data_A1L9F
# 
_chem_comp.id                                    A1L9F 
_chem_comp.name                                  "N-(1-pyrenyl)maleimide" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C20 H11 N O2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         1-pyren-1-ylpyrrole-2,5-dione 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2025-04-30 
_chem_comp.pdbx_modified_date                    2025-11-14 
_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                        297.307 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1L9F 
_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        9UOL 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  PDBJ 
_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 
A1L9F C10  C1  C 0 1 Y N N N N N 204.216 278.834 257.895 -0.025 2.627  -0.011 C10  A1L9F 1  
A1L9F C13  C2  C 0 1 Y N N N N N 202.876 277.745 254.557 -3.570 1.908  0.003  C13  A1L9F 2  
A1L9F C15  C3  C 0 1 Y N N N N N 204.018 277.515 252.339 -4.596 -0.301 0.011  C15  A1L9F 3  
A1L9F C17  C4  C 0 1 Y N N N N N 206.389 278.038 252.118 -3.408 -2.439 0.012  C17  A1L9F 4  
A1L9F C20  C5  C 0 1 Y N N N N N 207.729 279.130 255.475 0.278  -1.507 -0.012 C20  A1L9F 5  
A1L9F C21  C6  C 0 1 Y N N N N N 206.558 279.029 256.271 0.218  -0.196 -0.005 C21  A1L9F 6  
A1L9F C22  C7  C 0 1 Y N N N N N 205.328 278.596 255.683 -1.095 0.476  -0.002 C22  A1L9F 7  
A1L9F C02  C8  C 0 1 N N N N N N 208.803 278.995 258.709 3.362  -0.219 1.104  C02  A1L9F 8  
A1L9F C03  C9  C 0 1 N N N N N N 209.837 279.771 259.211 4.651  -0.807 0.679  C03  A1L9F 9  
A1L9F C04  C10 C 0 1 N N N N N N 209.449 281.090 259.051 4.652  -0.811 -0.664 C04  A1L9F 10 
A1L9F C05  C11 C 0 1 N N N N N N 208.200 281.063 258.458 3.364  -0.225 -1.094 C05  A1L9F 11 
A1L9F C08  C12 C 0 1 Y N N N N N 206.609 279.363 257.675 1.421  0.654  0.001  C08  A1L9F 12 
A1L9F C09  C13 C 0 1 Y N N N N N 205.433 279.260 258.476 1.285  1.963  -0.008 C09  A1L9F 13 
A1L9F C11  C14 C 0 1 Y N N N N N 204.163 278.496 256.477 -1.148 1.949  -0.005 C11  A1L9F 14 
A1L9F C12  C15 C 0 1 Y N N N N N 202.925 278.061 255.886 -2.459 2.619  -0.002 C12  A1L9F 15 
A1L9F C14  C16 C 0 1 Y N N N N N 204.069 277.848 253.745 -3.510 0.436  0.006  C14  A1L9F 16 
A1L9F C16  C17 C 0 1 Y N N N N N 205.187 277.616 251.544 -4.540 -1.768 0.013  C16  A1L9F 17 
A1L9F C18  C18 C 0 1 Y N N N N N 206.441 278.374 253.532 -2.132 -1.702 -0.016 C18  A1L9F 18 
A1L9F C19  C19 C 0 1 Y N N N N N 207.681 278.810 254.125 -0.967 -2.304 -0.019 C19  A1L9F 19 
A1L9F C23  C20 C 0 1 Y N N N N N 205.278 278.273 254.323 -2.194 -0.228 -0.007 C23  A1L9F 20 
A1L9F N01  N1  N 0 1 N N N N N N 207.855 279.801 258.272 2.655  0.095  0.003  N01  A1L9F 21 
A1L9F O06  O1  O 0 1 N N N N N N 208.776 277.812 258.676 3.001  -0.052 2.251  O06  A1L9F 22 
A1L9F O07  O2  O 0 1 N N N N N N 207.550 282.010 258.166 3.005  -0.064 -2.243 O07  A1L9F 23 
A1L9F H101 H1  H 0 0 N N N N N N 203.326 278.759 258.501 -0.065 3.707  -0.013 H101 A1L9F 24 
A1L9F H131 H2  H 0 0 N N N N N N 201.947 277.419 254.113 -4.529 2.406  0.005  H131 A1L9F 25 
A1L9F H151 H3  H 0 0 N N N N N N 203.089 277.189 251.895 -5.559 0.187  0.013  H151 A1L9F 26 
A1L9F H171 H4  H 0 0 N N N N N N 207.279 278.115 251.512 -3.413 -3.519 0.031  H171 A1L9F 27 
A1L9F H201 H5  H 0 0 N N N N N N 208.658 279.456 255.920 1.237  -2.003 -0.015 H201 A1L9F 28 
A1L9F H031 H6  H 0 0 N N N N N N 210.762 279.416 259.642 5.439  -1.165 1.325  H031 A1L9F 29 
