data_A1LVW
# 
_chem_comp.id                                    A1LVW 
_chem_comp.name                                  Lys01 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C23 H23 Cl2 N5" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         "~{N}-(7-chloranylquinolin-4-yl)-~{N}'-[2-[(7-chloranylquinolin-4-yl)amino]ethyl]-~{N}'-methyl-ethane-1,2-diamine" 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2024-01-09 
_chem_comp.pdbx_modified_date                    2024-04-05 
_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                        440.368 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1LVW 
_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        8XOF 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  PDBJ 
# 
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 
A1LVW C11  C1  C  0 1 N N N N N N 94.095 94.307  131.092 -1.211 0.150  -0.402 C11  A1LVW 1  
A1LVW C12  C2  C  0 1 N N N N N N 95.954 95.165  129.902 1.211  0.150  -0.405 C12  A1LVW 2  
A1LVW C13  C3  C  0 1 N N N N N N 95.093 93.735  132.096 -2.435 1.036  -0.167 C13  A1LVW 3  
A1LVW C14  C4  C  0 1 N N N N N N 95.685 96.603  129.466 2.436  1.037  -0.173 C14  A1LVW 4  
A1LVW C15  C5  C  0 1 N N N N N N 93.828 95.042  128.849 -0.002 1.889  -1.574 C15  A1LVW 5  
A1LVW C16  C6  C  0 1 Y N N N N N 95.461 94.230  134.529 -4.884 0.791  0.049  C16  A1LVW 6  
A1LVW C19  C7  C  0 1 Y N N N N N 96.120 96.841  126.204 6.065  0.013  0.056  C19  A1LVW 7  
A1LVW C21  C8  C  0 1 Y N N N N N 95.767 97.415  124.997 7.308  0.658  0.263  C21  A1LVW 8  
A1LVW C22  C9  C  0 1 Y N N N N N 96.694 93.997  135.040 -5.007 2.160  0.234  C22  A1LVW 9  
A1LVW C23  C10 C  0 1 Y N N N N N 96.245 98.973  127.174 5.008  2.161  0.221  C23  A1LVW 10 
A1LVW C24  C11 C  0 1 Y N N N N N 93.102 94.265  134.772 -6.024 -1.378 -0.115 C24  A1LVW 11 
A1LVW C25  C12 C  0 1 Y N N N N N 96.233 95.463  126.312 6.024  -1.377 -0.122 C25  A1LVW 12 
A1LVW C26  C13 C  0 1 Y N N N N N 96.828 93.554  136.346 -6.264 2.717  0.425  C26  A1LVW 13 
A1LVW C27  C14 C  0 1 Y N N N N N 95.890 99.540  125.961 6.265  2.718  0.415  C27  A1LVW 14 
A1LVW C28  C15 C  0 1 Y N N N N N 93.376 93.380  137.383 -8.483 -0.114 0.281  C28  A1LVW 15 
A1LVW C31  C16 C  0 1 Y N N N N N 95.990 94.666  125.206 7.182  -2.094 -0.098 C31  A1LVW 16 
A1LVW C17  C17 C  0 1 Y N N N N N 96.357 97.626  127.283 4.885  0.793  0.038  C17  A1LVW 17 
A1LVW C18  C18 C  0 1 Y N N N N N 94.362 94.029  135.296 -6.065 0.012  0.064  C18  A1LVW 18 
A1LVW C20  C19 C  0 1 Y N N N N N 94.500 93.586  136.600 -7.308 0.657  0.265  C20  A1LVW 19 
A1LVW C29  C20 C  0 1 Y N N N N N 95.524 96.621  123.889 8.482  -0.114 0.287  C29  A1LVW 20 
A1LVW C30  C21 C  0 1 Y N N N N N 91.977 94.060  135.555 -7.182 -2.095 -0.093 C30  A1LVW 21 
A1LVW C32  C22 C  0 1 Y N N N N N 92.115 93.617  136.860 -8.409 -1.463 0.103  C32  A1LVW 22 
A1LVW C33  C23 C  0 1 Y N N N N N 95.636 95.244  123.997 8.409  -1.462 0.102  C33  A1LVW 23 
A1LVW N06  N1  N  0 1 N N N N N N 94.728 94.395  129.788 -0.000 0.982  -0.419 N06  A1LVW 24 
A1LVW N07  N2  N  0 1 N N N N N N 95.310 94.694  133.163 -3.643 0.206  -0.149 N07  A1LVW 25 
