data_L8F
# 
_chem_comp.id                                    L8F 
_chem_comp.name                                  "N-(2-{7-[(4-acetylpiperazin-1-yl)methyl]-1H-indol-3-yl}ethyl)acetamide" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C19 H26 N4 O2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2023-08-15 
_chem_comp.pdbx_modified_date                    2024-09-27 
_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                        342.435 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     L8F 
_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        7GC5 
_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_backbone_atom_flag 
_chem_comp_atom.pdbx_n_terminal_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 
L8F N1  N1  N 0 1 Y N N N N N 11.251 0.893  23.793 0.562  -1.410 1.678  N1  L8F 1  
L8F N3  N2  N 0 1 N N N N N N 7.647  -2.272 20.557 -4.499 1.245  0.219  N3  L8F 2  
L8F C4  C1  C 0 1 Y N N N N N 12.870 2.204  22.948 2.602  -1.166 0.838  C4  L8F 3  
L8F C5  C2  C 0 1 Y N N N N N 11.715 2.178  23.678 1.869  -1.122 1.962  C5  L8F 4  
L8F C6  C3  C 0 1 Y N N N N N 12.115 0.052  23.133 0.419  -1.658 0.331  C6  L8F 5  
L8F C7  C4  C 0 1 Y N N N N N 12.038 -1.328 22.895 -0.666 -1.995 -0.471 C7  L8F 6  
L8F C8  C5  C 0 1 N N N N N N 10.849 -2.158 23.326 -2.036 -2.153 0.138  C8  L8F 7  
L8F C10 C6  C 0 1 N N N N N N 7.347  -2.692 21.934 -4.364 0.487  1.472  C10 L8F 8  
L8F C13 C7  C 0 1 N N N N N N 7.268  -2.942 19.445 -5.641 1.897  -0.076 C13 L8F 9  
L8F C15 C8  C 0 1 Y N N N N N 13.067 -1.910 22.150 -0.486 -2.183 -1.824 C15 L8F 10 
L8F C17 C9  C 0 1 Y N N N N N 14.166 0.214  21.862 1.850  -1.706 -1.628 C17 L8F 11 
L8F N   N3  N 0 1 N N N N N N 11.786 5.021  22.447 5.758  0.801  0.223  N   L8F 12 
L8F N2  N4  N 0 1 N N N N N N 9.590  -1.845 22.627 -2.640 -0.828 0.335  N2  L8F 13 
L8F C1  C10 C 0 1 N N N N N N 10.846 5.681  23.126 6.205  2.028  -0.109 C1  L8F 14 
L8F C18 C11 C 0 1 Y N N N N N 13.160 0.835  22.602 1.690  -1.514 -0.255 C18 L8F 15 
L8F C11 C12 C 0 1 N N N N N N 8.527  -1.099 20.537 -3.352 1.276  -0.702 C11 L8F 16 
L8F O1  O1  O 0 1 N N N N N N 6.562  -3.939 19.492 -6.575 1.865  0.697  O1  L8F 17 
L8F C2  C13 C 0 1 N N N N N N 13.091 4.716  23.015 4.319  0.551  0.336  C2  L8F 18 
L8F C16 C14 C 0 1 Y N N N N N 14.115 -1.154 21.646 0.771  -2.040 -2.397 C16 L8F 19 
L8F C9  C15 C 0 1 N N N N N N 8.650  -2.993 22.690 -3.866 -0.923 1.138  C9  L8F 20 
L8F C12 C16 C 0 1 N N N N N N 9.832  -1.454 21.216 -2.888 -0.163 -0.950 C12 L8F 21 
L8F C14 C17 C 0 1 N N N N N N 7.774  -2.421 18.112 -5.757 2.668  -1.366 C14 L8F 22 
L8F C   C18 C 0 1 N N N N N N 9.531  5.876  22.422 7.686  2.284  -0.225 C   L8F 23 
L8F O   O2  O 0 1 N N N N N N 11.044 6.092  24.267 5.416  2.925  -0.316 O   L8F 24 
L8F C3  C19 C 0 1 N N N N N N 13.650 3.406  22.500 4.083  -0.910 0.722  C3  L8F 25 
