data_A1CBG
# 
_chem_comp.id                                    A1CBG 
_chem_comp.name                                  "(3S)-3-[(5M)-5-{1-(oxetan-3-yl)-4-[(pyrrolidin-1-yl)methyl]-1H-pyrrolo[2,3-b]pyridin-6-yl}-1-oxo-1,3-dihydro-2H-isoindol-2-yl]piperidine-2,6-dione" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C28 H29 N5 O4" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2025-05-06 
_chem_comp.pdbx_modified_date                    2025-08-29 
_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                        499.561 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1CBG 
_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        9OHR 
_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 
A1CBG N1  N1  N 0 1 N N N N N N -13.134 -10.818 5.960  -7.703 0.318  -1.171 N1  A1CBG 1  
A1CBG N3  N2  N 0 1 N N N N N N -24.057 -13.577 6.598  5.525  2.554  -0.101 N3  A1CBG 2  
A1CBG C4  C1  C 0 1 N N N N N N -12.134 -12.384 7.555  -8.021 -0.641 1.097  C4  A1CBG 3  
A1CBG C5  C2  C 0 1 N N N N N N -12.154 -11.764 6.196  -8.523 0.052  -0.142 C5  A1CBG 4  
A1CBG C6  C3  C 0 1 N N N N N N -16.638 -11.517 8.005  -3.217 -1.188 0.088  C6  A1CBG 5  
A1CBG C7  C4  C 0 1 Y N N N N N -17.741 -11.329 9.002  -1.998 -0.316 0.265  C7  A1CBG 6  
A1CBG C8  C5  C 0 1 Y N N N N N -17.245 -10.749 10.152 -2.467 0.993  0.414  C8  A1CBG 7  
A1CBG C10 C6  C 0 1 Y N N N N N -19.419 -10.785 11.147 -0.205 1.770  0.633  C10 A1CBG 8  
A1CBG C13 C7  C 0 1 Y N N N N N -21.850 -12.730 8.995  2.603  1.218  0.810  C13 A1CBG 9  
A1CBG C15 C8  C 0 1 N N N N N N -23.751 -14.030 7.965  4.937  2.057  1.149  C15 A1CBG 10 
A1CBG C17 C9  C 0 1 N N N N N N -26.244 -13.140 5.795  6.661  4.534  -0.928 C17 A1CBG 11 
A1CBG C20 C10 C 0 1 Y N N N N N -24.063 -12.096 9.628  4.380  -0.341 0.575  C20 A1CBG 12 
A1CBG C21 C11 C 0 1 Y N N N N N -23.487 -11.112 10.431 3.432  -1.347 0.298  C21 A1CBG 13 
A1CBG C22 C12 C 0 1 Y N N N N N -25.476 -11.980 9.791  5.690  -0.990 0.523  C22 A1CBG 14 
A1CBG C24 C13 C 0 1 N N N N N N -24.330 -9.342  12.020 3.528  -3.810 -0.220 C24 A1CBG 15 
A1CBG C26 C14 C 0 1 N N N N N N -23.994 -9.782  13.474 4.252  -5.006 0.426  C26 A1CBG 16 
A1CBG C28 C15 C 0 1 N N N N N N -15.802 -10.523 9.961  -3.940 0.968  0.336  C28 A1CBG 17 
A1CBG O1  O1  O 0 1 N N N N N N -14.734 -9.391  6.590  -5.711 0.277  -2.116 O1  A1CBG 18 
A1CBG C1  C16 C 0 1 N N N N N N -14.055 -10.345 6.865  -6.400 -0.001 -1.158 C1  A1CBG 19 
A1CBG C2  C17 C 0 1 N N S N N N -14.125 -11.023 8.221  -5.778 -0.697 0.023  C2  A1CBG 20 
A1CBG C3  C18 C 0 1 N N N N N N -13.496 -12.403 8.236  -6.539 -0.308 1.295  C3  A1CBG 21 
A1CBG O2  O2  O 0 1 N N N N N N -11.328 -12.019 5.333  -9.689 0.376  -0.212 O2  A1CBG 22 
A1CBG N2  N3  N 0 1 N N N N N N -15.480 -11.005 8.730  -4.376 -0.290 0.148  N2  A1CBG 23 
