data_A1CNP
# 
_chem_comp.id                                    A1CNP 
_chem_comp.name                                  "(3S)-3-[5-(1-benzyl-4-hydroxypiperidin-4-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                               "C25 H27 N3 O4" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2025-08-15 
_chem_comp.pdbx_modified_date                    2025-09-26 
_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                        433.500 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1CNP 
_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        9Q22 
_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 
A1CNP N1  N1  N 0 1 N N N N N N -33.599 100.006 47.020 -6.569 -1.044 0.916  N1  A1CNP 1  
A1CNP N3  N2  N 0 1 N N N N N N -34.294 94.238  56.086 4.485  -0.977 -0.450 N3  A1CNP 2  
A1CNP C4  C1  C 0 1 Y N N N N N -34.170 93.226  49.465 -0.753 2.154  -0.438 C4  A1CNP 3  
A1CNP C5  C2  C 0 1 Y N N N N N -34.146 92.835  50.793 0.428  1.460  -0.271 C5  A1CNP 4  
A1CNP C6  C3  C 0 1 Y N N N N N -36.717 94.431  58.362 7.210  -0.193 1.140  C6  A1CNP 5  
A1CNP C7  C4  C 0 1 Y N N N N N -35.222 96.286  58.517 7.443  0.133  -1.220 C7  A1CNP 6  
A1CNP C8  C5  C 0 1 Y N N N N N -34.084 95.113  51.477 -0.800 -0.539 0.236  C8  A1CNP 7  
A1CNP C10 C6  C 0 1 Y N N N N N -34.070 93.768  51.825 0.407  0.118  0.064  C10 A1CNP 8  
A1CNP C13 C7  C 0 1 N N N N N N -34.269 95.281  47.841 -3.371 1.960  -0.366 C13 A1CNP 9  
A1CNP C15 C8  C 0 1 N N N N N N -33.286 98.702  47.334 -6.241 0.250  1.046  C15 A1CNP 10 
A1CNP C17 C9  C 0 1 N N N N N N -35.759 99.445  46.018 -5.868 -1.044 -1.466 C17 A1CNP 11 
A1CNP C20 C10 C 0 1 N N N N N N -35.383 93.690  53.949 2.787  0.330  0.737  C20 A1CNP 12 
A1CNP C21 C11 C 0 1 N N N N N N -33.009 93.778  55.558 3.482  -1.940 -0.923 C21 A1CNP 13 
A1CNP C22 C12 C 0 1 N N N N N N -35.365 93.467  55.452 4.113  -0.423 0.858  C22 A1CNP 14 
A1CNP C24 C13 C 0 1 N N N N N N -34.044 93.335  53.288 1.703  -0.632 0.243  C24 A1CNP 15 
A1CNP C1  C14 C 0 1 Y N N N N N -37.501 96.523  59.227 8.745  1.444  0.303  C1  A1CNP 16 
A1CNP C2  C15 C 0 1 Y N N N N N -37.736 95.208  58.891 8.158  0.787  1.369  C2  A1CNP 17 
A1CNP C3  C16 C 0 1 Y N N N N N -36.244 97.062  59.042 8.391  1.113  -0.992 C3  A1CNP 18 
A1CNP C9  C17 C 0 1 Y N N N N N -34.192 94.580  49.144 -1.973 1.501  -0.261 C9  A1CNP 19 
A1CNP C11 C18 C 0 1 Y N N N N N -34.159 95.521  50.155 -1.982 0.147  0.083  C11 A1CNP 20 
A1CNP C12 C19 C 0 1 Y N N N N N -35.448 94.962  58.163 6.853  -0.520 -0.154 C12 A1CNP 21 
A1CNP C14 C20 C 0 1 N N N N N N -34.749 100.469 46.433 -6.425 -1.714 -0.238 C14 A1CNP 22 
A1CNP C16 C21 C 0 1 N N N N N N -34.200 96.899  49.564 -3.432 -0.255 0.198  C16 A1CNP 23 
A1CNP C18 C22 C 0 1 N N N N N N -35.765 98.236  46.945 -6.218 0.452  -1.422 C18 A1CNP 24 
A1CNP C19 C23 C 0 1 N N N N N N -32.916 94.030  54.063 2.136  -1.232 -1.098 C19 A1CNP 25 
A1CNP C23 C24 C 0 1 N N S N N N -34.353 97.645  47.099 -5.679 1.034  -0.111 C23 A1CNP 26 
A1CNP C25 C25 C 0 1 N N N N N N -34.348 94.127  57.549 5.820  -1.588 -0.403 C25 A1CNP 27 
A1CNP N2  N3  N 0 1 N N N N N N -34.258 96.615  48.125 -4.216 0.949  -0.102 N2  A1CNP 28 
A1CNP O1  O1  O 0 1 N N N N N N -34.341 94.804  46.722 -3.711 3.092  -0.651 O1  A1CNP 29 
