data_A1LV5
# 
_chem_comp.id                                    A1LV5 
_chem_comp.name                                  "1-(4-chlorophenyl)-3-[~{N}-[4-[[~{N}-[~{N}-(4-chlorophenyl)carbamimidoyl]carbamimidoyl]amino]butyl]carbamimidoyl]guanidine" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C20 H26 Cl2 N10" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2024-01-11 
_chem_comp.pdbx_modified_date                    2024-11-01 
_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                        477.393 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1LV5 
_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        8XM3 
_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 
A1LV5 N1  N1  N  0 1 N N N N N N -16.119 62.929 7.718  -7.368  2.551  -0.121 N1  A1LV5 1  
A1LV5 C2  C1  C  0 1 N N N N N N -17.284 62.532 7.314  -6.506  1.590  0.050  C2  A1LV5 2  
A1LV5 N3  N2  N  0 1 N N N N N N -18.390 63.348 7.352  -5.154  1.863  0.030  N3  A1LV5 3  
A1LV5 C4  C2  C  0 1 N N N N N N -18.524 64.518 8.067  -4.241  0.831  0.075  C4  A1LV5 4  
A1LV5 N5  N3  N  0 1 N N N N N N -19.569 65.303 7.829  -2.894  1.101  0.009  N5  A1LV5 5  
A1LV5 C6  C3  C  0 1 N N N N N N -20.419 65.223 6.649  -1.924  0.004  0.058  C6  A1LV5 6  
A1LV5 C7  C4  C  0 1 N N N N N N -19.746 65.874 5.450  -0.507  0.573  -0.034 C7  A1LV5 7  
A1LV5 C8  C5  C  0 1 N N N N N N -18.872 64.940 4.640  0.507   -0.572 0.017  C8  A1LV5 8  
A1LV5 C9  C6  C  0 1 N N N N N N -18.210 65.545 3.416  1.924   -0.004 -0.074 C9  A1LV5 9  
A1LV5 N10 N4  N  0 1 N N N N N N -16.852 65.033 3.309  2.894   -1.100 -0.026 N10 A1LV5 10 
A1LV5 C11 C7  C  0 1 N N N N N N -16.518 63.822 2.875  4.240   -0.830 -0.092 C11 A1LV5 11 
A1LV5 N12 N5  N  0 1 N N N N N N -17.445 63.081 2.172  5.154   -1.863 -0.046 N12 A1LV5 12 
A1LV5 C13 C8  C  0 1 N N N N N N -17.373 61.750 1.824  6.504   -1.587 0.019  C13 A1LV5 13 
A1LV5 N14 N6  N  0 1 N N N N N N -18.267 61.262 0.898  6.935   -0.289 0.168  N14 A1LV5 14 
A1LV5 C15 C9  C  0 1 Y N N N N N -19.154 61.913 0.014  8.301   0.007  0.107  C15 A1LV5 15 
A1LV5 C16 C10 C  0 1 Y N N N N N -19.127 63.277 -0.269 8.732   1.187  -0.484 C16 A1LV5 16 
A1LV5 C17 C11 C  0 1 Y N N N N N -19.983 63.813 -1.210 10.082  1.476  -0.542 C17 A1LV5 17 
A1LV5 C18 C12 C  0 1 Y N N N N N -20.862 62.985 -1.868 11.004  0.591  -0.012 C18 A1LV5 18 
A1LV5 CL1 CL1 CL 0 0 N N N N N N -21.935 63.657 -3.057 12.699  0.954  -0.092 CL1 A1LV5 19 
A1LV5 C20 C13 C  0 1 Y N N N N N -20.907 61.634 -1.608 10.577  -0.586 0.578  C20 A1LV5 20 
A1LV5 C21 C14 C  0 1 Y N N N N N -20.051 61.098 -0.664 9.228   -0.877 0.644  C21 A1LV5 21 
A1LV5 N22 N7  N  0 1 N N N N N N -16.609 60.973 2.515  7.371   -2.556 -0.061 N22 A1LV5 22 
A1LV5 N23 N8  N  0 1 N N N N N N -15.291 63.444 3.031  4.654   0.400  -0.198 N23 A1LV5 23 
A1LV5 N24 N9  N  0 1 N N N N N N -17.676 64.786 8.999  -4.654  -0.400 0.181  N24 A1LV5 24 
A1LV5 N25 N10 N  0 1 N N N N N N -17.373 61.292 6.731  -6.944  0.301  0.252  N25 A1LV5 25 
A1LV5 C26 C15 C  0 1 Y N N N N N -18.479 60.457 6.463  -8.307  0.001  0.147  C26 A1LV5 26 
A1LV5 C27 C16 C  0 1 Y N N N N N -19.812 60.755 6.737  -8.712  -1.212 -0.395 C27 A1LV5 27 
