data_A1A7C
# 
_chem_comp.id                                    A1A7C 
_chem_comp.name                                  "(5S)-1-[(5-chloro-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]-5-phenylpyrrolidin-2-one" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C16 H14 Cl N5 O" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2024-09-17 
_chem_comp.pdbx_modified_date                    2025-08-15 
_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                        327.768 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1A7C 
_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        7HI4 
_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 
A1A7C N2  N1  N  0 1 N N N N N N -45.342 -29.957 2.965  -0.018 -0.378 -0.389 N2  A1A7C 1  
A1A7C C3  C1  C  0 1 N N N N N N -42.670 -30.102 0.400  3.307  -2.045 -0.009 C3  A1A7C 2  
A1A7C C6  C2  C  0 1 Y N N N N N -45.849 -28.812 0.082  3.172  0.885  1.723  C6  A1A7C 3  
A1A7C C9  C3  C  0 1 Y N N N N N -45.274 -26.107 -0.183 3.069  2.369  -0.608 C9  A1A7C 4  
A1A7C C12 C4  C  0 1 Y N N N N N -44.240 -29.444 6.380  -2.552 -2.222 1.330  C12 A1A7C 5  
A1A7C C14 C5  C  0 1 Y N N N N N -46.549 -29.431 4.961  -2.325 0.158  0.122  C14 A1A7C 6  
A1A7C C1  C6  C  0 1 N N N N N N -43.587 -31.501 2.128  1.171  -2.379 -1.082 C1  A1A7C 7  
A1A7C C10 C7  C  0 1 Y N N N N N -44.374 -26.961 0.463  2.644  1.054  -0.606 C10 A1A7C 8  
A1A7C C11 C8  C  0 1 Y N N N N N -45.341 -29.701 4.313  -1.232 -0.721 0.177  C11 A1A7C 9  
A1A7C C13 C9  C  0 1 Y N N N N N -46.473 -29.186 6.363  -3.538 -0.235 0.717  C13 A1A7C 10 
A1A7C C15 C10 C  0 1 Y N N N N N -47.919 -29.322 4.648  -2.557 1.488  -0.439 C15 A1A7C 11 
A1A7C C16 C11 C  0 1 Y N N N N N -48.638 -29.014 5.828  -3.833 1.808  -0.165 C16 A1A7C 12 
A1A7C C2  C12 C  0 1 N N N N N N -42.409 -31.412 1.161  2.462  -3.099 -0.762 C2  A1A7C 13 
A1A7C C4  C13 C  0 1 N N S N N N -43.592 -29.237 1.343  2.214  -1.117 0.565  C4  A1A7C 14 
A1A7C C5  C14 C  0 1 Y N N N N N -44.624 -28.335 0.603  2.690  0.313  0.561  C5  A1A7C 15 
A1A7C C7  C15 C  0 1 Y N N N N N -46.764 -27.963 -0.572 3.603  2.198  1.720  C7  A1A7C 16 
A1A7C C8  C16 C  0 1 Y N N N N N -46.476 -26.604 -0.706 3.552  2.940  0.555  C8  A1A7C 17 
A1A7C N1  N2  N  0 1 N N N N N N -44.239 -30.276 2.209  1.060  -1.271 -0.329 N1  A1A7C 18 
A1A7C N3  N3  N  0 1 Y N N N N N -44.196 -29.695 5.039  -1.394 -1.891 0.788  N3  A1A7C 19 
A1A7C N4  N4  N  0 1 Y N N N N N -45.341 -29.180 7.083  -3.602 -1.431 1.302  N4  A1A7C 20 
A1A7C N5  N5  N  0 1 Y N N N N N -47.714 -28.951 6.834  -4.430 0.784  0.527  N5  A1A7C 21 
A1A7C O1  O1  O  0 1 N N N N N N -43.906 -32.507 2.735  0.354  -2.747 -1.899 O1  A1A7C 22 
A1A7C CL1 CL1 CL 0 0 N N N N N N -48.498 -29.536 3.029  -1.406 2.466  -1.295 CL1 A1A7C 23 
A1A7C H11 H1  H  0 1 N N N N N N -45.724 -29.136 2.541  0.086  0.479  -0.832 H11 A1A7C 24 
A1A7C H4  H2  H  0 1 N N N N N N -41.723 -29.578 0.203  3.885  -2.508 0.791  H4  A1A7C 25 
A1A7C H5  H3  H  0 1 N N N N N N -43.181 -30.307 -0.553 3.958  -1.504 -0.696 H5  A1A7C 26 
A1A7C H6  H4  H  0 1 N N N N N N -46.091 -29.859 0.189  3.208  0.307  2.635  H6  A1A7C 27 
A1A7C H9  H5  H  0 1 N N N N N N -45.041 -25.057 -0.280 3.033  2.947  -1.519 H9  A1A7C 28 
A1A7C H12 H6  H  0 1 N N N N N N -43.303 -29.461 6.917  -2.641 -3.184 1.812  H12 A1A7C 29 
A1A7C H10 H7  H  0 1 N N N N N N -43.460 -26.551 0.866  2.275  0.604  -1.516 H10 A1A7C 30 
A1A7C H13 H8  H  0 1 N N N N N N -49.703 -28.860 5.916  -4.316 2.731  -0.447 H13 A1A7C 31 
A1A7C H3  H9  H  0 1 N N N N N N -42.398 -32.271 0.474  2.965  -3.406 -1.679 H3  A1A7C 32 
