 23.044 13.123 18.097 -4.723 0.969  -0.892 C5  A1CCE 3  
A1CCE C6  C3  C 0 1 N N N N N N 24.050 11.987 17.940 -5.250 -0.281 -1.602 C6  A1CCE 4  
A1CCE C8  C4  C 0 1 N N N N N N 23.309 11.467 15.670 -5.762 -1.389 0.512  C8  A1CCE 5  
A1CCE N12 N2  N 0 1 Y N N N N N 23.430 9.419  18.736 -2.796 -0.745 -1.030 N12 A1CCE 6  
A1CCE C13 C5  C 0 1 Y N N N N N 23.155 8.161  19.090 -1.497 -0.862 -0.820 C13 A1CCE 7  
A1CCE C15 C6  C 0 1 Y N N N N N 22.196 7.723  16.991 -1.965 -2.798 0.520  C15 A1CCE 8  
A1CCE C17 C7  C 0 1 Y N N N N N 22.241 5.861  18.676 0.419  -2.081 0.239  C17 A1CCE 9  
A1CCE C20 C8  C 0 1 Y N N N N N 21.492 3.368  19.523 3.051  -2.435 0.731  C20 A1CCE 10 
A1CCE C22 C9  C 0 1 Y N N N N N 20.056 2.025  18.673 4.766  -1.300 0.067  C22 A1CCE 11 
A1CCE C26 C10 C 0 1 N N S N N N 19.106 3.377  16.739 3.761  0.542  -1.285 C26 A1CCE 12 
A1CCE C28 C11 C 0 1 Y N N N N N 20.460 4.161  14.765 2.490  2.296  -0.048 C28 A1CCE 13 
A1CCE O1  O1  O 0 1 N N N N N N 21.815 15.477 15.846 -6.344 2.526  1.735  O1  A1CCE 14 
A1CCE C2  C12 C 0 1 N N N N N N 22.538 14.826 16.595 -5.909 2.171  0.657  C2  A1CCE 15 
A1CCE N7  N3  N 0 1 N N N N N N 23.506 10.974 17.031 -5.003 -1.449 -0.743 N7  A1CCE 16 
A1CCE C9  C13 C 0 1 N N N N N N 22.213 12.496 15.706 -5.298 -0.183 1.344  C9  A1CCE 17 
A1CCE N10 N4  N 0 1 N N N N N N 22.468 13.473 16.773 -5.329 0.989  0.457  N10 A1CCE 18 
A1CCE C11 C14 C 0 1 Y N N N N N 23.079 9.762  17.480 -3.651 -1.606 -0.498 C11 A1CCE 19 
A1CCE C14 C15 C 0 1 Y N N N N N 22.527 7.249  18.253 -1.030 -1.912 -0.023 C14 A1CCE 20 
A1CCE N16 N5  N 0 1 Y N N N N N 22.450 8.968  16.585 -3.248 -2.614 0.263  N16 A1CCE 21 
A1CCE C18 C16 C 0 1 Y N N N N N 22.923 5.265  19.748 0.832  -3.148 1.036  C18 A1CCE 22 
A1CCE C19 C17 C 0 1 Y N N N N N 22.542 4.005  20.183 2.165  -3.356 1.306  C19 A1CCE 23 
A1CCE N21 N6  N 0 1 Y N N N N N 20.944 2.089  19.638 4.391  -2.328 0.772  N21 A1CCE 24 
A1CCE C23 C18 C 0 1 N N N N N N 19.255 0.818  18.288 6.180  -0.830 -0.179 C23 A1CCE 25 
A1CCE N24 N7  N 0 1 N N R N N N 18.657 0.975  16.931 6.162  0.444  -0.886 N24 A1CCE 26 
A1CCE C25 C19 C 0 1 N N N N N N 18.021 2.341  16.788 5.153  0.525  -1.942 C25 A1CCE 27 
A1CCE C27 C20 C 0 1 Y N N N N N 19.923 3.100  15.495 3.714  1.715  -0.328 C27 A1CCE 28 
A1CCE C29 C21 C 0 1 Y N N N N N 21.273 3.924  13.671 2.412  3.358  0.833  C29 A1CCE 29 
A1CCE C30 C22 C 0 1 Y N N N N N 21.552 2.629  13.289 3.562  3.835  1.434  C30 A1CCE 30 
