data_A1CAC
# 
_chem_comp.id                                    A1CAC 
_chem_comp.name                                  "(3S)-3-[(5M)-1-oxo-5-{4-[(pyrrolidin-1-yl)methyl]-1H-pyrrolo[2,3-b]pyridin-6-yl}-1,3-dihydro-2H-isoindol-2-yl]piperidine-2,6-dione" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C25 H25 N5 O3" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2025-04-21 
_chem_comp.pdbx_modified_date                    2025-07-04 
_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                        443.498 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1CAC 
_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        9O91 
_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 
A1CAC N1  N1  N 0 1 N N N N N N -3.669 -7.890  21.903 -6.430 -1.329 0.089  N1  A1CAC 1  
A1CAC N3  N2  N 0 1 N N N N N N -3.182 -15.313 30.470 6.122  0.702  -0.291 N3  A1CAC 2  
A1CAC C4  C1  C 0 1 N N N N N N -1.876 -6.322  22.501 -5.554 -0.357 -2.021 C4  A1CAC 3  
A1CAC C5  C2  C 0 1 N N N N N N -2.485 -7.287  21.528 -6.150 -1.480 -1.215 C5  A1CAC 4  
A1CAC C6  C3  C 0 1 N N N N N N -3.682 -8.850  25.776 -3.313 -0.219 0.046  C6  A1CAC 5  
A1CAC C7  C4  C 0 1 Y N N N N N -4.286 -8.980  27.135 -1.891 0.236  0.263  C7  A1CAC 6  
A1CAC C8  C5  C 0 1 Y N N N N N -4.843 -7.777  27.505 -1.950 1.611  0.509  C8  A1CAC 7  
A1CAC C10 C6  C 0 1 Y N N N N N -5.420 -8.720  29.622 0.441  1.664  0.742  C10 A1CAC 8  
A1CAC C13 C7  C 0 1 Y N N N N N -3.850 -12.065 30.238 2.967  0.313  0.734  C13 A1CAC 9  
A1CAC C15 C8  C 0 1 N N N N N N -2.769 -14.135 31.239 5.455  0.418  0.987  C15 A1CAC 10 
A1CAC C17 C9  C 0 1 N N N N N N -4.322 -17.373 30.263 7.770  2.241  -1.192 C17 A1CAC 11 
A1CAC C20 C10 C 0 1 Y N N N N N -4.827 -12.973 32.241 4.188  -1.709 0.479  C20 A1CAC 12 
A1CAC C21 C11 C 0 1 Y N N N N N -5.182 -13.740 33.397 5.241  -2.720 0.394  C21 A1CAC 13 
A1CAC C22 C12 C 0 1 Y N N N N N -6.270 -13.139 33.946 4.639  -3.890 0.125  C22 A1CAC 14 
A1CAC C24 C13 C 0 1 Y N N N N N -4.269 -10.064 28.004 -0.685 -0.419 0.257  C24 A1CAC 15 
A1CAC O1  O1  O 0 1 N N N N N N -5.463 -8.184  23.234 -6.499 -0.105 1.922  O1  A1CAC 16 
A1CAC C1  C14 C 0 1 N N N N N N -4.356 -7.707  23.074 -6.210 -0.181 0.747  C1  A1CAC 17 
A1CAC C2  C15 C 0 1 N N S N N N -3.666 -6.885  24.157 -5.611 1.015  0.054  C2  A1CAC 18 
A1CAC C3  C16 C 0 1 N N N N N N -2.168 -6.722  23.940 -5.993 0.980  -1.429 C3  A1CAC 19 
A1CAC O2  O2  O 0 1 N N N N N N -2.021 -7.523  20.431 -6.381 -2.541 -1.753 O2  A1CAC 20 
A1CAC N2  N3  N 0 1 N N N N N N -4.011 -7.472  25.426 -4.152 0.976  0.185  N2  A1CAC 21 
A1CAC C9  C17 C 0 1 Y N N N N N -5.442 -7.636  28.746 -0.769 2.320  0.749  C9  A1CAC 22 
A1CAC C11 C18 C 0 1 Y N N N N N -4.851 -9.942  29.267 0.493  0.291  0.497  C11 A1CAC 23 
A1CAC C12 C19 C 0 1 Y N N N N N -4.843 -11.049 30.257 1.798  -0.412 0.491  C12 A1CAC 24 
A1CAC C14 C20 C 0 1 Y N N N N N -3.809 -13.036 31.242 4.175  -0.333 0.729  C14 A1CAC 25 
A1CAC C16 C21 C 0 1 N N N N N N -4.332 -16.041 31.017 7.489  1.223  -0.071 C16 A1CAC 26 
A1CAC C18 C22 C 0 1 N N N N N N -2.936 -17.470 29.636 6.473  2.285  -2.032 C18 A1CAC 27 
A1CAC C19 C23 C 0 1 N N N N N N -2.175 -16.377 30.368 5.402  1.761  -1.043 C19 A1CAC 28 
A1CAC N4  N4  N 0 1 Y N N N N N -6.627 -12.018 33.220 3.286  -3.707 0.030  N4  A1CAC 29 
