data_A1A4G
# 
_chem_comp.id                                    A1A4G 
_chem_comp.name                                  "1-[4-(2-phenylhydrazin-1-yl)phenyl]pyrrolidine-2,5-dione" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C16 H15 N3 O2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2024-09-03 
_chem_comp.pdbx_modified_date                    2025-07-11 
_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                        281.309 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1A4G 
_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        9DGH 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  RCSB 
_chem_comp.pdbx_pcm                              Y 
# 
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 
A1A4G C10 C1  C 0 1 Y N N N N N 166.811 133.496 158.052 6.390  1.001  0.719  C10 A1A4G 1  
A1A4G C13 C2  C 0 1 N N N N N N 178.557 133.206 160.979 -5.797 -0.385 0.585  C13 A1A4G 2  
A1A4G C15 C3  C 0 1 N N N N N N 177.028 133.329 160.994 -4.354 -0.835 0.672  C15 A1A4G 3  
A1A4G C01 C4  C 0 1 Y N N N N N 174.519 130.938 159.857 -1.647 -1.148 -0.813 C01 A1A4G 4  
A1A4G C02 C5  C 0 1 Y N N N N N 173.162 130.811 159.577 -0.277 -1.289 -0.909 C02 A1A4G 5  
A1A4G C03 C6  C 0 1 Y N N N N N 172.377 131.941 159.320 0.561  -0.385 -0.271 C03 A1A4G 6  
A1A4G C04 C7  C 0 1 Y N N N N N 172.969 133.215 159.340 0.021  0.662  0.466  C04 A1A4G 7  
A1A4G C05 C8  C 0 1 Y N N N N N 174.323 133.348 159.611 -1.349 0.803  0.562  C05 A1A4G 8  
A1A4G C06 C9  C 0 1 Y N N N N N 175.098 132.210 159.874 -2.187 -0.102 -0.076 C06 A1A4G 9  
A1A4G C07 C10 C 0 1 Y N N N N N 168.947 132.476 158.564 4.180  0.242  0.179  C07 A1A4G 10 
A1A4G C08 C11 C 0 1 Y N N N N N 168.170 133.618 158.331 5.020  1.146  0.817  C08 A1A4G 11 
A1A4G C09 C12 C 0 1 Y N N N N N 168.355 131.201 158.516 4.722  -0.805 -0.556 C09 A1A4G 12 
A1A4G C11 C13 C 0 1 Y N N N N N 166.999 131.087 158.237 6.093  -0.947 -0.645 C11 A1A4G 13 
A1A4G C12 C14 C 0 1 Y N N N N N 166.223 132.231 158.005 6.926  -0.042 -0.013 C12 A1A4G 14 
A1A4G C14 C15 C 0 1 N N N N N N 178.830 131.920 160.188 -5.720 0.918  -0.237 C14 A1A4G 15 
A1A4G C16 C16 C 0 1 N N N N N N 177.492 131.505 159.601 -4.243 1.067  -0.528 C16 A1A4G 16 
A1A4G N01 N1  N 0 1 N N N N N N 170.316 132.719 158.837 2.794  0.385  0.276  N01 A1A4G 17 
A1A4G N02 N2  N 0 1 N N N N N N 171.008 131.687 159.051 1.949  -0.528 -0.368 N02 A1A4G 18 
A1A4G N03 N3  N 0 1 N N N N N N 176.496 132.349 160.152 -3.580 0.042  0.021  N03 A1A4G 19 
A1A4G O01 O1  O 0 1 N N N N N N 176.369 134.153 161.599 -3.963 -1.831 1.241  O01 A1A4G 20 
A1A4G O02 O2  O 0 1 N N N N N N 177.283 130.607 158.821 -3.739 1.971  -1.160 O02 A1A4G 21 
A1A4G H07 H1  H 0 1 N N N N N N 166.214 134.378 157.873 7.043  1.706  1.211  H07 A1A4G 22 
A1A4G H10 H2  H 0 1 N N N N N N 178.951 133.124 162.003 -6.400 -1.130 0.068  H10 A1A4G 23 
A1A4G H3  H3  H 0 1 N N N N N N 179.012 134.074 160.480 -6.198 -0.188 1.579  H3  A1A4G 24 
A1A4G H01 H4  H 0 1 N N N N N N 175.119 130.063 160.059 -2.299 -1.849 -1.313 H01 A1A4G 25 
A1A4G H02 H5  H 0 1 N N N N N N 172.710 129.830 159.558 0.142  -2.103 -1.482 H02 A1A4G 26 
A1A4G H03 H6  H 0 1 N N N N N N 172.369 134.092 159.144 0.672  1.365  0.963  H03 A1A4G 27 
A1A4G H04 H7  H 0 1 N N N N N N 174.779 134.327 159.619 -1.769 1.616  1.135  H04 A1A4G 28 
A1A4G H05 H8  H 0 1 N N N N N N 168.626 134.596 158.368 4.602  1.960  1.390  H05 A1A4G 29 
A1A4G H06 H9  H 0 1 N N N N N N 168.950 130.318 158.695 4.072  -1.510 -1.053 H06 A1A4G 30 
A1A4G H08 H10 H 0 1 N N N N N N 166.540 130.110 158.199 6.515  -1.761 -1.217 H08 A1A4G 31 
A1A4G H09 H11 H 0 1 N N N N N N 165.169 132.134 157.790 7.997  -0.150 -0.093 H09 A1A4G 32 