A1CCE C31 C23 C 0 1 Y N N N N N 21.024 1.564  14.001 4.782  3.257  1.149  C31 A1CCE 31 
A1CCE C32 C24 C 0 1 Y N N N N N 20.197 1.784  15.103 4.865  2.196  0.257  C32 A1CCE 32 
A1CCE C33 C25 C 0 1 N N N N N N 19.517 0.607  15.753 6.224  1.630  -0.055 C33 A1CCE 33 
A1CCE N34 N8  N 0 1 Y N N N N N 19.973 3.176  17.932 3.665  -0.674 -0.459 N34 A1CCE 34 
A1CCE C35 C26 C 0 1 Y N N N N N 20.892 4.050  18.465 2.565  -1.368 -0.070 C35 A1CCE 35 
A1CCE N36 N9  N 0 1 Y N N N N N 21.226 5.260  18.022 1.269  -1.211 -0.301 N36 A1CCE 36 
A1CCE H39 H1  H 0 1 N N N N N N 24.008 16.136 17.249 -6.412 3.793  -0.513 H39 A1CCE 37 
A1CCE H40 H2  H 0 1 N N N N N N 24.708 14.330 18.838 -5.975 1.991  -2.347 H40 A1CCE 38 
A1CCE H41 H3  H 0 1 N N N N N N 23.096 14.844 19.442 -4.465 2.862  -1.930 H41 A1CCE 39 
A1CCE H37 H4  H 0 1 N N N N N N 22.245 12.813 18.786 -3.634 0.986  -0.844 H37 A1CCE 40 
A1CCE H42 H5  H 0 1 N N N N N N 24.989 12.384 17.527 -6.321 -0.178 -1.780 H42 A1CCE 41 
A1CCE H43 H6  H 0 1 N N N N N N 24.245 11.531 18.922 -4.731 -0.410 -2.552 H43 A1CCE 42 
A1CCE H44 H7  H 0 1 N N N N N N 24.239 11.924 15.300 -6.824 -1.288 0.289  H44 A1CCE 43 
A1CCE H45 H8  H 0 1 N N N N N N 23.020 10.636 15.010 -5.596 -2.306 1.078  H45 A1CCE 44 
A1CCE H48 H9  H 0 1 N N N N N N 23.436 7.836  20.081 -0.805 -0.157 -1.257 H48 A1CCE 45 
A1CCE H49 H10 H 0 1 N N N N N N 21.708 7.049  16.303 -1.643 -3.622 1.140  H49 A1CCE 46 
A1CCE H38 H11 H 0 1 N N N N N N 18.685 4.393  16.716 2.960  0.592  -2.022 H38 A1CCE 47 
A1CCE H56 H12 H 0 1 N N N N N N 20.239 5.177  15.057 1.594  1.920  -0.519 H56 A1CCE 48 
A1CCE H46 H13 H 0 1 N N N N N N 22.172 13.017 14.738 -5.973 -0.031 2.186  H46 A1CCE 49 
A1CCE H47 H14 H 0 1 N N N N N N 21.251 11.996 15.894 -4.283 -0.349 1.706  H47 A1CCE 50 
A1CCE H50 H15 H 0 1 N N N N N N 23.738 5.784  20.230 0.094  -3.821 1.447  H50 A1CCE 51 
A1CCE H51 H16 H 0 1 N N N N N N 23.045 3.529  21.012 2.506  -4.175 1.921  H51 A1CCE 52 
A1CCE H52 H17 H 0 1 N N N N N N 19.912 -0.064 18.290 6.691  -0.707 0.776  H52 A1CCE 53 
A1CCE H53 H18 H 0 1 N N N N N N 18.447 0.675  19.021 6.708  -1.570 -0.779 H53 A1CCE 54 
A1CCE H55 H20 H 0 1 N N N N N N 17.431 2.379  15.860 5.238  -0.341 -2.598 H55 A1CCE 55 
A1CCE H54 H21 H 0 1 N N N N N N 17.364 2.535  17.648 5.297  1.439  -2.519 H54 A1CCE 56 
A1CCE H57 H22 H 0 1 N N N N N N 21.689 4.753  13.117 1.457  3.814  1.051  H57 A1CCE 57 