A1CBG C9  C19 C 0 1 Y N N N N N -18.066 -10.469 11.244 -1.555 2.036  0.599  C9  A1CBG 24 
A1CBG C11 C20 C 0 1 Y N N N N N -19.927 -11.432 10.016 0.258  0.463  0.483  C11 A1CBG 25 
A1CBG C12 C21 C 0 1 Y N N N N N -21.367 -11.738 9.885  1.712  0.181  0.520  C12 A1CBG 26 
A1CBG C14 C22 C 0 1 Y N N N N N -23.208 -12.948 8.868  3.948  0.962  0.840  C14 A1CBG 27 
A1CBG C16 C23 C 0 1 N N N N N N -25.073 -12.505 6.503  6.666  3.455  0.171  C16 A1CBG 28 
A1CBG C18 C24 C 0 1 N N N N N N -25.563 -14.108 4.849  5.436  4.205  -1.812 C18 A1CBG 29 
A1CBG C19 C25 C 0 1 N N N N N N -24.417 -14.668 5.672  4.543  3.364  -0.866 C19 A1CBG 30 
A1CBG N4  N4  N 0 1 Y N N N N N -22.187 -10.906 10.556 2.142  -1.048 0.276  N4  A1CBG 31 
A1CBG C23 C26 C 0 1 Y N N N N N -25.700 -10.971 10.658 5.474  -2.284 0.234  C23 A1CBG 32 
A1CBG N5  N5  N 0 1 Y N N N N N -24.500 -10.426 11.060 4.131  -2.513 0.096  N5  A1CBG 33 
A1CBG C25 C27 C 0 1 N N N N N N -25.602 -8.761  12.716 3.991  -4.400 -1.565 C25 A1CBG 34 
A1CBG O3  O3  O 0 1 N N N N N N -25.423 -9.777  13.737 4.090  -5.650 -0.854 O3  A1CBG 35 
A1CBG C27 C28 C 0 1 Y N N N N N -19.085 -11.640 8.914  -0.652 -0.581 0.299  C27 A1CBG 36 
A1CBG O4  O4  O 0 1 N N N N N N -15.002 -10.031 10.749 -4.657 1.945  0.428  O4  A1CBG 37 
A1CBG H1  H1  H 0 1 N N N N N N -13.178 -10.439 5.036  -8.068 0.755  -1.956 H1  A1CBG 38 
A1CBG H3  H3  H 0 1 N N N N N N -11.778 -13.421 7.459  -8.590 -0.298 1.962  H3  A1CBG 39 
A1CBG H4  H4  H 0 1 N N N N N N -11.437 -11.814 8.187  -8.141 -1.719 0.987  H4  A1CBG 40 
A1CBG H5  H5  H 0 1 N N N N N N -16.824 -10.937 7.089  -3.181 -1.689 -0.879 H5  A1CBG 41 
A1CBG H6  H6  H 0 1 N N N N N N -16.510 -12.579 7.747  -3.271 -1.923 0.891  H6  A1CBG 42 
A1CBG H7  H7  H 0 1 N N N N N N -20.085 -10.527 11.957 0.499  2.577  0.775  H7  A1CBG 43 
A1CBG H8  H8  H 0 1 N N N N N N -21.154 -13.317 8.414  2.234  2.214  1.005  H8  A1CBG 44 
A1CBG H9  H9  H 0 1 N N N N N N -24.676 -14.422 8.414  5.726  1.663  1.790  H9  A1CBG 45 
A1CBG H10 H10 H 0 1 N N N N N N -23.004 -14.835 7.903  4.427  2.873  1.661  H10 A1CBG 46 
A1CBG H11 H11 H 0 1 N N N N N N -26.830 -12.390 5.244  6.554  5.524  -0.486 H11 A1CBG 47 
A1CBG H12 H12 H 0 1 N N N N N N -26.899 -13.669 6.503  7.578  4.480  -1.515 H12 A1CBG 48 
A1CBG H13 H13 H 0 1 N N N N N N -26.227 -12.588 9.309  6.648  -0.520 0.687  H13 A1CBG 49 
A1CBG H14 H14 H 0 1 N N N N N N -23.658 -8.546  11.667 2.447  -3.823 -0.083 H14 A1CBG 50 
A1CBG H15 H15 H 0 1 N N N N N N -23.516 -10.769 13.556 5.290  -4.804 0.689  H15 A1CBG 51 
A1CBG H16 H16 H 0 1 N N N N N N -23.418 -9.046  14.055 3.690  -5.479 1.232  H16 A1CBG 52 
A1CBG H17 H17 H 0 1 N N N N N N -13.520 -10.405 8.902  -5.833 -1.776 -0.119 H17 A1CBG 53 
