data_X3F
# 
_chem_comp.id                                    X3F 
_chem_comp.name                                  "5-(1,4-oxazepan-4-yl)-6-propanoylpyridine-2-carbonitrile" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C14 H17 N3 O2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2023-10-20 
_chem_comp.pdbx_modified_date                    2024-10-18 
_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                        259.304 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     X3F 
_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        8UM5 
_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 
X3F N10  N1  N 0 1 Y N N N N N -4.811 -2.028 27.857 -2.417 0.141  -0.010 N10  X3F 1  
X3F C11  C1  C 0 1 N N N N N N -3.133 -3.795 27.698 -4.260 -1.364 -0.034 C11  X3F 2  
X3F C14  C2  C 0 1 N N N N N N -6.442 1.573  29.669 1.863  -0.883 -1.150 C14  X3F 3  
X3F C15  C3  C 0 1 N N N N N N -6.133 2.503  28.499 3.087  -0.052 -1.448 C15  X3F 4  
X3F C16  C4  C 0 1 N N N N N N -4.636 2.716  28.306 4.332  -0.600 -0.735 C16  X3F 5  
X3F C18  C5  C 0 1 N N N N N N -4.177 3.111  30.610 3.218  -0.188 1.378  C18  X3F 6  
X3F C19  C6  C 0 1 N N N N N N -4.158 1.599  30.828 1.764  -0.689 1.261  C19  X3F 7  
X3F C01  C7  C 0 1 N N N N N N -7.972 0.403  25.654 -0.973 4.288  0.012  C01  X3F 8  
X3F C02  C8  C 0 1 N N N N N N -6.624 -0.094 26.179 -1.693 2.938  0.002  C02  X3F 9  
X3F C03  C9  C 0 1 N N N N N N -6.665 -0.489 27.657 -0.676 1.826  0.013  C03  X3F 10 
X3F C05  C10 C 0 1 Y N N N N N -5.377 -0.940 28.363 -1.120 0.424  0.007  C05  X3F 11 
X3F C06  C11 C 0 1 Y N N N N N -4.785 -0.307 29.478 -0.167 -0.612 0.018  C06  X3F 12 
X3F C07  C12 C 0 1 Y N N N N N -3.614 -0.842 30.006 -0.606 -1.938 0.012  C07  X3F 13 
X3F C08  C13 C 0 1 Y N N N N N -3.063 -1.983 29.448 -1.953 -2.183 -0.006 C08  X3F 14 
X3F C09  C14 C 0 1 Y N N N N N -3.704 -2.544 28.354 -2.851 -1.107 -0.016 C09  X3F 15 
X3F N12  N2  N 0 1 N N N N N N -2.731 -4.728 27.190 -5.377 -1.568 -0.049 N12  X3F 16 
X3F N13  N3  N 0 1 N N N N N N -5.251 0.906  30.161 1.185  -0.321 0.036  N13  X3F 17 
X3F O04  O1  O 0 1 N N N N N N -7.705 -0.472 28.241 0.508  2.087  0.029  O04  X3F 18 
X3F O17  O2  O 0 1 N N N N N N -4.048 3.542  29.277 4.056  -1.021 0.615  O17  X3F 19 
X3F H142 H1  H 0 0 N N N N N N -7.164 0.812  29.337 1.186  -0.856 -2.004 H142 X3F 20 
X3F H141 H2  H 0 0 N N N N N N -6.882 2.164  30.486 2.157  -1.913 -0.948 H141 X3F 21 
X3F H152 H3  H 0 0 N N N N N N -6.549 2.065  27.580 3.264  -0.054 -2.524 H152 X3F 22 
X3F H151 H4  H 0 0 N N N N N N -6.607 3.478  28.688 2.911  0.972  -1.119 H151 X3F 23 
X3F H161 H5  H 0 0 N N N N N N -4.140 1.735  28.340 4.716  -1.450 -1.298 H161 X3F 24 
X3F H162 H6  H 0 0 N N N N N N -4.476 3.174  27.319 5.095  0.179  -0.710 H162 X3F 25 
X3F H182 H7  H 0 0 N N N N N N -3.347 3.545  31.186 3.283  0.834  1.005  H182 X3F 26 
X3F H181 H8  H 0 0 N N N N N N -5.132 3.495  30.997 3.531  -0.215 2.422  H181 X3F 27 
X3F H192 H9  H 0 0 N N N N N N -3.207 1.203  30.443 1.754  -1.776 1.347  H192 X3F 28 
X3F H191 H10 H 0 0 N N N N N N -4.227 1.401  31.908 1.175  -0.264 2.073  H191 X3F 29 
X3F H011 H11 H 0 0 N N N N N N -7.876 0.670  24.591 -1.708 5.092  0.003  H011 X3F 30 
X3F H013 H12 H 0 0 N N N N N N -8.725 -0.391 25.766 -0.360 4.366  0.910  H013 X3F 31 
