data_A1L2K
# 
_chem_comp.id                                    A1L2K 
_chem_comp.name                                  phenamil 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C12 H12 Cl N7 O" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         "3,5-bis(azanyl)-6-chloranyl-~{N}-(~{N}-phenylcarbamimidoyl)pyrazine-2-carboxamide" 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2024-06-25 
_chem_comp.pdbx_modified_date                    2024-12-27 
_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                        305.723 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1L2K 
_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        9IJM 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  PDBJ 
_chem_comp.pdbx_pcm                              ? 
# 
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 
A1L2K C1  C1  C  0 1 Y N N N N N 92.566 97.564  108.011 1.428  0.888  -0.005 C1  A1L2K 1  
A1L2K C10 C2  C  0 1 Y N N N N N 92.049 101.850 114.189 -2.835 -2.138 0.882  C10 A1L2K 2  
A1L2K C11 C3  C  0 1 Y N N N N N 90.235 101.229 112.643 -4.563 -2.010 -0.774 C11 A1L2K 3  
A1L2K C12 C4  C  0 1 Y N N N N N 90.835 102.095 113.745 -3.764 -2.761 0.070  C12 A1L2K 4  
A1L2K C2  C5  C  0 1 Y N N N N N 92.178 98.354  107.037 2.700  1.478  -0.077 C2  A1L2K 5  
A1L2K C3  C6  C  0 1 N N N N N N 92.348 98.017  109.443 0.223  1.734  0.041  C3  A1L2K 6  
A1L2K C4  C7  C  0 1 Y N N N N N 92.346 99.952  112.660 -3.505 -0.007 0.012  C4  A1L2K 7  
A1L2K C5  C8  C  0 1 N N N N N N 92.514 97.565  111.918 -2.128 1.963  0.035  C5  A1L2K 8  
A1L2K C6  C9  C  0 1 Y N N N N N 92.906 96.848  105.409 3.659  -0.610 -0.092 C6  A1L2K 9  
A1L2K C7  C10 C  0 1 Y N N N N N 93.351 95.930  106.542 2.388  -1.196 -0.027 C7  A1L2K 10 
A1L2K C8  C11 C  0 1 Y N N N N N 92.862 100.698 113.610 -2.705 -0.763 0.858  C8  A1L2K 11 
A1L2K C9  C12 C  0 1 Y N N N N N 90.936 100.236 112.143 -4.434 -0.636 -0.807 C9  A1L2K 12 
A1L2K N1  N1  N  0 1 N N N N N N 92.722 97.156  110.544 -0.999 1.169  -0.008 N1  A1L2K 13 
A1L2K N2  N2  N  0 1 Y N N N N N 93.185 96.283  107.725 1.313  -0.440 0.014  N2  A1L2K 14 
A1L2K N3  N3  N  0 1 Y N N N N N 92.372 97.949  105.659 3.783  0.711  -0.118 N3  A1L2K 15 
A1L2K N4  N4  N  0 1 N N N N N N 93.124 98.863  112.109 -3.377 1.386  -0.015 N4  A1L2K 16 
A1L2K N5  N5  N  0 1 N N N N N N 91.568 99.628  107.351 2.825  2.855  -0.104 N5  A1L2K 17 
A1L2K N6  N6  N  0 1 N N N N N N 93.099 96.745  112.658 -2.012 3.257  0.124  N6  A1L2K 18 
A1L2K N7  N7  N  0 1 N N N N N N 93.099 96.448  104.030 4.787  -1.410 -0.136 N7  A1L2K 19 
A1L2K O1  O1  O  0 1 N N N N N N 91.871 99.080  109.630 0.332  2.943  0.123  O1  A1L2K 20 
A1L2K CL1 CL1 CL 0 0 N N N N N N 94.114 94.357  106.188 2.233  -2.924 0.007  CL1 A1L2K 21 
A1L2K H1  H1  H  0 1 N N N N N N 92.472 102.468 114.967 -2.212 -2.727 1.540  H1  A1L2K 22 
A1L2K H2  H2  H  0 1 N N N N N N 89.240 101.430 112.275 -5.288 -2.500 -1.407 H2  A1L2K 23 
A1L2K H3  H3  H  0 1 N N N N N N 90.263 102.911 114.162 -3.866 -3.836 0.094  H3  A1L2K 24 
A1L2K H5  H5  H  0 1 N N N N N N 93.857 100.496 113.979 -1.982 -0.277 1.496  H5  A1L2K 25 
A1L2K H6  H6  H  0 1 N N N N N N 90.514 99.618  111.364 -5.058 -0.050 -1.466 H6  A1L2K 26 
A1L2K H7  H7  H  0 1 N N N N N N 93.131 96.264  110.353 -1.086 0.206  -0.074 H7  A1L2K 27 
