data_A1B66
# 
_chem_comp.id                                    A1B66 
_chem_comp.name                                  "(2S)-N-methyl-N-{6-methyl-2-[(4aS,5aR)-5a-methyl-1,4,4a,5,5a,6-hexahydrocyclopropa[f]indazol-3-yl]-1H-1,3-benzimidazol-5-yl}-2-(morpholin-4-yl)propanamide" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C25 H32 N6 O2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2025-03-26 
_chem_comp.pdbx_modified_date                    2025-11-14 
_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                        448.561 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1B66 
_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        9NWX 
_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 
A1B66 C36 C1  C 0 1 N N N N N N 5.087  6.288  21.499 -4.150 -0.819 -1.213 C36 A1B66 1  
A1B66 C33 C2  C 0 1 N N N N N N 3.146  8.080  21.220 -6.033 -2.468 -1.975 C33 A1B66 2  
A1B66 C37 C3  C 0 1 N N N N N N 2.338  7.346  18.861 -6.705 -3.338 0.398  C37 A1B66 3  
A1B66 C34 C4  C 0 1 N N S N N N 4.252  7.239  20.614 -4.858 -2.171 -1.041 C34 A1B66 4  
A1B66 C32 C5  C 0 1 N N R N N N 2.813  6.971  20.264 -6.289 -2.169 -0.497 C32 A1B66 5  
A1B66 C4  C6  C 0 1 Y N N N N N 7.881  4.305  24.612 -0.409 2.254  0.697  C4  A1B66 6  
A1B66 C7  C7  C 0 1 Y N N N N N 9.392  2.647  26.192 1.946  1.793  -0.697 C7  A1B66 7  
A1B66 C6  C8  C 0 1 Y N N N N N 8.032  2.376  26.047 0.810  1.083  -1.038 C6  A1B66 8  
A1B66 C9  C9  C 0 1 N N N N N N 10.830 0.634  26.155 3.507  2.433  -2.518 C9  A1B66 9  
A1B66 C20 C10 C 0 1 N N N N N N 8.044  1.203  29.646 3.853  -2.624 0.932  C20 A1B66 10 
A1B66 C16 C11 C 0 1 N N N N N N 8.227  3.244  31.008 5.775  -1.272 0.358  C16 A1B66 11 
A1B66 C19 C12 C 0 1 N N N N N N 7.325  0.572  30.804 4.717  -3.882 0.810  C19 A1B66 12 
A1B66 C26 C13 C 0 1 Y N N N N N 4.201  5.338  22.267 -4.582 0.077  -0.079 C26 A1B66 13 
A1B66 C1  C14 C 0 1 N N N N N N 11.457 4.096  25.797 3.155  3.497  0.693  C1  A1B66 14 
A1B66 C2  C15 C 0 1 Y N N N N N 9.995  3.776  25.619 1.909  2.730  0.333  C2  A1B66 15 
A1B66 C3  C16 C 0 1 Y N N N N N 9.213  4.603  24.818 0.740  2.959  1.026  C3  A1B66 16 
A1B66 C5  C17 C 0 1 Y N N N N N 7.278  3.207  25.221 -0.381 1.307  -0.342 C5  A1B66 17 
A1B66 N8  N1  N 0 1 N N N N N N 10.199 1.707  26.925 3.142  1.570  -1.393 N8  A1B66 18 
A1B66 C10 C18 C 0 1 N N N N N N 10.524 1.833  28.239 3.956  0.560  -1.026 C10 A1B66 19 
A1B66 O11 O1  O 0 1 N N N N N N 11.319 1.085  28.780 5.022  0.407  -1.584 O11 A1B66 20 
A1B66 C12 C19 C 0 1 N N S N N N 9.803  2.900  29.074 3.541  -0.380 0.076  C12 A1B66 21 
A1B66 C14 C20 C 0 1 N N N N N N 10.816 3.916  29.584 3.716  0.312  1.430  C14 A1B66 22 