A1LVW N08  N3  N  0 1 N N N N N N 96.726 97.021  128.547 3.643  0.207  -0.158 N08  A1LVW 26 
A1LVW N09  N4  N  0 1 Y N N N N N 95.730 93.354  137.107 -7.353 1.984  0.437  N09  A1LVW 27 
A1LVW N10  N5  N  0 1 Y N N N N N 95.655 98.755  124.886 7.353  1.984  0.435  N10  A1LVW 28 
A1LVW CL01 CL1 CL 0 0 N N N N N N 90.666 93.353  137.867 -9.864 -2.409 0.125  CL01 A1LVW 29 
A1LVW CL02 CL2 CL 0 0 N N N N N N 95.325 94.214  122.574 9.863  -2.410 0.133  CL02 A1LVW 30 
A1LVW H1   H1  H  0 1 N N N N N N 93.780 95.310  131.417 -1.135 -0.586 0.400  H1   A1LVW 31 
A1LVW H2   H2  H  0 1 N N N N N N 93.216 93.648  131.031 -1.312 -0.364 -1.358 H2   A1LVW 32 
A1LVW H3   H3  H  0 1 N N N N N N 96.727 94.723  129.256 1.310  -0.364 -1.361 H3   A1LVW 33 
A1LVW H4   H4  H  0 1 N N N N N N 96.299 95.155  130.947 1.137  -0.585 0.397  H4   A1LVW 34 
A1LVW H5   H5  H  0 1 N N N N N N 94.694 92.801  132.518 -2.334 1.550  0.789  H5   A1LVW 35 
A1LVW H6   H6  H  0 1 N N N N N N 96.047 93.530  131.588 -2.511 1.771  -0.968 H6   A1LVW 36 
A1LVW H7   H7  H  0 1 N N N N N N 95.685 97.261  130.347 2.509  1.772  -0.974 H7   A1LVW 37 
A1LVW H8   H8  H  0 1 N N N N N N 94.707 96.660  128.966 2.336  1.550  0.784  H8   A1LVW 38 
A1LVW H9   H9  H  0 1 N N N N N N 92.901 94.456  128.766 0.033  1.306  -2.494 H9   A1LVW 39 
A1LVW H10  H10 H  0 1 N N N N N N 93.590 96.055  129.207 -0.909 2.493  -1.561 H10  A1LVW 40 
A1LVW H11  H11 H  0 1 N N N N N N 94.311 95.106  127.863 0.870  2.542  -1.525 H11  A1LVW 41 
A1LVW H12  H12 H  0 1 N N N N N N 97.571 94.156  134.430 -4.130 2.789  0.230  H12  A1LVW 42 
A1LVW H13  H13 H  0 1 N N N N N N 96.432 99.603  128.031 4.131  2.791  0.214  H13  A1LVW 43 
A1LVW H14  H14 H  0 1 N N N N N N 92.996 94.609  133.754 -5.079 -1.878 -0.269 H14  A1LVW 44 
A1LVW H15  H15 H  0 1 N N N N N N 96.509 95.014  127.254 5.080  -1.877 -0.277 H15  A1LVW 45 
A1LVW H16  H16 H  0 1 N N N N N N 97.810 93.369  136.755 -6.349 3.784  0.569  H16  A1LVW 46 
A1LVW H17  H17 H  0 1 N N N N N N 95.801 100.613 125.874 6.350  3.786  0.557  H17  A1LVW 47 
A1LVW H18  H18 H  0 1 N N N N N N 93.483 93.035  138.401 -9.441 0.361  0.433  H18  A1LVW 48 
A1LVW H19  H19 H  0 1 N N N N N N 96.076 93.592  125.286 7.150  -3.165 -0.235 H19  A1LVW 49 
A1LVW H20  H20 H  0 1 N N N N N N 95.249 97.072  122.947 9.440  0.361  0.440  H20  A1LVW 50 
A1LVW H21  H21 H  0 1 N N N N N N 90.994 94.245  135.148 -7.150 -3.165 -0.231 H21  A1LVW 51 
A1LVW H23  H23 H  0 1 N N N N N N 96.143 95.198  132.935 -3.574 -0.753 -0.277 H23  A1LVW 52 
A1LVW H24  H24 H  0 1 N N N N N N 97.270 96.209  128.334 3.574  -0.752 -0.286 H24  A1LVW 53 
# 
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 
A1LVW CL02 C33  SING N N 1  
A1LVW C29  C33  DOUB Y N 2  
A1LVW C29  C21  SING Y N 3  
A1LVW C33  C31  SING Y N 4  
A1LVW N10  C21  SING Y N 5  
A1LVW N10  C27  DOUB Y N 6  
A1LVW C21  C19  DOUB Y N 7  
A1LVW C31  C25  DOUB Y N 8  
A1LVW C27  C23  SING Y N 9  
A1LVW C19  C25  SING Y N 10 
A1LVW C19  C17  SING Y N 11 
A1LVW C23  C17  DOUB Y N 12 
A1LVW C17  N08  SING N N 13 
A1LVW N08  C14  SING N N 14 
A1LVW C15  N06  SING N N 15 
A1LVW C14  C12  SING N N 16 
A1LVW N06  C12  SING N N 17 