A1CNP O2  O2  O 0 1 N N N N N N -34.937 101.672 46.303 -6.750 -2.881 -0.292 O2  A1CNP 30 
A1CNP O3  O3  O 0 1 N N N N N N -32.161 98.402  47.729 -6.400 0.799  2.115  O3  A1CNP 31 
A1CNP O4  O4  O 0 1 N N N N N N -33.848 91.925  53.417 1.521  -1.678 1.199  O4  A1CNP 32 
A1CNP H26 H1  H 0 1 N N N N N N -32.909 100.694 47.246 -6.921 -1.516 1.687  H26 A1CNP 33 
A1CNP H4  H3  H 0 1 N N N N N N -34.172 92.483  48.681 -0.732 3.202  -0.700 H4  A1CNP 34 
A1CNP H5  H4  H 0 1 N N N N N N -34.187 91.783  51.034 1.373  1.966  -0.404 H5  A1CNP 35 
A1CNP H6  H5  H 0 1 N N N N N N -36.911 93.401  58.101 6.753  -0.706 1.973  H6  A1CNP 36 
A1CNP H7  H6  H 0 1 N N N N N N -34.240 96.715  58.382 7.167  -0.126 -2.232 H7  A1CNP 37 
A1CNP H8  H7  H 0 1 N N N N N N -34.035 95.859  52.256 -0.813 -1.587 0.497  H8  A1CNP 38 
A1CNP H11 H8  H 0 1 N N N N N N -36.757 99.906  46.031 -4.786 -1.172 -1.491 H11 A1CNP 39 
A1CNP H12 H9  H 0 1 N N N N N N -35.524 99.108  44.998 -6.309 -1.492 -2.357 H12 A1CNP 40 
A1CNP H18 H10 H 0 1 N N N N N N -35.604 94.749  53.752 2.503  0.728  1.711  H18 A1CNP 41 
A1CNP H17 H11 H 0 1 N N N N N N -36.172 93.062  53.508 2.897  1.150  0.027  H17 A1CNP 42 
A1CNP H19 H12 H 0 1 N N N N N N -32.907 92.699  55.749 3.800  -2.356 -1.879 H19 A1CNP 43 
A1CNP H20 H13 H 0 1 N N N N N N -32.197 94.319  56.066 3.377  -2.743 -0.194 H20 A1CNP 44 
A1CNP H21 H14 H 0 1 N N N N N N -36.331 93.781  55.873 4.006  -1.234 1.579  H21 A1CNP 45 
A1CNP H22 H15 H 0 1 N N N N N N -35.206 92.398  55.655 4.890  0.263  1.196  H22 A1CNP 46 
A1CNP H1  H16 H 0 1 N N N N N N -38.297 97.130  59.633 9.485  2.210  0.482  H1  A1CNP 47 
A1CNP H2  H17 H 0 1 N N N N N N -38.717 94.781  59.040 8.441  1.040  2.380  H2  A1CNP 48 
A1CNP H3  H18 H 0 1 N N N N N N -36.056 98.092  59.307 8.855  1.620  -1.825 H3  A1CNP 49 
A1CNP H10 H19 H 0 1 N N N N N N -33.297 97.471  49.822 -3.661 -1.040 -0.523 H10 A1CNP 50 
A1CNP H9  H20 H 0 1 N N N N N N -35.091 97.450  49.898 -3.646 -0.601 1.209  H9  A1CNP 51 
A1CNP H13 H21 H 0 1 N N N N N N -36.135 98.544  47.934 -5.749 0.963  -2.263 H13 A1CNP 52 
A1CNP H14 H22 H 0 1 N N N N N N -36.432 97.467  46.528 -7.299 0.577  -1.471 H14 A1CNP 53 
A1CNP H16 H23 H 0 1 N N N N N N -31.950 93.651  53.699 2.236  -0.437 -1.837 H16 A1CNP 54 
A1CNP H15 H24 H 0 1 N N N N N N -32.976 95.113  53.882 1.388  -1.950 -1.434 H15 A1CNP 55 
A1CNP H23 H25 H 0 1 N N N N N N -34.112 97.168  46.137 -5.984 2.076  -0.021 H23 A1CNP 56 
A1CNP H25 H26 H 0 1 N N N N N N -34.518 93.073  57.815 5.855  -2.323 0.401  H25 A1CNP 57 
A1CNP H24 H27 H 0 1 N N N N N N -33.384 94.459  57.962 6.028  -2.080 -1.353 H24 A1CNP 58 
A1CNP H27 H28 H 0 1 N N N N N N -33.837 91.689  54.337 0.848  -2.327 0.949  H27 A1CNP 59 
# 
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 
A1CNP C17 C14 SING N N 1  
A1CNP C17 C18 SING N N 2  
A1CNP O2  C14 DOUB N N 3  
A1CNP C14 N1  SING N N 4  
A1CNP O1  C13 DOUB N N 5  
A1CNP C18 C23 SING N N 6  
A1CNP N1  C15 SING N N 7  
A1CNP C23 C15 SING N N 8  
A1CNP C23 N2  SING N N 9  
A1CNP C15 O3  DOUB N N 10 
A1CNP C13 N2  SING N N 11 
A1CNP C13 C9  SING N N 12 
A1CNP N2  C16 SING N N 13 
A1CNP C9  C4  DOUB Y N 14 
A1CNP C9  C11 SING Y N 15 
A1CNP C4  C5  SING Y N 16 
A1CNP C16 C11 SING N N 17 
A1CNP C11 C8  DOUB Y N 18 