A1B66 N15 N2  N 0 1 N N N N N N 8.945  2.280  30.124 4.377  -1.587 0.032  N15 A1B66 23 
A1B66 C17 C21 C 0 1 N N N N N N 7.448  2.507  32.068 6.620  -2.543 0.241  C17 A1B66 24 
A1B66 O18 O2  O 0 1 N N N N N N 6.564  1.536  31.510 6.078  -3.550 1.100  O18 A1B66 25 
A1B66 N21 N3  N 0 1 Y N N N N N 5.940  3.122  24.812 -1.627 0.782  -0.438 N21 A1B66 26 
A1B66 C22 C22 C 0 1 Y N N N N N 5.766  4.163  24.008 -2.409 1.333  0.458  C22 A1B66 27 
A1B66 N23 N4  N 0 1 Y N N N N N 6.899  4.902  23.840 -1.702 2.247  1.190  N23 A1B66 28 
A1B66 C25 C23 C 0 1 Y N N N N N 4.503  4.429  23.336 -3.839 1.011  0.652  C25 A1B66 29 
A1B66 C27 C24 C 0 1 Y N N N N N 2.881  5.101  21.957 -5.853 0.079  0.405  C27 A1B66 30 
A1B66 N28 N5  N 0 1 Y N N N N N 2.443  4.149  22.797 -5.917 0.975  1.400  N28 A1B66 31 
A1B66 N30 N6  N 0 1 Y N N N N N 3.415  3.724  23.666 -4.647 1.554  1.547  N30 A1B66 32 
A1B66 C31 C25 C 0 1 N N N N N N 2.092  5.757  20.867 -6.931 -0.816 -0.159 C31 A1B66 33 
A1B66 H62 H1  H 0 1 N N N N N N 5.767  5.706  20.859 -3.070 -0.961 -1.180 H62 A1B66 34 
A1B66 H61 H2  H 0 1 N N N N N N 5.675  6.885  22.211 -4.435 -0.371 -2.165 H61 A1B66 35 
A1B66 H59 H3  H 0 1 N N N N N N 3.020  9.129  20.912 -6.307 -1.701 -2.699 H59 A1B66 36 
A1B66 H60 H4  H 0 1 N N N N N N 2.900  7.979  22.287 -6.161 -3.497 -2.310 H60 A1B66 37 
A1B66 H63 H5  H 0 1 N N N N N N 1.273  7.093  18.754 -6.062 -3.369 1.278  H63 A1B66 38 
A1B66 H65 H6  H 0 1 N N N N N N 2.476  8.426  18.704 -7.741 -3.206 0.710  H65 A1B66 39 
A1B66 H64 H7  H 0 1 N N N N N N 2.924  6.789  18.115 -6.609 -4.272 -0.156 H64 A1B66 40 
A1B66 H35 H8  H 0 1 N N N N N N 4.831  7.744  19.827 -4.216 -3.005 -0.760 H35 A1B66 41 
A1B66 H42 H9  H 0 1 N N N N N N 7.575  1.544  26.562 0.844  0.357  -1.837 H42 A1B66 42 
A1B66 H45 H10 H 0 1 N N N N N N 11.413 -0.009 26.831 4.166  3.228  -2.168 H45 A1B66 43 
A1B66 H44 H11 H 0 1 N N N N N N 10.053 0.034  25.658 4.022  1.843  -3.277 H44 A1B66 44 
A1B66 H43 H12 H 0 1 N N N N N N 11.497 1.070  25.397 2.606  2.871  -2.948 H43 A1B66 45 
A1B66 H55 H13 H 0 1 N N N N N N 7.307  1.629  28.950 2.825  -2.861 0.657  H55 A1B66 46 
A1B66 H56 H14 H 0 1 N N N N N N 8.638  0.437  29.127 3.881  -2.262 1.960  H56 A1B66 47 
A1B66 H49 H15 H 0 1 N N N N N N 8.960  3.907  31.492 6.150  -0.520 -0.337 H49 A1B66 48 
A1B66 H50 H16 H 0 1 N N N N N N 7.534  3.845  30.401 5.834  -0.887 1.376  H50 A1B66 49 
A1B66 H54 H17 H 0 1 N N N N N N 6.652  -0.212 30.427 4.367  -4.634 1.517  H54 A1B66 50 
A1B66 H53 H18 H 0 1 N N N N N N 8.063  0.125  31.486 4.647  -4.275 -0.205 H53 A1B66 51 
A1B66 H39 H19 H 0 1 N N N N N N 11.587 4.743  26.677 3.200  4.414  0.105  H39 A1B66 52 
A1B66 H38 H20 H 0 1 N N N N N N 12.022 3.163  25.941 3.135  3.747  1.754  H38 A1B66 53 