A1A4G H12 H12 H 0 1 N N N N N N 179.558 132.111 159.386 -6.286 0.820  -1.164 H12 A1A4G 33 
A1A4G H11 H13 H 0 1 N N N N N N 179.216 131.135 160.854 -6.083 1.763  0.348  H11 A1A4G 34 
A1A4G H1  H14 H 0 1 N N N N N N 170.708 133.198 158.052 2.417  1.116  0.790  H1  A1A4G 35 
A1A4G H2  H15 H 0 1 N N N N N N 170.952 131.101 158.243 2.326  -1.259 -0.882 H2  A1A4G 36 
# 
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 
A1A4G C01 C02 DOUB Y N 1  
A1A4G C01 C06 SING Y N 2  
A1A4G C02 C03 SING Y N 3  
A1A4G C03 C04 DOUB Y N 4  
A1A4G C03 N02 SING N N 5  
A1A4G C04 C05 SING Y N 6  
A1A4G C05 C06 DOUB Y N 7  
A1A4G C06 N03 SING N N 8  
A1A4G C07 C08 DOUB Y N 9  
A1A4G C07 C09 SING Y N 10 
A1A4G C07 N01 SING N N 11 
A1A4G C08 C10 SING Y N 12 
A1A4G C09 C11 DOUB Y N 13 
A1A4G C10 C12 DOUB Y N 14 
A1A4G C11 C12 SING Y N 15 
A1A4G N01 N02 SING N N 16 
A1A4G N03 C15 SING N N 17 
A1A4G N03 C16 SING N N 18 
A1A4G C13 C14 SING N N 19 
A1A4G C13 C15 SING N N 20 
A1A4G C14 C16 SING N N 21 
A1A4G C15 O01 DOUB N N 22 
A1A4G C16 O02 DOUB N N 23 
A1A4G C10 H07 SING N N 24 
A1A4G C13 H10 SING N N 25 
A1A4G C13 H3  SING N N 26 
A1A4G C01 H01 SING N N 27 
A1A4G C02 H02 SING N N 28 
A1A4G C04 H03 SING N N 29 
A1A4G C05 H04 SING N N 30 
A1A4G C08 H05 SING N N 31 
A1A4G C09 H06 SING N N 32 
A1A4G C11 H08 SING N N 33 
A1A4G C12 H09 SING N N 34 
A1A4G C14 H12 SING N N 35 
A1A4G C14 H11 SING N N 36 
A1A4G N01 H1  SING N N 37 
A1A4G N02 H2  SING N N 38 
# 
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 
A1A4G SMILES           ACDLabs              14.52 "O=C1CCC(=O)N1c1ccc(NNc2ccccc2)cc1"                                                                       
A1A4G InChI            InChI                1.06  "InChI=1S/C16H15N3O2/c20-15-10-11-16(21)19(15)14-8-6-13(7-9-14)18-17-12-4-2-1-3-5-12/h1-9,17-18H,10-11H2" 
A1A4G InChIKey         InChI                1.06  XQZVOVPQWDSFBG-UHFFFAOYSA-N                                                                               
A1A4G SMILES_CANONICAL CACTVS               3.385 "O=C1CCC(=O)N1c2ccc(NNc3ccccc3)cc2"                                                                       
A1A4G SMILES           CACTVS               3.385 "O=C1CCC(=O)N1c2ccc(NNc3ccccc3)cc2"                                                                       
A1A4G SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "c1ccc(cc1)NNc2ccc(cc2)N3C(=O)CCC3=O"                                                                     
A1A4G SMILES           "OpenEye OEToolkits" 2.0.7 "c1ccc(cc1)NNc2ccc(cc2)N3C(=O)CCC3=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 
A1A4G "SYSTEMATIC NAME" ACDLabs              14.52 "1-[4-(2-phenylhydrazin-1-yl)phenyl]pyrrolidine-2,5-dione" 
A1A4G "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "1-[4-(2-phenylhydrazinyl)phenyl]pyrrolidine-2,5-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 
A1A4G "Create component" 2024-09-03 RCSB 
A1A4G "Modify PCM"       2024-09-27 PDBE 
A1A4G "Initial release"  2025-07-16 RCSB 
# 
_pdbx_chem_comp_pcm.pcm_id                             1 
_pdbx_chem_comp_pcm.comp_id                            A1A4G 
_pdbx_chem_comp_pcm.modified_residue_id                CYS 
_pdbx_chem_comp_pcm.type                               None 
_pdbx_chem_comp_pcm.category                           "Covalent chemical modification" 
_pdbx_chem_comp_pcm.position                           "Amino-acid side chain" 
_pdbx_chem_comp_pcm.polypeptide_position               "Any position" 
_pdbx_chem_comp_pcm.comp_id_linking_atom               C13 
_pdbx_chem_comp_pcm.modified_residue_id_linking_atom   SG 
_pdbx_chem_comp_pcm.uniprot_specific_ptm_accession     ? 
_pdbx_chem_comp_pcm.uniprot_generic_ptm_accession      ? 
# 