X3F H012 H13 H 0 0 N N N N N N -8.285 1.288  26.227 -0.337 4.367  -0.870 H012 X3F 32 
X3F H022 H14 H 0 0 N N N N N N -6.321 -0.972 25.590 -2.328 2.859  0.883  H022 X3F 33 
X3F H021 H15 H 0 0 N N N N N N -5.881 0.707  26.051 -2.306 2.860  -0.896 H021 X3F 34 
X3F H071 H16 H 0 0 N N N N N N -3.136 -0.368 30.850 0.102  -2.753 0.020  H071 X3F 35 
X3F H081 H17 H 0 0 N N N N N N -2.163 -2.422 29.852 -2.321 -3.199 -0.012 H081 X3F 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 
X3F C02 C01  SING N N 1  
X3F C03 C02  SING N N 2  
X3F O04 C03  DOUB N N 3  
X3F C05 C03  SING N N 4  
X3F C06 C05  DOUB Y N 5  
X3F C08 C07  DOUB Y N 6  
X3F C09 C08  SING Y N 7  
X3F N10 C09  DOUB Y N 8  
X3F C11 C09  SING N N 9  
X3F N12 C11  TRIP N N 10 
X3F C07 C06  SING Y N 11 
X3F N13 C06  SING N N 12 
X3F C14 N13  SING N N 13 
X3F C15 C14  SING N N 14 
X3F C16 C15  SING N N 15 
X3F O17 C16  SING N N 16 
X3F C18 O17  SING N N 17 
X3F C19 C18  SING N N 18 
X3F C05 N10  SING Y N 19 
X3F N13 C19  SING N N 20 
X3F C14 H142 SING N N 21 
X3F C14 H141 SING N N 22 
X3F C15 H152 SING N N 23 
X3F C15 H151 SING N N 24 
X3F C16 H161 SING N N 25 
X3F C16 H162 SING N N 26 
X3F C18 H182 SING N N 27 
X3F C18 H181 SING N N 28 
X3F C19 H192 SING N N 29 
X3F C19 H191 SING N N 30 
X3F C01 H011 SING N N 31 
X3F C01 H013 SING N N 32 
X3F C01 H012 SING N N 33 
X3F C02 H022 SING N N 34 
X3F C02 H021 SING N N 35 
X3F C07 H071 SING N N 36 
X3F C08 H081 SING N N 37 
# 
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 
X3F SMILES           ACDLabs              12.01 "CCC(=O)c1nc(C#N)ccc1N1CCCOCC1"                                                                  
X3F InChI            InChI                1.06  "InChI=1S/C14H17N3O2/c1-2-13(18)14-12(5-4-11(10-15)16-14)17-6-3-8-19-9-7-17/h4-5H,2-3,6-9H2,1H3" 
X3F InChIKey         InChI                1.06  QAYKYSCIOWYYNH-UHFFFAOYSA-N                                                                      
X3F SMILES_CANONICAL CACTVS               3.385 "CCC(=O)c1nc(ccc1N2CCCOCC2)C#N"                                                                  
X3F SMILES           CACTVS               3.385 "CCC(=O)c1nc(ccc1N2CCCOCC2)C#N"                                                                  
X3F SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CCC(=O)c1c(ccc(n1)C#N)N2CCCOCC2"                                                                
X3F SMILES           "OpenEye OEToolkits" 2.0.7 "CCC(=O)c1c(ccc(n1)C#N)N2CCCOCC2"                                                                
# 
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 
X3F "SYSTEMATIC NAME" ACDLabs              12.01 "5-(1,4-oxazepan-4-yl)-6-propanoylpyridine-2-carbonitrile"  
X3F "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "5-(1,4-oxazepan-4-yl)-6-propanoyl-pyridine-2-carbonitrile" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
X3F "Create component" 2023-10-20 RCSB 
X3F "Modify PCM"       2024-09-27 PDBE 
X3F "Initial release"  2024-10-23 RCSB 
# 
_pdbx_chem_comp_pcm.pcm_id                             1 
_pdbx_chem_comp_pcm.comp_id                            X3F 
_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               C01 
_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      ? 
# 