A1CNP C5  C10 DOUB Y N 19 
A1CNP C8  C10 SING Y N 20 
A1CNP C10 C24 SING N N 21 
A1CNP C24 O4  SING N N 22 
A1CNP C24 C20 SING N N 23 
A1CNP C24 C19 SING N N 24 
A1CNP C20 C22 SING N N 25 
A1CNP C19 C21 SING N N 26 
A1CNP C22 N3  SING N N 27 
A1CNP C21 N3  SING N N 28 
A1CNP N3  C25 SING N N 29 
A1CNP C25 C12 SING N N 30 
A1CNP C12 C6  DOUB Y N 31 
A1CNP C12 C7  SING Y N 32 
A1CNP C6  C2  SING Y N 33 
A1CNP C7  C3  DOUB Y N 34 
A1CNP C2  C1  DOUB Y N 35 
A1CNP C3  C1  SING Y N 36 
A1CNP N1  H26 SING N N 37 
A1CNP C4  H4  SING N N 38 
A1CNP C5  H5  SING N N 39 
A1CNP C6  H6  SING N N 40 
A1CNP C7  H7  SING N N 41 
A1CNP C8  H8  SING N N 42 
A1CNP C17 H11 SING N N 43 
A1CNP C17 H12 SING N N 44 
A1CNP C20 H18 SING N N 45 
A1CNP C20 H17 SING N N 46 
A1CNP C21 H19 SING N N 47 
A1CNP C21 H20 SING N N 48 
A1CNP C22 H21 SING N N 49 
A1CNP C22 H22 SING N N 50 
A1CNP C1  H1  SING N N 51 
A1CNP C2  H2  SING N N 52 
A1CNP C3  H3  SING N N 53 
A1CNP C16 H10 SING N N 54 
A1CNP C16 H9  SING N N 55 
A1CNP C18 H13 SING N N 56 
A1CNP C18 H14 SING N N 57 
A1CNP C19 H16 SING N N 58 
A1CNP C19 H15 SING N N 59 
A1CNP C23 H23 SING N N 60 
A1CNP C25 H25 SING N N 61 
A1CNP C25 H24 SING N N 62 
A1CNP O4  H27 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 
A1CNP SMILES           ACDLabs              14.52   "O=C1NC(=O)CCC1N1Cc2cc(ccc2C1=O)C1(O)CCN(Cc2ccccc2)CC1"                                                                                                                          
A1CNP InChI            InChI                1.06    "InChI=1S/C25H27N3O4/c29-22-9-8-21(23(30)26-22)28-16-18-14-19(6-7-20(18)24(28)31)25(32)10-12-27(13-11-25)15-17-4-2-1-3-5-17/h1-7,14,21,32H,8-13,15-16H2,(H,26,29,30)/t21-/m0/s1" 
A1CNP InChIKey         InChI                1.06    JLBQVXKEOWCSBT-NRFANRHFSA-N                                                                                                                                                      
A1CNP SMILES_CANONICAL CACTVS               3.385   "OC1(CCN(CC1)Cc2ccccc2)c3ccc4C(=O)N(Cc4c3)[C@H]5CCC(=O)NC5=O"                                                                                                                    
A1CNP SMILES           CACTVS               3.385   "OC1(CCN(CC1)Cc2ccccc2)c3ccc4C(=O)N(Cc4c3)[CH]5CCC(=O)NC5=O"                                                                                                                     
A1CNP SMILES_CANONICAL "OpenEye OEToolkits" 3.1.0.0 "c1ccc(cc1)CN2CCC(CC2)(c3ccc4c(c3)CN(C4=O)[C@H]5CCC(=O)NC5=O)O"                                                                                                                  
A1CNP SMILES           "OpenEye OEToolkits" 3.1.0.0 "c1ccc(cc1)CN2CCC(CC2)(c3ccc4c(c3)CN(C4=O)C5CCC(=O)NC5=O)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 
A1CNP "SYSTEMATIC NAME" ACDLabs              14.52   "(3S)-3-[5-(1-benzyl-4-hydroxypiperidin-4-yl)-1-oxo-1,3-dihydro-2H-isoindol-2-yl]piperidine-2,6-dione"              
A1CNP "SYSTEMATIC NAME" "OpenEye OEToolkits" 3.1.0.0 "(3~{S})-3-[3-oxidanylidene-6-[4-oxidanyl-1-(phenylmethyl)piperidin-4-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 
A1CNP "Create component" 2025-08-15 RCSB 
A1CNP "Initial release"  2025-10-01 RCSB 
# 