A1CCE H58 H23 H 0 1 N N N N N N 22.184 2.444  12.433 3.505  4.660  2.129  H58 A1CCE 58 
A1CCE H59 H24 H 0 1 N N N N N N 21.255 0.553  13.700 5.678  3.631  1.622  H59 A1CCE 59 
A1CCE H60 H25 H 0 1 N N N N N N 20.292 -0.095 16.095 6.722  1.379  0.881  H60 A1CCE 60 
A1CCE H61 H26 H 0 1 N N N N N N 18.883 0.115  15.001 6.811  2.391  -0.570 H61 A1CCE 61 
# 
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 
A1CCE O1  C2  DOUB N N 1  
A1CCE C2  N10 SING N N 2  
A1CCE C2  N3  SING N N 3  
A1CCE N3  C4  SING N N 4  
A1CCE C4  C5  SING N N 5  
A1CCE C5  N10 SING N N 6  
A1CCE C5  C6  SING N N 7  
A1CCE C6  N7  SING N N 8  
A1CCE N7  C8  SING N N 9  
A1CCE N7  C11 SING N N 10 
A1CCE C8  C9  SING N N 11 
A1CCE C9  N10 SING N N 12 
A1CCE C11 N16 DOUB Y N 13 
A1CCE C11 N12 SING Y N 14 
A1CCE N12 C13 DOUB Y N 15 
A1CCE C13 C14 SING Y N 16 
A1CCE C14 C15 DOUB Y N 17 
A1CCE C14 C17 SING N N 18 
A1CCE C15 N16 SING Y N 19 
A1CCE C17 N36 SING Y N 20 
A1CCE C17 C18 DOUB Y N 21 
A1CCE C18 C19 SING Y N 22 
A1CCE C19 C20 DOUB Y N 23 
A1CCE C20 C35 SING Y N 24 
A1CCE C20 N21 SING Y N 25 
A1CCE N21 C22 DOUB Y N 26 
A1CCE C22 N34 SING Y N 27 
A1CCE C22 C23 SING N N 28 
A1CCE C23 N24 SING N N 29 
A1CCE N24 C33 SING N N 30 
A1CCE N24 C25 SING N N 31 
A1CCE C25 C26 SING N N 32 
A1CCE C26 C27 SING N N 33 
A1CCE C26 N34 SING N N 34 
A1CCE C27 C32 SING Y N 35 
A1CCE C27 C28 DOUB Y N 36 
A1CCE C28 C29 SING Y N 37 
A1CCE C29 C30 DOUB Y N 38 
A1CCE C30 C31 SING Y N 39 
A1CCE C31 C32 DOUB Y N 40 
A1CCE C32 C33 SING N N 41 
A1CCE N34 C35 SING Y N 42 
A1CCE C35 N36 DOUB Y N 43 
A1CCE N3  H39 SING N N 44 
A1CCE C4  H40 SING N N 45 
A1CCE C4  H41 SING N N 46 
A1CCE C5  H37 SING N N 47 
A1CCE C6  H42 SING N N 48 
A1CCE C6  H43 SING N N 49 
A1CCE C8  H44 SING N N 50 
A1CCE C8  H45 SING N N 51 
A1CCE C13 H48 SING N N 52 
A1CCE C15 H49 SING N N 53 
A1CCE C26 H38 SING N N 54 
A1CCE C28 H56 SING N N 55 
A1CCE C9  H46 SING N N 56 
A1CCE C9  H47 SING N N 57 
A1CCE C18 H50 SING N N 58 
A1CCE C19 H51 SING N N 59 
A1CCE C23 H52 SING N N 60 
A1CCE C23 H53 SING N N 61 
A1CCE C25 H55 SING N N 62 
A1CCE C25 H54 SING N N 63 
A1CCE C29 H57 SING N N 64 
A1CCE C30 H58 SING N N 65 
A1CCE C31 H59 SING N N 66 
A1CCE C33 H60 SING N N 67 
A1CCE C33 H61 SING N N 68 
# 
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 