A1CBG H18 H18 H 0 1 N N N N N N -14.155 -13.105 7.705  -6.425 0.761  1.478  H18 A1CBG 54 
A1CBG H19 H19 H 0 1 N N N N N N -13.373 -12.732 9.278  -6.147 -0.871 2.142  H19 A1CBG 55 
A1CBG H20 H20 H 0 1 N N N N N N -17.664 -10.020 12.140 -1.910 3.049  0.714  H20 A1CBG 56 
A1CBG H21 H21 H 0 1 N N N N N N -24.685 -11.655 5.923  6.546  3.921  1.149  H21 A1CBG 57 
A1CBG H22 H22 H 0 1 N N N N N N -25.367 -12.161 7.506  7.599  2.894  0.136  H22 A1CBG 58 
A1CBG H23 H23 H 0 1 N N N N N N -25.187 -13.586 3.957  4.924  5.118  -2.116 H23 A1CBG 59 
A1CBG H24 H24 H 0 1 N N N N N N -26.253 -14.908 4.542  5.734  3.621  -2.682 H24 A1CBG 60 
A1CBG H25 H25 H 0 1 N N N N N N -24.739 -15.560 6.229  3.876  2.720  -1.439 H25 A1CBG 61 
A1CBG H26 H26 H 0 1 N N N N N N -23.565 -14.926 5.026  3.974  4.011  -0.198 H26 A1CBG 62 
A1CBG H27 H27 H 0 1 N N N N N N -26.674 -10.640 10.988 6.245  -3.033 0.125  H27 A1CBG 63 
A1CBG H28 H28 H 0 1 N N N N N N -25.498 -7.726  13.074 3.223  -4.392 -2.338 H28 A1CBG 64 
A1CBG H29 H29 H 0 1 N N N N N N -26.529 -8.855  12.132 4.950  -4.013 -1.910 H29 A1CBG 65 
A1CBG H30 H30 H 0 1 N N N N N N -19.487 -12.043 7.996  -0.297 -1.595 0.183  H30 A1CBG 66 
# 
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 
A1CBG C18 C19 SING N N 1  
A1CBG C18 C17 SING N N 2  
A1CBG O2  C5  DOUB N N 3  
A1CBG C19 N3  SING N N 4  
A1CBG C17 C16 SING N N 5  
A1CBG N1  C5  SING N N 6  
A1CBG N1  C1  SING N N 7  
A1CBG C5  C4  SING N N 8  
A1CBG C16 N3  SING N N 9  
A1CBG O1  C1  DOUB N N 10 
A1CBG N3  C15 SING N N 11 
A1CBG C1  C2  SING N N 12 
A1CBG C4  C3  SING N N 13 
A1CBG C15 C14 SING N N 14 
A1CBG C6  N2  SING N N 15 
A1CBG C6  C7  SING N N 16 
A1CBG C2  C3  SING N N 17 
A1CBG C2  N2  SING N N 18 
A1CBG N2  C28 SING N N 19 
A1CBG C14 C13 DOUB Y N 20 
A1CBG C14 C20 SING Y N 21 
A1CBG C27 C7  DOUB Y N 22 
A1CBG C27 C11 SING Y N 23 
A1CBG C13 C12 SING Y N 24 
A1CBG C7  C8  SING Y N 25 
A1CBG C20 C22 SING Y N 26 
A1CBG C20 C21 DOUB Y N 27 
A1CBG C22 C23 DOUB Y N 28 
A1CBG C12 C11 SING N N 29 
A1CBG C12 N4  DOUB Y N 30 
A1CBG C28 C8  SING N N 31 
A1CBG C28 O4  DOUB N N 32 
A1CBG C11 C10 DOUB Y N 33 
A1CBG C8  C9  DOUB Y N 34 
A1CBG C21 N4  SING Y N 35 
A1CBG C21 N5  SING Y N 36 
A1CBG C23 N5  SING Y N 37 
A1CBG N5  C24 SING N N 38 
A1CBG C10 C9  SING Y N 39 
A1CBG C24 C25 SING N N 40 
A1CBG C24 C26 SING N N 41 
A1CBG C25 O3  SING N N 42 
A1CBG C26 O3  SING N N 43 
A1CBG N1  H1  SING N N 44 
A1CBG C4  H3  SING N N 45 
A1CBG C4  H4  SING N N 46 
A1CBG C6  H5  SING N N 47 
A1CBG C6  H6  SING N N 48 
A1CBG C10 H7  SING N N 49 
A1CBG C13 H8  SING N N 50 
A1CBG C15 H9  SING N N 51 
A1CBG C15 H10 SING N N 52 
A1CBG C17 H11 SING N N 53 
A1CBG C17 H12 SING N N 54 
A1CBG C22 H13 SING N N 55 
A1CBG C24 H14 SING N N 56 
A1CBG C26 H15 SING N N 57 