A1LVW N06  C11  SING N N 18 
A1LVW C11  C13  SING N N 19 
A1LVW C13  N07  SING N N 20 
A1LVW N07  C16  SING N N 21 
A1LVW C16  C22  DOUB Y N 22 
A1LVW C16  C18  SING Y N 23 
A1LVW C24  C18  DOUB Y N 24 
A1LVW C24  C30  SING Y N 25 
A1LVW C22  C26  SING Y N 26 
A1LVW C18  C20  SING Y N 27 
A1LVW C30  C32  DOUB Y N 28 
A1LVW C26  N09  DOUB Y N 29 
A1LVW C20  N09  SING Y N 30 
A1LVW C20  C28  DOUB Y N 31 
A1LVW C32  C28  SING Y N 32 
A1LVW C32  CL01 SING N N 33 
A1LVW C11  H1   SING N N 34 
A1LVW C11  H2   SING N N 35 
A1LVW C12  H3   SING N N 36 
A1LVW C12  H4   SING N N 37 
A1LVW C13  H5   SING N N 38 
A1LVW C13  H6   SING N N 39 
A1LVW C14  H7   SING N N 40 
A1LVW C14  H8   SING N N 41 
A1LVW C15  H9   SING N N 42 
A1LVW C15  H10  SING N N 43 
A1LVW C15  H11  SING N N 44 
A1LVW C22  H12  SING N N 45 
A1LVW C23  H13  SING N N 46 
A1LVW C24  H14  SING N N 47 
A1LVW C25  H15  SING N N 48 
A1LVW C26  H16  SING N N 49 
A1LVW C27  H17  SING N N 50 
A1LVW C28  H18  SING N N 51 
A1LVW C31  H19  SING N N 52 
A1LVW C29  H20  SING N N 53 
A1LVW C30  H21  SING N N 54 
A1LVW N07  H23  SING N N 55 
A1LVW N08  H24  SING N N 56 
# 
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 
A1LVW InChI            InChI                1.06  "InChI=1S/C23H23Cl2N5/c1-30(12-10-28-20-6-8-26-22-14-16(24)2-4-18(20)22)13-11-29-21-7-9-27-23-15-17(25)3-5-19(21)23/h2-9,14-15H,10-13H2,1H3,(H,26,28)(H,27,29)" 
A1LVW InChIKey         InChI                1.06  WDGQVCRQXSYPCW-UHFFFAOYSA-N                                                                                                                                     
A1LVW SMILES_CANONICAL CACTVS               3.385 "CN(CCNc1ccnc2cc(Cl)ccc12)CCNc3ccnc4cc(Cl)ccc34"                                                                                                                
A1LVW SMILES           CACTVS               3.385 "CN(CCNc1ccnc2cc(Cl)ccc12)CCNc3ccnc4cc(Cl)ccc34"                                                                                                                
A1LVW SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CN(CCNc1ccnc2c1ccc(c2)Cl)CCNc3ccnc4c3ccc(c4)Cl"                                                                                                                
A1LVW SMILES           "OpenEye OEToolkits" 2.0.7 "CN(CCNc1ccnc2c1ccc(c2)Cl)CCNc3ccnc4c3ccc(c4)Cl"                                                                                                                
# 
_pdbx_chem_comp_identifier.comp_id           A1LVW 
_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        "~{N}-(7-chloranylquinolin-4-yl)-~{N}'-[2-[(7-chloranylquinolin-4-yl)amino]ethyl]-~{N}'-methyl-ethane-1,2-diamine" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
A1LVW "Create component" 2024-01-09 PDBJ 
A1LVW "Initial release"  2024-04-10 RCSB 
# 
_pdbx_chem_comp_synonyms.ordinal      1 
_pdbx_chem_comp_synonyms.comp_id      A1LVW 
_pdbx_chem_comp_synonyms.name         "~{N}-(7-chloranylquinolin-4-yl)-~{N}'-[2-[(7-chloranylquinolin-4-yl)amino]ethyl]-~{N}'-methyl-ethane-1,2-diamine" 
_pdbx_chem_comp_synonyms.provenance   PDB 
_pdbx_chem_comp_synonyms.type         ? 
# 