A1B66 H40 H21 H 0 1 N N N N N N 11.830 4.616  24.902 4.032  2.886  0.480  H40 A1B66 54 
A1B66 H41 H22 H 0 1 N N N N N N 9.648  5.478  24.358 0.718  3.687  1.824  H41 A1B66 55 
A1B66 H13 H23 H 0 1 N N N N N N 9.134  3.438  28.386 2.495  -0.657 -0.057 H13 A1B66 56 
A1B66 H48 H24 H 0 1 N N N N N N 10.299 4.681  30.183 4.758  0.609  1.553  H48 A1B66 57 
A1B66 H47 H25 H 0 1 N N N N N N 11.564 3.406  30.208 3.079  1.196  1.471  H47 A1B66 58 
A1B66 H46 H26 H 0 1 N N N N N N 11.316 4.395  28.730 3.438  -0.375 2.228  H46 A1B66 59 
A1B66 H51 H28 H 0 1 N N N N N N 8.156  1.998  32.738 6.605  -2.897 -0.790 H51 A1B66 60 
A1B66 H52 H29 H 0 1 N N N N N N 6.857  3.235  32.644 7.647  -2.326 0.536  H52 A1B66 61 
A1B66 H24 H31 H 0 1 N N N N N N 7.001  5.717  23.270 -2.044 2.793  1.915  H24 A1B66 62 
A1B66 H29 H32 H 0 1 N N N N N N 1.510  3.789  22.790 -6.704 1.185  1.927  H29 A1B66 63 
A1B66 H57 H33 H 0 1 N N N N N N 1.128  6.089  21.281 -7.347 -0.369 -1.062 H57 A1B66 64 
A1B66 H58 H34 H 0 1 N N N N N N 1.914  5.021  20.069 -7.720 -0.956 0.580  H58 A1B66 65 
# 
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 
A1B66 C37 C32 SING N N 1  
A1B66 C32 C34 SING N N 2  
A1B66 C32 C31 SING N N 3  
A1B66 C32 C33 SING N N 4  
A1B66 C34 C33 SING N N 5  
A1B66 C34 C36 SING N N 6  
A1B66 C31 C27 SING N N 7  
A1B66 C36 C26 SING N N 8  
A1B66 C27 C26 DOUB Y N 9  
A1B66 C27 N28 SING Y N 10 
A1B66 C26 C25 SING Y N 11 
A1B66 N28 N30 SING Y N 12 
A1B66 C25 N30 DOUB Y N 13 
A1B66 C25 C22 SING N N 14 
A1B66 N23 C22 SING Y N 15 
A1B66 N23 C4  SING Y N 16 
A1B66 C22 N21 DOUB Y N 17 
A1B66 C4  C3  DOUB Y N 18 
A1B66 C4  C5  SING Y N 19 
A1B66 N21 C5  SING Y N 20 
A1B66 C3  C2  SING Y N 21 
A1B66 C5  C6  DOUB Y N 22 
A1B66 C2  C1  SING N N 23 
A1B66 C2  C7  DOUB Y N 24 
A1B66 C6  C7  SING Y N 25 
A1B66 C9  N8  SING N N 26 
A1B66 C7  N8  SING N N 27 
A1B66 N8  C10 SING N N 28 
A1B66 C10 O11 DOUB N N 29 
A1B66 C10 C12 SING N N 30 
A1B66 C12 C14 SING N N 31 
A1B66 C12 N15 SING N N 32 
A1B66 C20 N15 SING N N 33 
A1B66 C20 C19 SING N N 34 
A1B66 N15 C16 SING N N 35 
A1B66 C19 O18 SING N N 36 
A1B66 C16 C17 SING N N 37 
A1B66 O18 C17 SING N N 38 
A1B66 C36 H62 SING N N 39 
A1B66 C36 H61 SING N N 40 
A1B66 C33 H59 SING N N 41 
A1B66 C33 H60 SING N N 42 
A1B66 C37 H63 SING N N 43 
A1B66 C37 H65 SING N N 44 
A1B66 C37 H64 SING N N 45 
A1B66 C34 H35 SING N N 46 
A1B66 C6  H42 SING N N 47 
A1B66 C9  H45 SING N N 48 
A1B66 C9  H44 SING N N 49 
A1B66 C9  H43 SING N N 50 
A1B66 C20 H55 SING N N 51 
A1B66 C20 H56 SING N N 52 
A1B66 C16 H49 SING N N 53 
A1B66 C16 H50 SING N N 54 
A1B66 C19 H54 SING N N 55 
A1B66 C19 H53 SING N N 56 
A1B66 C1  H39 SING N N 57 
A1B66 C1  H38 SING N N 58 