A1LV5 C28 C17 C  0 1 Y N N N N N -20.778 59.769 6.659  -10.057 -1.506 -0.498 C28 A1LV5 28 
A1LV5 C29 C18 C  0 1 Y N N N N N -20.407 58.493 6.303  -11.002 -0.594 -0.061 C29 A1LV5 29 
A1LV5 CL2 CL2 CL 0 0 N N N N N N -21.624 57.260 6.166  -12.692 -0.966 -0.192 CL2 A1LV5 30 
A1LV5 C31 C19 C  0 1 Y N N N N N -19.098 58.177 6.027  -10.601 0.615  0.480  C31 A1LV5 31 
A1LV5 C32 C20 C  0 1 Y N N N N N -18.133 59.162 6.105  -9.256  0.912  0.589  C32 A1LV5 32 
A1LV5 H1  H1  H  0 1 N N N N N N -16.138 63.873 8.047  -7.063  3.470  -0.190 H1  A1LV5 33 
A1LV5 H2  H2  H  0 1 N N N N N N -19.177 63.063 6.805  -4.846  2.782  -0.017 H2  A1LV5 34 
A1LV5 H3  H3  H  0 1 N N N N N N -19.788 66.001 8.511  -2.587  2.017  -0.070 H3  A1LV5 35 
A1LV5 H4  H4  H  0 1 N N N N N N -21.368 65.739 6.853  -2.038  -0.540 0.995  H4  A1LV5 36 
A1LV5 H5  H5  H  0 1 N N N N N N -20.619 64.166 6.420  -2.099  -0.672 -0.779 H5  A1LV5 37 
A1LV5 H6  H6  H  0 1 N N N N N N -19.120 66.702 5.814  -0.393  1.117  -0.971 H6  A1LV5 38 
A1LV5 H7  H7  H  0 1 N N N N N N -20.530 66.271 4.789  -0.332  1.250  0.803  H7  A1LV5 39 
A1LV5 H8  H8  H  0 1 N N N N N N -19.498 64.100 4.304  0.393   -1.117 0.955  H8  A1LV5 40 
A1LV5 H9  H9  H  0 1 N N N N N N -18.078 64.564 5.301  0.332   -1.249 -0.820 H9  A1LV5 41 
A1LV5 H10 H10 H  0 1 N N N N N N -18.184 66.640 3.514  2.038   0.541  -1.012 H10 A1LV5 42 
A1LV5 H11 H11 H  0 1 N N N N N N -18.779 65.271 2.516  2.099   0.673  0.762  H11 A1LV5 43 
A1LV5 H12 H12 H  0 1 N N N N N N -16.109 65.643 3.585  2.587   -2.017 0.053  H12 A1LV5 44 
A1LV5 H13 H13 H  0 1 N N N N N N -18.268 63.568 1.880  4.847   -2.783 -0.060 H13 A1LV5 45 
A1LV5 H14 H14 H  0 1 N N N N N N -18.293 60.264 0.841  6.291   0.422  0.314  H14 A1LV5 46 
A1LV5 H15 H15 H  0 1 N N N N N N -18.432 63.919 0.251  8.013   1.878  -0.899 H15 A1LV5 47 
A1LV5 H16 H16 H  0 1 N N N N N N -19.963 64.871 -1.427 10.417  2.394  -1.002 H16 A1LV5 48 
A1LV5 H17 H17 H  0 1 N N N N N N -21.604 61.000 -2.136 11.298  -1.275 0.991  H17 A1LV5 49 
A1LV5 H18 H18 H  0 1 N N N N N N -20.080 60.039 -0.453 8.895   -1.796 1.104  H18 A1LV5 50 
A1LV5 H19 H19 H  0 1 N N N N N N -16.144 61.464 3.252  7.072   -3.461 -0.239 H19 A1LV5 51 
A1LV5 H20 H20 H  0 1 N N N N N N -14.736 64.146 3.477  4.011   1.127  -0.230 H20 A1LV5 52 
A1LV5 H21 H21 H  0 1 N N N N N N -17.910 65.626 9.488  -4.011  -1.126 0.213  H21 A1LV5 53 
A1LV5 H22 H22 H  0 1 N N N N N N -16.494 60.911 6.444  -6.308  -0.399 0.467  H22 A1LV5 54 
A1LV5 H23 H23 H  0 1 N N N N N N -20.092 61.761 7.012  -7.976  -1.924 -0.737 H23 A1LV5 55 
A1LV5 H24 H24 H  0 1 N N N N N N -21.811 59.998 6.875  -10.373 -2.449 -0.919 H24 A1LV5 56 
A1LV5 H25 H25 H  0 1 N N N N N N -18.827 57.168 5.752  -11.339 1.324  0.824  H25 A1LV5 57 
A1LV5 H26 H26 H  0 1 N N N N N N -17.103 58.923 5.886  -8.944  1.856  1.011  H26 A1LV5 58 
# 
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 
A1LV5 CL1 C18 SING N N 1  
A1LV5 C18 C20 DOUB Y N 2  
A1LV5 C18 C17 SING Y N 3  
A1LV5 C20 C21 SING Y N 4  
A1LV5 C17 C16 DOUB Y N 5  
A1LV5 C21 C15 DOUB Y N 6  
A1LV5 C16 C15 SING Y N 7  
A1LV5 C15 N14 SING N N 8  
A1LV5 N14 C13 SING N N 9  