A1L9F H041 H7  H 0 0 N N N N N N 210.011 281.968 259.334 5.442  -1.172 -1.306 H041 A1L9F 30 
A1L9F H091 H8  H 0 0 N N N N N N 205.472 279.507 259.527 2.175  2.575  -0.013 H091 A1L9F 31 
A1L9F H121 H9  H 0 0 N N N N N N 202.035 277.984 256.492 -2.512 3.698  -0.005 H121 A1L9F 32 
A1L9F H161 H10 H 0 0 N N N N N N 205.149 277.367 250.494 -5.468 -2.321 0.017  H161 A1L9F 33 
A1L9F H191 H11 H 0 0 N N N N N N 208.572 278.888 253.519 -0.917 -3.383 -0.001 H191 A1L9F 34 
# 
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 
A1L9F N01 C02  SING N N 1  
A1L9F C02 C03  SING N N 2  
A1L9F C03 C04  DOUB N N 3  
A1L9F C04 C05  SING N N 4  
A1L9F N01 C05  SING N N 5  
A1L9F C02 O06  DOUB N N 6  
A1L9F C05 O07  DOUB N N 7  
A1L9F C08 C09  DOUB Y N 8  
A1L9F C09 C10  SING Y N 9  
A1L9F C10 C11  DOUB Y N 10 
A1L9F C11 C12  SING Y N 11 
A1L9F C12 C13  DOUB Y N 12 
A1L9F C13 C14  SING Y N 13 
A1L9F C14 C15  DOUB Y N 14 
A1L9F C15 C16  SING Y N 15 
A1L9F C16 C17  DOUB Y N 16 
A1L9F C17 C18  SING Y N 17 
A1L9F C18 C19  DOUB Y N 18 
A1L9F C19 C20  SING Y N 19 
A1L9F C20 C21  DOUB Y N 20 
A1L9F C08 C21  SING Y N 21 
A1L9F C21 C22  SING Y N 22 
A1L9F C11 C22  SING Y N 23 
A1L9F C22 C23  DOUB Y N 24 
A1L9F C14 C23  SING Y N 25 
A1L9F C18 C23  SING Y N 26 
A1L9F N01 C08  SING N N 27 
A1L9F C10 H101 SING N N 28 
A1L9F C13 H131 SING N N 29 
A1L9F C15 H151 SING N N 30 
A1L9F C17 H171 SING N N 31 
A1L9F C20 H201 SING N N 32 
A1L9F C03 H031 SING N N 33 
A1L9F C04 H041 SING N N 34 
A1L9F C09 H091 SING N N 35 
A1L9F C12 H121 SING N N 36 
A1L9F C16 H161 SING N N 37 
A1L9F C19 H191 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 
A1L9F InChI            InChI                1.06  "InChI=1S/C20H11NO2/c22-17-10-11-18(23)21(17)16-9-7-14-5-4-12-2-1-3-13-6-8-15(16)20(14)19(12)13/h1-11H" 
A1L9F InChIKey         InChI                1.06  YXKWRQLPBHVBRP-UHFFFAOYSA-N                                                                             
A1L9F SMILES_CANONICAL CACTVS               3.385 "O=C1C=CC(=O)N1c2ccc3ccc4cccc5ccc2c3c45"                                                                
A1L9F SMILES           CACTVS               3.385 "O=C1C=CC(=O)N1c2ccc3ccc4cccc5ccc2c3c45"                                                                
A1L9F SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "c1cc2ccc3ccc(c4c3c2c(c1)cc4)N5C(=O)C=CC5=O"                                                            
A1L9F SMILES           "OpenEye OEToolkits" 2.0.7 "c1cc2ccc3ccc(c4c3c2c(c1)cc4)N5C(=O)C=CC5=O"                                                            
# 
_pdbx_chem_comp_identifier.comp_id           A1L9F 
_pdbx_chem_comp_identifier.type              "SYSTEMATIC NAME" 
_pdbx_chem_comp_identifier.program           "OpenEye OEToolkits" 
_pdbx_chem_comp_identifier.program_version   2.0.7 
_pdbx_chem_comp_identifier.identifier        1-pyren-1-ylpyrrole-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 
A1L9F "Create component" 2025-04-30 PDBJ 
A1L9F "Initial release"  2025-11-19 RCSB 
# 
_pdbx_chem_comp_synonyms.ordinal      1 
_pdbx_chem_comp_synonyms.comp_id      A1L9F 
_pdbx_chem_comp_synonyms.name         1-pyren-1-ylpyrrole-2,5-dione 
_pdbx_chem_comp_synonyms.provenance   PDB 
_pdbx_chem_comp_synonyms.type         ? 
# 
_pdbx_chem_comp_pcm.pcm_id                             1 
_pdbx_chem_comp_pcm.comp_id                            A1L9F 
_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               C03 
_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      ? 
# 