A1CCE SMILES           ACDLabs              14.52   "O=C1NCC2CN(CCN12)c1ncc(cn1)c1nc2c(nc3CN4CC(n23)c2ccccc2C4)cc1"                                                                                                                                        
A1CCE InChI            InChI                1.06    "InChI=1S/C26H25N9O/c36-26-29-11-18-13-33(7-8-34(18)26)25-27-9-17(10-28-25)20-5-6-21-24(31-20)35-22-14-32(15-23(35)30-21)12-16-3-1-2-4-19(16)22/h1-6,9-10,18,22H,7-8,11-15H2,(H,29,36)/t18-,22-/m1/s1" 
A1CCE InChIKey         InChI                1.06    TZMGRZLRBINAAJ-XMSQKQJNSA-N                                                                                                                                                                            
A1CCE SMILES_CANONICAL CACTVS               3.385   "O=C1NC[C@@H]2CN(CCN12)c3ncc(cn3)c4ccc5nc6C[N@]7C[C@@H](n6c5n4)c8ccccc8C7"                                                                                                                             
A1CCE SMILES           CACTVS               3.385   "O=C1NC[CH]2CN(CCN12)c3ncc(cn3)c4ccc5nc6C[N]7C[CH](n6c5n4)c8ccccc8C7"                                                                                                                                  
A1CCE SMILES_CANONICAL "OpenEye OEToolkits" 3.1.0.0 "c1ccc2c(c1)C[N@]3Cc4nc5ccc(nc5n4[C@@H]2C3)c6cnc(nc6)N7CCN8[C@@H](C7)CNC8=O"                                                                                                                           
A1CCE SMILES           "OpenEye OEToolkits" 3.1.0.0 "c1ccc2c(c1)CN3Cc4nc5ccc(nc5n4C2C3)c6cnc(nc6)N7CCN8C(C7)CNC8=O"                                                                                                                                        
# 
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 
A1CCE "SYSTEMATIC NAME" ACDLabs              14.52   "(4S,8aR)-7-{5-[(6R,13R,14S)-5,14-dihydro-7H-6,14-methanopyrido[3',2':4,5]imidazo[1,2-b][2,5]benzodiazocin-11-yl]pyrimidin-2-yl}hexahydroimidazo[1,5-a]pyrazin-3(2H)-one"                                
A1CCE "SYSTEMATIC NAME" "OpenEye OEToolkits" 3.1.0.0 "(8~{a}~{R})-7-[5-[(1~{S},12~{R})-2,4,9,12-tetrazapentacyclo[10.7.1.0^{2,10}.0^{3,8}.0^{14,19}]icosa-3,5,7,9,14,16,18-heptaen-5-yl]pyrimidin-2-yl]-1,2,5,6,8,8~{a}-hexahydroimidazo[1,5-a]pyrazin-3-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 
A1CCE "Create component" 2025-05-12 RCSB 
A1CCE "Initial release"  2025-07-23 RCSB 
# 