A1CAC C23 C24 C 0 1 Y N N N N N -5.766 -11.903 32.167 2.974  -2.385 0.241  C23 A1CAC 30 
A1CAC N5  N5  N 0 1 Y N N N N N -5.798 -10.974 31.207 1.831  -1.715 0.256  N5  A1CAC 31 
A1CAC C25 C25 C 0 1 N N N N N N -4.666 -6.807  26.408 -3.363 2.031  0.452  C25 A1CAC 32 
A1CAC O3  O3  O 0 1 N N N N N N -4.990 -5.615  26.343 -3.757 3.168  0.623  O3  A1CAC 33 
A1CAC H1  H1  H 0 1 N N N N N N -4.069 -8.531  21.248 -6.809 -2.079 0.573  H1  A1CAC 34 
A1CAC H3  H3  H 0 1 N N N N N N -0.787 -6.301  22.350 -4.467 -0.431 -1.985 H3  A1CAC 35 
A1CAC H4  H4  H 0 1 N N N N N N -2.291 -5.320  22.317 -5.890 -0.425 -3.056 H4  A1CAC 36 
A1CAC H5  H5  H 0 1 N N N N N N -4.134 -9.561  25.068 -3.423 -0.640 -0.953 H5  A1CAC 37 
A1CAC H6  H6  H 0 1 N N N N N N -2.593 -9.005  25.806 -3.588 -0.960 0.797  H6  A1CAC 38 
A1CAC H7  H7  H 0 1 N N N N N N -5.856 -8.610  30.604 1.352  2.213  0.928  H7  A1CAC 39 
A1CAC H8  H8  H 0 1 N N N N N N -3.121 -12.087 29.441 2.920  1.377  0.919  H8  A1CAC 40 
A1CAC H9  H9  H 0 1 N N N N N N -2.582 -14.443 32.278 6.112  -0.187 1.612  H9  A1CAC 41 
A1CAC H10 H10 H 0 1 N N N N N N -1.841 -13.738 30.801 5.231  1.355  1.496  H10 A1CAC 42 
A1CAC H11 H11 H 0 1 N N N N N N -5.099 -17.381 29.484 7.979  3.223  -0.767 H11 A1CAC 43 
A1CAC H12 H12 H 0 1 N N N N N N -4.490 -18.210 30.957 8.608  1.908  -1.804 H12 A1CAC 44 
A1CAC H13 H13 H 0 1 N N N N N N -4.682 -14.625 33.762 6.301  -2.557 0.524  H13 A1CAC 45 
A1CAC H14 H14 H 0 1 N N N N N N -6.785 -13.489 34.828 5.147  -4.835 0.000  H14 A1CAC 46 
A1CAC H15 H15 H 0 1 N N N N N N -3.809 -10.994 27.705 -0.647 -1.482 0.067  H15 A1CAC 47 
A1CAC H16 H16 H 0 1 N N N N N N -4.105 -5.877  24.121 -5.994 1.928  0.509  H16 A1CAC 48 
A1CAC H17 H17 H 0 1 N N N N N N -1.665 -7.675  24.159 -5.499 1.795  -1.958 H17 A1CAC 49 
A1CAC H18 H18 H 0 1 N N N N N N -1.787 -5.942  24.616 -7.074 1.084  -1.521 H18 A1CAC 50 
A1CAC H19 H19 H 0 1 N N N N N N -5.915 -6.707  29.028 -0.806 3.383  0.939  H19 A1CAC 51 
A1CAC H20 H20 H 0 1 N N N N N N -5.267 -15.493 30.829 7.548  1.714  0.900  H20 A1CAC 52 
A1CAC H21 H21 H 0 1 N N N N N N -4.213 -16.203 32.098 8.210  0.407  -0.122 H21 A1CAC 53 
A1CAC H22 H22 H 0 1 N N N N N N -2.486 -18.458 29.815 6.247  3.306  -2.340 H22 A1CAC 54 
A1CAC H23 H23 H 0 1 N N N N N N -2.973 -17.274 28.554 6.552  1.628  -2.898 H23 A1CAC 55 
A1CAC H24 H24 H 0 1 N N N N N N -1.850 -16.715 31.363 4.553  1.340  -1.583 H24 A1CAC 56 
A1CAC H25 H25 H 0 1 N N N N N N -1.300 -16.044 29.790 5.076  2.556  -0.372 H25 A1CAC 57 
A1CAC H26 H26 H 0 1 N N N N N N -7.384 -11.399 33.430 2.642  -4.408 -0.159 H26 A1CAC 58 
# 
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 
A1CAC O2  C5  DOUB N N 1  
A1CAC C5  N1  SING N N 2  
A1CAC C5  C4  SING N N 3  
A1CAC N1  C1  SING N N 4  
A1CAC C4  C3  SING N N 5  
A1CAC C1  O1  DOUB N N 6  
A1CAC C1  C2  SING N N 7  
A1CAC C3  C2  SING N N 8  
A1CAC C2  N2  SING N N 9  
A1CAC N2  C6  SING N N 10 
A1CAC N2  C25 SING N N 11 
A1CAC C6  C7  SING N N 12 
A1CAC O3  C25 DOUB N N 13 
A1CAC C25 C8  SING N N 14 
A1CAC C7  C8  DOUB Y N 15 
A1CAC C7  C24 SING Y N 16 
A1CAC C8  C9  SING Y N 17 
A1CAC C24 C11 DOUB Y N 18 
A1CAC C9  C10 DOUB Y N 19 
A1CAC C11 C10 SING Y N 20 
A1CAC C11 C12 SING N N 21 
A1CAC C18 C17 SING N N 22 
A1CAC C18 C19 SING N N 23 
A1CAC C13 C12 DOUB Y N 24 