A1CBG C26 H16 SING N N 58 
A1CBG C2  H17 SING N N 59 
A1CBG C3  H18 SING N N 60 
A1CBG C3  H19 SING N N 61 
A1CBG C9  H20 SING N N 62 
A1CBG C16 H21 SING N N 63 
A1CBG C16 H22 SING N N 64 
A1CBG C18 H23 SING N N 65 
A1CBG C18 H24 SING N N 66 
A1CBG C19 H25 SING N N 67 
A1CBG C19 H26 SING N N 68 
A1CBG C23 H27 SING N N 69 
A1CBG C25 H28 SING N N 70 
A1CBG C25 H29 SING N N 71 
A1CBG C27 H30 SING N N 72 
# 
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 
A1CBG SMILES           ACDLabs              14.52   "O=C1NC(=O)CCC1N1Cc2cc(ccc2C1=O)c1cc(CN2CCCC2)c2ccn(c2n1)C1COC1"                                                                                                                                                  
A1CBG InChI            InChI                1.06    "InChI=1S/C28H29N5O4/c34-25-6-5-24(27(35)30-25)33-14-18-11-17(3-4-22(18)28(33)36)23-12-19(13-31-8-1-2-9-31)21-7-10-32(26(21)29-23)20-15-37-16-20/h3-4,7,10-12,20,24H,1-2,5-6,8-9,13-16H2,(H,30,34,35)/t24-/m0/s1" 
A1CBG InChIKey         InChI                1.06    OZSNWUQQBQCHTP-DEOSSOPVSA-N                                                                                                                                                                                       
A1CBG SMILES_CANONICAL CACTVS               3.385   "O=C1CC[C@H](N2Cc3cc(ccc3C2=O)c4cc(CN5CCCC5)c6ccn(C7COC7)c6n4)C(=O)N1"                                                                                                                                            
A1CBG SMILES           CACTVS               3.385   "O=C1CC[CH](N2Cc3cc(ccc3C2=O)c4cc(CN5CCCC5)c6ccn(C7COC7)c6n4)C(=O)N1"                                                                                                                                             
A1CBG SMILES_CANONICAL "OpenEye OEToolkits" 3.1.0.0 "c1cc2c(cc1c3cc(c4ccn(c4n3)C5COC5)CN6CCCC6)CN(C2=O)[C@H]7CCC(=O)NC7=O"                                                                                                                                            
A1CBG SMILES           "OpenEye OEToolkits" 3.1.0.0 "c1cc2c(cc1c3cc(c4ccn(c4n3)C5COC5)CN6CCCC6)CN(C2=O)C7CCC(=O)NC7=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 
A1CBG "SYSTEMATIC NAME" ACDLabs              14.52   "(3S)-3-[(5M)-5-{1-(oxetan-3-yl)-4-[(pyrrolidin-1-yl)methyl]-1H-pyrrolo[2,3-b]pyridin-6-yl}-1-oxo-1,3-dihydro-2H-isoindol-2-yl]piperidine-2,6-dione" 
A1CBG "SYSTEMATIC NAME" "OpenEye OEToolkits" 3.1.0.0 "(3~{S})-3-[6-[1-(oxetan-3-yl)-4-(pyrrolidin-1-ylmethyl)pyrrolo[2,3-b]pyridin-6-yl]-3-oxidanylidene-1~{H}-isoindol-2-yl]piperidine-2,6-dione"        
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
A1CBG "Create component" 2025-05-06 RCSB 
A1CBG "Initial release"  2025-09-03 RCSB 
# 