A1A7C H2  H10 H  0 1 N N N N N N -41.455 -31.367 1.706  2.270  -3.961 -0.123 H2  A1A7C 33 
A1A7C H1  H11 H  0 1 N N N N N N -42.948 -28.596 1.963  1.951  -1.424 1.577  H1  A1A7C 34 
A1A7C H7  H12 H  0 1 N N N N N N -47.686 -28.363 -0.968 3.980  2.645  2.628  H7  A1A7C 35 
A1A7C H8  H13 H  0 1 N N N N N N -47.170 -25.944 -1.206 3.889  3.966  0.553  H8  A1A7C 36 
A1A7C H14 H14 H  0 1 N N N N N N -47.930 -28.757 7.791  -5.349 0.783  0.836  H14 A1A7C 37 
# 
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 
A1A7C C8  C7  DOUB Y N 1  
A1A7C C8  C9  SING Y N 2  
A1A7C C7  C6  SING Y N 3  
A1A7C C9  C10 DOUB Y N 4  
A1A7C C6  C5  DOUB Y N 5  
A1A7C C3  C2  SING N N 6  
A1A7C C3  C4  SING N N 7  
A1A7C C10 C5  SING Y N 8  
A1A7C C5  C4  SING N N 9  
A1A7C C2  C1  SING N N 10 
A1A7C C4  N1  SING N N 11 
A1A7C C1  N1  SING N N 12 
A1A7C C1  O1  DOUB N N 13 
A1A7C N1  N2  SING N N 14 
A1A7C N2  C11 SING N N 15 
A1A7C CL1 C15 SING N N 16 
A1A7C C11 C14 DOUB Y N 17 
A1A7C C11 N3  SING Y N 18 
A1A7C C15 C14 SING Y N 19 
A1A7C C15 C16 DOUB Y N 20 
A1A7C C14 C13 SING Y N 21 
A1A7C N3  C12 DOUB Y N 22 
A1A7C C16 N5  SING Y N 23 
A1A7C C13 N5  SING Y N 24 
A1A7C C13 N4  DOUB Y N 25 
A1A7C C12 N4  SING Y N 26 
A1A7C N2  H11 SING N N 27 
A1A7C C3  H4  SING N N 28 
A1A7C C3  H5  SING N N 29 
A1A7C C6  H6  SING N N 30 
A1A7C C9  H9  SING N N 31 
A1A7C C12 H12 SING N N 32 
A1A7C C10 H10 SING N N 33 
A1A7C C16 H13 SING N N 34 
A1A7C C2  H3  SING N N 35 
A1A7C C2  H2  SING N N 36 
A1A7C C4  H1  SING N N 37 
A1A7C C7  H7  SING N N 38 
A1A7C C8  H8  SING N N 39 
A1A7C N5  H14 SING N N 40 
# 
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 
A1A7C SMILES           ACDLabs              14.52   "Clc1c[NH]c2ncnc(NN3C(=O)CCC3c3ccccc3)c12"                                                                                                     
A1A7C InChI            InChI                1.06    "InChI=1S/C16H14ClN5O/c17-11-8-18-15-14(11)16(20-9-19-15)21-22-12(6-7-13(22)23)10-4-2-1-3-5-10/h1-5,8-9,12H,6-7H2,(H2,18,19,20,21)/t12-/m0/s1" 
A1A7C InChIKey         InChI                1.06    LSAVZGNJZDIICB-LBPRGKRZSA-N                                                                                                                    
A1A7C SMILES_CANONICAL CACTVS               3.385   "Clc1c[nH]c2ncnc(NN3[C@@H](CCC3=O)c4ccccc4)c12"                                                                                                
A1A7C SMILES           CACTVS               3.385   "Clc1c[nH]c2ncnc(NN3[CH](CCC3=O)c4ccccc4)c12"                                                                                                  
A1A7C SMILES_CANONICAL "OpenEye OEToolkits" 3.1.0.0 "c1ccc(cc1)[C@@H]2CCC(=O)N2Nc3c4c(c[nH]c4ncn3)Cl"                                                                                              
A1A7C SMILES           "OpenEye OEToolkits" 3.1.0.0 "c1ccc(cc1)C2CCC(=O)N2Nc3c4c(c[nH]c4ncn3)Cl"                                                                                                   
# 
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 
A1A7C "SYSTEMATIC NAME" ACDLabs              14.52   "(5S)-1-[(5-chloro-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]-5-phenylpyrrolidin-2-one"           
A1A7C "SYSTEMATIC NAME" "OpenEye OEToolkits" 3.1.0.0 "(5~{S})-1-[(5-chloranyl-7~{H}-pyrrolo[2,3-d]pyrimidin-4-yl)amino]-5-phenyl-pyrrolidin-2-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 
A1A7C "Create component" 2024-09-17 RCSB 
A1A7C "Initial release"  2025-08-20 RCSB 
# 