A1CAC C13 C14 SING Y N 25 
A1CAC C12 N5  SING Y N 26 
A1CAC C17 C16 SING N N 27 
A1CAC C19 N3  SING N N 28 
A1CAC N3  C16 SING N N 29 
A1CAC N3  C15 SING N N 30 
A1CAC N5  C23 DOUB Y N 31 
A1CAC C15 C14 SING N N 32 
A1CAC C14 C20 DOUB Y N 33 
A1CAC C23 C20 SING Y N 34 
A1CAC C23 N4  SING Y N 35 
A1CAC C20 C21 SING Y N 36 
A1CAC N4  C22 SING Y N 37 
A1CAC C21 C22 DOUB Y N 38 
A1CAC N1  H1  SING N N 39 
A1CAC C4  H3  SING N N 40 
A1CAC C4  H4  SING N N 41 
A1CAC C6  H5  SING N N 42 
A1CAC C6  H6  SING N N 43 
A1CAC C10 H7  SING N N 44 
A1CAC C13 H8  SING N N 45 
A1CAC C15 H9  SING N N 46 
A1CAC C15 H10 SING N N 47 
A1CAC C17 H11 SING N N 48 
A1CAC C17 H12 SING N N 49 
A1CAC C21 H13 SING N N 50 
A1CAC C22 H14 SING N N 51 
A1CAC C24 H15 SING N N 52 
A1CAC C2  H16 SING N N 53 
A1CAC C3  H17 SING N N 54 
A1CAC C3  H18 SING N N 55 
A1CAC C9  H19 SING N N 56 
A1CAC C16 H20 SING N N 57 
A1CAC C16 H21 SING N N 58 
A1CAC C18 H22 SING N N 59 
A1CAC C18 H23 SING N N 60 
A1CAC C19 H24 SING N N 61 
A1CAC C19 H25 SING N N 62 
A1CAC N4  H26 SING N N 63 
# 
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 
A1CAC SMILES           ACDLabs              14.52   "O=C1NC(=O)CCC1N1Cc2cc(ccc2C1=O)c1cc(CN2CCCC2)c2cc[NH]c2n1"                                                                                                                                                 
A1CAC InChI            InChI                1.06    "InChI=1S/C25H25N5O3/c31-22-6-5-21(24(32)28-22)30-14-16-11-15(3-4-19(16)25(30)33)20-12-17(13-29-9-1-2-10-29)18-7-8-26-23(18)27-20/h3-4,7-8,11-12,21H,1-2,5-6,9-10,13-14H2,(H,26,27)(H,28,31,32)/t21-/m0/s1" 
A1CAC InChIKey         InChI                1.06    SNZGVVSAMPFNLQ-NRFANRHFSA-N                                                                                                                                                                                 
A1CAC SMILES_CANONICAL CACTVS               3.385   "O=C1CC[C@H](N2Cc3cc(ccc3C2=O)c4cc(CN5CCCC5)c6cc[nH]c6n4)C(=O)N1"                                                                                                                                           
A1CAC SMILES           CACTVS               3.385   "O=C1CC[CH](N2Cc3cc(ccc3C2=O)c4cc(CN5CCCC5)c6cc[nH]c6n4)C(=O)N1"                                                                                                                                            
A1CAC SMILES_CANONICAL "OpenEye OEToolkits" 3.1.0.0 "c1cc2c(cc1c3cc(c4cc[nH]c4n3)CN5CCCC5)CN(C2=O)[C@H]6CCC(=O)NC6=O"                                                                                                                                           
A1CAC SMILES           "OpenEye OEToolkits" 3.1.0.0 "c1cc2c(cc1c3cc(c4cc[nH]c4n3)CN5CCCC5)CN(C2=O)C6CCC(=O)NC6=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 
A1CAC "SYSTEMATIC NAME" ACDLabs              14.52   "(3S)-3-[(5M)-1-oxo-5-{4-[(pyrrolidin-1-yl)methyl]-1H-pyrrolo[2,3-b]pyridin-6-yl}-1,3-dihydro-2H-isoindol-2-yl]piperidine-2,6-dione" 
A1CAC "SYSTEMATIC NAME" "OpenEye OEToolkits" 3.1.0.0 "(3~{S})-3-[3-oxidanylidene-6-[4-(pyrrolidin-1-ylmethyl)-1~{H}-pyrrolo[2,3-b]pyridin-6-yl]-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 
A1CAC "Create component" 2025-04-21 RCSB 
A1CAC "Initial release"  2025-07-09 RCSB 
# 