L8F H1  H1  H 0 1 N N N N N N 10.422 0.614  24.277 -0.156 -1.438 2.329  H1  L8F 26 
L8F H2  H2  H 0 1 N N N N N N 11.236 3.047  24.104 2.254  -0.893 2.944  H2  L8F 27 
L8F H3  H3  H 0 1 N N N N N N 10.692 -1.997 24.403 -2.664 -2.743 -0.529 H3  L8F 28 
L8F H4  H4  H 0 1 N N N N N N 11.087 -3.217 23.145 -1.950 -2.659 1.099  H4  L8F 29 
L8F H5  H5  H 0 1 N N N N N N 6.805  -1.886 22.450 -3.646 0.983  2.125  H5  L8F 30 
L8F H6  H6  H 0 1 N N N N N N 6.723  -3.597 21.910 -5.333 0.425  1.969  H6  L8F 31 
L8F H7  H7  H 0 1 N N N N N N 13.046 -2.973 21.962 -1.330 -2.444 -2.445 H7  L8F 32 
L8F H8  H8  H 0 1 N N N N N N 14.981 0.797  21.459 2.824  -1.597 -2.081 H8  L8F 33 
L8F H9  H9  H 0 1 N N N N N N 11.586 4.725  21.513 6.389  0.083  0.389  H9  L8F 34 
L8F H11 H11 H 0 1 N N N N N N 8.721  -0.801 19.496 -3.653 1.732  -1.645 H11 L8F 35 
L8F H12 H12 H 0 1 N N N N N N 8.046  -0.267 21.073 -2.541 1.851  -0.256 H12 L8F 36 
L8F H13 H13 H 0 1 N N N N N N 13.789 5.525  22.754 3.896  1.202  1.101  H13 L8F 37 
L8F H14 H14 H 0 1 N N N N N N 12.995 4.654  24.109 3.839  0.756  -0.621 H14 L8F 38 
L8F H15 H15 H 0 1 N N N N N N 14.899 -1.636 21.080 0.895  -2.189 -3.459 H15 L8F 39 
L8F H16 H16 H 0 1 N N N N N N 8.412  -3.204 23.743 -3.656 -1.463 2.061  H16 L8F 40 
L8F H17 H17 H 0 1 N N N N N N 9.130  -3.874 22.239 -4.632 -1.454 0.572  H17 L8F 41 
L8F H18 H18 H 0 1 N N N N N N 10.302 -2.293 20.683 -1.972 -0.153 -1.541 H18 L8F 42 
L8F H19 H19 H 0 1 N N N N N N 10.503 -0.582 21.191 -3.663 -0.707 -1.489 H19 L8F 43 
L8F H20 H20 H 0 1 N N N N N N 7.405  -3.067 17.301 -6.745 3.125  -1.428 H20 L8F 44 
L8F H21 H21 H 0 1 N N N N N N 7.410  -1.395 17.958 -4.994 3.445  -1.394 H21 L8F 45 
L8F H22 H22 H 0 1 N N N N N N 8.874  -2.424 18.111 -5.616 1.990  -2.208 H22 L8F 46 
L8F H23 H23 H 0 1 N N N N N N 8.838  6.418  23.082 8.010  2.088  -1.247 H23 L8F 47 
L8F H24 H24 H 0 1 N N N N N N 9.690  6.457  21.502 7.896  3.323  0.030  H24 L8F 48 
L8F H25 H25 H 0 1 N N N N N N 9.103  4.895  22.167 8.223  1.627  0.459  H25 L8F 49 
L8F H26 H26 H 0 1 N N N N N N 14.684 3.304  22.860 4.563  -1.115 1.679  H26 L8F 50 
L8F H27 H27 H 0 1 N N N N N N 13.645 3.434  21.400 4.505  -1.561 -0.043 H27 L8F 51 
# 
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 
L8F C14 C13 SING N N 1  
L8F C13 O1  DOUB N N 2  
L8F C13 N3  SING N N 3  
L8F C11 N3  SING N N 4  
L8F C11 C12 SING N N 5  
L8F N3  C10 SING N N 6  
L8F C12 N2  SING N N 7  
L8F C16 C17 DOUB Y N 8  
L8F C16 C15 SING Y N 9  
L8F C17 C18 SING Y N 10 
L8F C10 C9  SING N N 11 
L8F C15 C7  DOUB Y N 12 
L8F C   C1  SING N N 13 
L8F N   C2  SING N N 14 
L8F N   C1  SING N N 15 
L8F C3  C4  SING N N 16 
L8F C3  C2  SING N N 17 
L8F C18 C4  SING Y N 18 
L8F C18 C6  DOUB Y N 19 
L8F N2  C9  SING N N 20 
L8F N2  C8  SING N N 21 
L8F C7  C6  SING Y N 22 
L8F C7  C8  SING N N 23 
L8F C4  C5  DOUB Y N 24 
