data_A1L3F
# 
_chem_comp.id                                    A1L3F 
_chem_comp.name                                  "(5-chloranylpyridin-2-yl)methanamine" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C6 H7 Cl N2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2024-08-02 
_chem_comp.pdbx_modified_date                    2025-05-23 
_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                        142.586 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1L3F 
_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        9IZB 
_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 
A1L3F C21  C1  C  0 1 Y N N N N N -9.836  1.812  3.924 0.543  1.153  -0.117 C21  A1L3F 1  
A1L3F C22  C2  C  0 1 Y N N N N N -9.230  1.929  2.685 1.276  -0.015 -0.014 C22  A1L3F 2  
A1L3F C24  C3  C  0 1 Y N N N N N -9.543  1.075  1.638 0.615  -1.234 -0.060 C24  A1L3F 3  
A1L3F C18  C4  C  0 1 N N N N N N -12.085 -1.022 3.510 -2.926 -0.011 -0.472 C18  A1L3F 4  
A1L3F C19  C5  C  0 1 Y N N N N N -11.047 0.020  3.143 -1.428 -0.024 -0.308 C19  A1L3F 5  
A1L3F C25  C6  C  0 1 Y N N N N N -10.484 0.084  1.878 -0.763 -1.232 -0.211 C25  A1L3F 6  
A1L3F N17  N1  N  0 1 N N N Y Y N -12.567 -1.980 2.533 -3.561 0.142  0.844  N17  A1L3F 7  
A1L3F N20  N2  N  0 1 Y N N N N N -10.726 0.865  4.118 -0.768 1.116  -0.260 N20  A1L3F 8  
A1L3F CL23 CL1 CL 0 0 N N N N N N -8.028  3.212  2.469 3.001  0.044  0.173  CL23 A1L3F 9  
A1L3F H1   H1  H  0 1 N N N N N N -9.580  2.492  4.723 1.048  2.106  -0.077 H1   A1L3F 10 
A1L3F H2   H2  H  0 1 N N N N N N -9.072  1.178  0.672 1.161  -2.163 0.018  H2   A1L3F 11 
A1L3F H3   H3  H  0 1 N N N N N N -12.967 -0.471 3.867 -3.214 0.822  -1.113 H3   A1L3F 12 
A1L3F H4   H4  H  0 1 N N N N N N -11.659 -1.608 4.337 -3.251 -0.948 -0.925 H4   A1L3F 13 
A1L3F H5   H5  H  0 1 N N N N N N -10.768 -0.614 1.105 -1.310 -2.163 -0.252 H5   A1L3F 14 
A1L3F H6   H6  H  0 1 N N N Y Y N -13.243 -2.581 2.960 -4.567 0.154  0.761  H6   A1L3F 15 
A1L3F H7   H7  H  0 1 N Y N Y Y N -12.990 -1.493 1.769 -3.259 -0.582 1.478  H7   A1L3F 16 
# 
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 
A1L3F C24  C25 DOUB Y N 1  
A1L3F C24  C22 SING Y N 2  
A1L3F C25  C19 SING Y N 3  
A1L3F CL23 C22 SING N N 4  
A1L3F N17  C18 SING N N 5  
A1L3F C22  C21 DOUB Y N 6  
A1L3F C19  C18 SING N N 7  
A1L3F C19  N20 DOUB Y N 8  
A1L3F C21  N20 SING Y N 9  
A1L3F C21  H1  SING N N 10 
A1L3F C24  H2  SING N N 11 
A1L3F C18  H3  SING N N 12 
A1L3F C18  H4  SING N N 13 
A1L3F C25  H5  SING N N 14 
A1L3F N17  H6  SING N N 15 
A1L3F N17  H7  SING N N 16 
# 
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 
A1L3F InChI            InChI                1.06  "InChI=1S/C6H7ClN2/c7-5-1-2-6(3-8)9-4-5/h1-2,4H,3,8H2" 
A1L3F InChIKey         InChI                1.06  KQJKUOYVWLBSDN-UHFFFAOYSA-N                            
A1L3F SMILES_CANONICAL CACTVS               3.385 "NCc1ccc(Cl)cn1"                                       
A1L3F SMILES           CACTVS               3.385 "NCc1ccc(Cl)cn1"                                       
A1L3F SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "c1cc(ncc1Cl)CN"                                       
A1L3F SMILES           "OpenEye OEToolkits" 2.0.7 "c1cc(ncc1Cl)CN"                                       
# 
_pdbx_chem_comp_identifier.comp_id           A1L3F 
_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        "(5-chloranylpyridin-2-yl)methanamine" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
A1L3F "Create component" 2024-08-02 PDBJ 
A1L3F "Modify backbone"  2024-09-25 PDBE 
A1L3F "Modify PCM"       2024-09-27 PDBE 
A1L3F "Initial release"  2025-05-28 RCSB 
# 
_pdbx_chem_comp_pcm.pcm_id                             1 
_pdbx_chem_comp_pcm.comp_id                            A1L3F 
_pdbx_chem_comp_pcm.modified_residue_id                ? 
_pdbx_chem_comp_pcm.type                               None 
_pdbx_chem_comp_pcm.category                           "Non-standard residue" 
_pdbx_chem_comp_pcm.position                           "Amino-acid side chain and backbone" 
_pdbx_chem_comp_pcm.polypeptide_position               C-terminal 
_pdbx_chem_comp_pcm.comp_id_linking_atom               ? 
_pdbx_chem_comp_pcm.modified_residue_id_linking_atom   ? 
_pdbx_chem_comp_pcm.uniprot_specific_ptm_accession     ? 
_pdbx_chem_comp_pcm.uniprot_generic_ptm_accession      ? 
# 