A1LV5 C13 N12 SING N N 10 
A1LV5 C13 N22 DOUB N N 11 
A1LV5 N12 C11 SING N N 12 
A1LV5 C11 N23 DOUB N N 13 
A1LV5 C11 N10 SING N N 14 
A1LV5 N10 C9  SING N N 15 
A1LV5 C9  C8  SING N N 16 
A1LV5 C8  C7  SING N N 17 
A1LV5 C7  C6  SING N N 18 
A1LV5 C31 C32 DOUB Y N 19 
A1LV5 C31 C29 SING Y N 20 
A1LV5 C32 C26 SING Y N 21 
A1LV5 CL2 C29 SING N N 22 
A1LV5 C29 C28 DOUB Y N 23 
A1LV5 C26 N25 SING N N 24 
A1LV5 C26 C27 DOUB Y N 25 
A1LV5 C6  N5  SING N N 26 
A1LV5 C28 C27 SING Y N 27 
A1LV5 N25 C2  SING N N 28 
A1LV5 C2  N3  SING N N 29 
A1LV5 C2  N1  DOUB N N 30 
A1LV5 N3  C4  SING N N 31 
A1LV5 N5  C4  SING N N 32 
A1LV5 C4  N24 DOUB N N 33 
A1LV5 N1  H1  SING N N 34 
A1LV5 N3  H2  SING N N 35 
A1LV5 N5  H3  SING N N 36 
A1LV5 C6  H4  SING N N 37 
A1LV5 C6  H5  SING N N 38 
A1LV5 C7  H6  SING N N 39 
A1LV5 C7  H7  SING N N 40 
A1LV5 C8  H8  SING N N 41 
A1LV5 C8  H9  SING N N 42 
A1LV5 C9  H10 SING N N 43 
A1LV5 C9  H11 SING N N 44 
A1LV5 N10 H12 SING N N 45 
A1LV5 N12 H13 SING N N 46 
A1LV5 N14 H14 SING N N 47 
A1LV5 C16 H15 SING N N 48 
A1LV5 C17 H16 SING N N 49 
A1LV5 C20 H17 SING N N 50 
A1LV5 C21 H18 SING N N 51 
A1LV5 N22 H19 SING N N 52 
A1LV5 N23 H20 SING N N 53 
A1LV5 N24 H21 SING N N 54 
A1LV5 N25 H22 SING N N 55 
A1LV5 C27 H23 SING N N 56 
A1LV5 C28 H24 SING N N 57 
A1LV5 C31 H25 SING N N 58 
A1LV5 C32 H26 SING N N 59 
# 
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 
A1LV5 InChI            InChI                1.06  "InChI=1S/C20H26Cl2N10/c21-13-3-7-15(8-4-13)29-19(25)31-17(23)27-11-1-2-12-28-18(24)32-20(26)30-16-9-5-14(22)6-10-16/h3-10H,1-2,11-12H2,(H5,23,25,27,29,31)(H5,24,26,28,30,32)" 
A1LV5 InChIKey         InChI                1.06  LOQFOZRLPPGNQV-UHFFFAOYSA-N                                                                                                                                                     
A1LV5 SMILES_CANONICAL CACTVS               3.385 "Clc1ccc(NC(=N)NC(=N)NCCCCNC(=N)NC(=N)Nc2ccc(Cl)cc2)cc1"                                                                                                                        
A1LV5 SMILES           CACTVS               3.385 "Clc1ccc(NC(=N)NC(=N)NCCCCNC(=N)NC(=N)Nc2ccc(Cl)cc2)cc1"                                                                                                                        
A1LV5 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "[H]/N=C(\N/C(=N/[H])/Nc1ccc(cc1)Cl)/NCCCCN/C(=N/[H])/N/C(=N/[H])/Nc2ccc(cc2)Cl"                                                                                                
A1LV5 SMILES           "OpenEye OEToolkits" 2.0.7 "c1cc(ccc1NC(=N)NC(=N)NCCCCNC(=N)NC(=N)Nc2ccc(cc2)Cl)Cl"                                                                                                                        
# 
_pdbx_chem_comp_identifier.comp_id           A1LV5 
_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-(4-chlorophenyl)-3-[~{N}-[4-[[~{N}-[~{N}-(4-chlorophenyl)carbamimidoyl]carbamimidoyl]amino]butyl]carbamimidoyl]guanidine" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
A1LV5 "Create component" 2024-01-11 PDBJ 
A1LV5 "Initial release"  2024-11-06 RCSB 
# 