A1L2K H8  H8  H  0 1 N N N N N N 94.082 99.008  111.861 -4.167 1.945  -0.069 H8  A1L2K 28 
A1L2K H9  H9  H  0 1 N N N N N N 91.339 100.106 106.503 2.157  3.412  0.326  H9  A1L2K 29 
A1L2K H10 H10 H  0 1 N N N N N N 90.735 99.476  107.884 3.582  3.265  -0.553 H10 A1L2K 30 
A1L2K H11 H11 H  0 1 N N N N N N 93.829 97.175  113.190 -2.803 3.809  0.219  H11 A1L2K 31 
A1L2K H14 H14 H  0 1 N N N N N N 92.752 97.163  103.423 5.667  -1.006 -0.185 H14 A1L2K 32 
A1L2K H15 H15 H  0 1 N N N N N N 94.074 96.309  103.857 4.697  -2.376 -0.117 H15 A1L2K 33 
# 
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 
A1L2K N7  C6  SING N N 1  
A1L2K C6  N3  DOUB Y N 2  
A1L2K C6  C7  SING Y N 3  
A1L2K N3  C2  SING Y N 4  
A1L2K CL1 C7  SING N N 5  
A1L2K C7  N2  DOUB Y N 6  
A1L2K C2  N5  SING N N 7  
A1L2K C2  C1  DOUB Y N 8  
A1L2K N2  C1  SING Y N 9  
A1L2K C1  C3  SING N N 10 
A1L2K C3  O1  DOUB N N 11 
A1L2K C3  N1  SING N N 12 
A1L2K N1  C5  SING N N 13 
A1L2K C5  N4  SING N N 14 
A1L2K C5  N6  DOUB N N 15 
A1L2K N4  C4  SING N N 16 
A1L2K C9  C11 DOUB Y N 17 
A1L2K C9  C4  SING Y N 18 
A1L2K C11 C12 SING Y N 19 
A1L2K C4  C8  DOUB Y N 20 
A1L2K C8  C10 SING Y N 21 
A1L2K C12 C10 DOUB Y N 22 
A1L2K C10 H1  SING N N 23 
A1L2K C11 H2  SING N N 24 
A1L2K C12 H3  SING N N 25 
A1L2K C8  H5  SING N N 26 
A1L2K C9  H6  SING N N 27 
A1L2K N1  H7  SING N N 28 
A1L2K N4  H8  SING N N 29 
A1L2K N5  H9  SING N N 30 
A1L2K N5  H10 SING N N 31 
A1L2K N6  H11 SING N N 32 
A1L2K N7  H14 SING N N 33 
A1L2K N7  H15 SING N N 34 
# 
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 
A1L2K InChI            InChI                1.06  "InChI=1S/C12H12ClN7O/c13-8-10(15)19-9(14)7(18-8)11(21)20-12(16)17-6-4-2-1-3-5-6/h1-5H,(H4,14,15,19)(H3,16,17,20,21)" 
A1L2K InChIKey         InChI                1.06  NIOHELZQFBGCEO-UHFFFAOYSA-N                                                                                           
A1L2K SMILES_CANONICAL CACTVS               3.385 "Nc1nc(N)c(nc1Cl)C(=O)NC(=N)Nc2ccccc2"                                                                                
A1L2K SMILES           CACTVS               3.385 "Nc1nc(N)c(nc1Cl)C(=O)NC(=N)Nc2ccccc2"                                                                                
A1L2K SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "c1ccc(cc1)NC(=N)NC(=O)c2c(nc(c(n2)Cl)N)N"                                                                            
A1L2K SMILES           "OpenEye OEToolkits" 2.0.7 "c1ccc(cc1)NC(=N)NC(=O)c2c(nc(c(n2)Cl)N)N"                                                                            
# 
_pdbx_chem_comp_identifier.comp_id           A1L2K 
_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        "3,5-bis(azanyl)-6-chloranyl-~{N}-(~{N}-phenylcarbamimidoyl)pyrazine-2-carboxamide" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
A1L2K "Create component" 2024-06-25 PDBJ 
A1L2K "Initial release"  2025-01-01 RCSB 
# 
_pdbx_chem_comp_synonyms.ordinal      1 
_pdbx_chem_comp_synonyms.comp_id      A1L2K 
_pdbx_chem_comp_synonyms.name         "3,5-bis(azanyl)-6-chloranyl-~{N}-(~{N}-phenylcarbamimidoyl)pyrazine-2-carboxamide" 
_pdbx_chem_comp_synonyms.provenance   PDB 
_pdbx_chem_comp_synonyms.type         ? 
# 