A1B66 C1  H40 SING N N 59 
A1B66 C3  H41 SING N N 60 
A1B66 C12 H13 SING N N 61 
A1B66 C14 H48 SING N N 62 
A1B66 C14 H47 SING N N 63 
A1B66 C14 H46 SING N N 64 
A1B66 C17 H51 SING N N 65 
A1B66 C17 H52 SING N N 66 
A1B66 N23 H24 SING N N 67 
A1B66 N28 H29 SING N N 68 
A1B66 C31 H57 SING N N 69 
A1B66 C31 H58 SING N N 70 
# 
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 
A1B66 SMILES           ACDLabs              14.52   "CC(C(=O)N(C)c1cc2nc([NH]c2cc1C)c1n[NH]c2CC3(C)CC3Cc21)N1CCOCC1"                                                                                                                                           
A1B66 InChI            InChI                1.06    "InChI=1S/C25H32N6O2/c1-14-9-18-19(11-21(14)30(4)24(32)15(2)31-5-7-33-8-6-31)27-23(26-18)22-17-10-16-12-25(16,3)13-20(17)28-29-22/h9,11,15-16H,5-8,10,12-13H2,1-4H3,(H,26,27)(H,28,29)/t15-,16+,25+/m0/s1" 
A1B66 InChIKey         InChI                1.06    DVXKDRBZBOJVGG-JAUXOLPYSA-N                                                                                                                                                                                
A1B66 SMILES_CANONICAL CACTVS               3.385   "C[C@H](N1CCOCC1)C(=O)N(C)c2cc3nc([nH]c3cc2C)c4n[nH]c5C[C@@]6(C)C[C@H]6Cc45"                                                                                                                               
A1B66 SMILES           CACTVS               3.385   "C[CH](N1CCOCC1)C(=O)N(C)c2cc3nc([nH]c3cc2C)c4n[nH]c5C[C]6(C)C[CH]6Cc45"                                                                                                                                   
A1B66 SMILES_CANONICAL "OpenEye OEToolkits" 3.1.0.0 "Cc1cc2c(cc1N(C)C(=O)[C@H](C)N3CCOCC3)nc([nH]2)c4c5c([nH]n4)C[C@]6(C[C@H]6C5)C"                                                                                                                            
A1B66 SMILES           "OpenEye OEToolkits" 3.1.0.0 "Cc1cc2c(cc1N(C)C(=O)C(C)N3CCOCC3)nc([nH]2)c4c5c([nH]n4)CC6(CC6C5)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 
A1B66 "SYSTEMATIC NAME" ACDLabs              14.52   "(2S)-N-methyl-N-{6-methyl-2-[(4aS,5aR)-5a-methyl-1,4,4a,5,5a,6-hexahydrocyclopropa[f]indazol-3-yl]-1H-1,3-benzimidazol-5-yl}-2-(morpholin-4-yl)propanamide"                             
A1B66 "SYSTEMATIC NAME" "OpenEye OEToolkits" 3.1.0.0 "(2~{S})-~{N}-[2-[(4~{a}~{S},5~{a}~{R})-5~{a}-methyl-4,4~{a},5,6-tetrahydro-1~{H}-cyclopropa[f]indazol-3-yl]-6-methyl-1~{H}-benzimidazol-5-yl]-~{N}-methyl-2-morpholin-4-yl-propanamide" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
A1B66 "Create component" 2025-03-26 RCSB 
A1B66 "Initial release"  2025-11-19 RCSB 
# 