L8F C1  O   DOUB N N 25 
L8F C6  N1  SING Y N 26 
L8F C5  N1  SING Y N 27 
L8F N1  H1  SING N N 28 
L8F C5  H2  SING N N 29 
L8F C8  H3  SING N N 30 
L8F C8  H4  SING N N 31 
L8F C10 H5  SING N N 32 
L8F C10 H6  SING N N 33 
L8F C15 H7  SING N N 34 
L8F C17 H8  SING N N 35 
L8F N   H9  SING N N 36 
L8F C11 H11 SING N N 37 
L8F C11 H12 SING N N 38 
L8F C2  H13 SING N N 39 
L8F C2  H14 SING N N 40 
L8F C16 H15 SING N N 41 
L8F C9  H16 SING N N 42 
L8F C9  H17 SING N N 43 
L8F C12 H18 SING N N 44 
L8F C12 H19 SING N N 45 
L8F C14 H20 SING N N 46 
L8F C14 H21 SING N N 47 
L8F C14 H22 SING N N 48 
L8F C   H23 SING N N 49 
L8F C   H24 SING N N 50 
L8F C   H25 SING N N 51 
L8F C3  H26 SING N N 52 
L8F C3  H27 SING N N 53 
# 
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 
L8F SMILES           ACDLabs              12.01 "CC(=O)NCCc1c[NH]c2c(CN3CCN(CC3)C(C)=O)cccc21"                                                                                          
L8F InChI            InChI                1.06  "InChI=1S/C19H26N4O2/c1-14(24)20-7-6-16-12-21-19-17(4-3-5-18(16)19)13-22-8-10-23(11-9-22)15(2)25/h3-5,12,21H,6-11,13H2,1-2H3,(H,20,24)" 
L8F InChIKey         InChI                1.06  KKPILUQDBWPVTM-UHFFFAOYSA-N                                                                                                             
L8F SMILES_CANONICAL CACTVS               3.385 "CC(=O)NCCc1c[nH]c2c(CN3CCN(CC3)C(C)=O)cccc12"                                                                                          
L8F SMILES           CACTVS               3.385 "CC(=O)NCCc1c[nH]c2c(CN3CCN(CC3)C(C)=O)cccc12"                                                                                          
L8F SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CC(=O)NCCc1c[nH]c2c1cccc2CN3CCN(CC3)C(=O)C"                                                                                            
L8F SMILES           "OpenEye OEToolkits" 2.0.7 "CC(=O)NCCc1c[nH]c2c1cccc2CN3CCN(CC3)C(=O)C"                                                                                            
# 
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 
L8F "SYSTEMATIC NAME" ACDLabs              12.01 "N-(2-{7-[(4-acetylpiperazin-1-yl)methyl]-1H-indol-3-yl}ethyl)acetamide"          
L8F "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "~{N}-[2-[7-[(4-ethanoylpiperazin-1-yl)methyl]-1~{H}-indol-3-yl]ethyl]ethanamide" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
L8F "Create component" 2023-08-15 RCSB 
L8F "Initial release"  2023-11-08 RCSB 
L8F "Modify PCM"       2024-09-27 PDBE 
# 
_pdbx_chem_comp_pcm.pcm_id                             1 
_pdbx_chem_comp_pcm.comp_id                            L8F 
_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               C14 
_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      ? 
# 
