data_A1BTV
# 
_chem_comp.id                                    A1BTV 
_chem_comp.name                                  "N-[3-({[2-(4-{[(Z)-imino(1,3-thiazol-2-yl)methyl]amino}phenyl)ethyl]amino}methyl)phenyl]-1,3-thiazole-2-carboximidamide" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C23 H23 N7 S2" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2025-01-20 
_chem_comp.pdbx_modified_date                    2025-11-21 
_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                        461.606 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1BTV 
_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        9MWG 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  RCSB 
_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 
A1BTV C02 C1  C 0 1 Y N N N N N -25.681 -1.981 19.971 9.633   3.173  0.774  C02 A1BTV 1  
A1BTV C03 C2  C 0 1 Y N N N N N -24.288 -1.933 19.878 10.260  2.442  -0.157 C03 A1BTV 2  
A1BTV C05 C3  C 0 1 Y N N N N N -24.464 -0.723 21.802 8.383   1.264  -0.152 C05 A1BTV 3  
A1BTV C06 C4  C 0 1 N N N N N N -24.240 0.063  23.057 7.439   0.199  -0.540 C06 A1BTV 4  
A1BTV C11 C5  C 0 1 Y N N N N N -22.580 -1.446 23.854 5.348   -0.948 -0.221 C11 A1BTV 5  
A1BTV C12 C6  C 0 1 Y N N N N N -23.354 -2.599 23.754 5.853   -2.241 -0.243 C12 A1BTV 6  
A1BTV C13 C7  C 0 1 Y N N N N N -22.793 -3.867 23.776 5.013   -3.305 -0.509 C13 A1BTV 7  
A1BTV C14 C8  C 0 1 Y N N N N N -21.431 -4.009 23.964 3.670   -3.083 -0.753 C14 A1BTV 8  
A1BTV C15 C9  C 0 1 Y N N N N N -20.642 -2.880 24.077 3.164   -1.796 -0.733 C15 A1BTV 9  
A1BTV C16 C10 C 0 1 Y N N N N N -21.204 -1.603 24.017 3.998   -0.728 -0.466 C16 A1BTV 10 
A1BTV C17 C11 C 0 1 N N N N N N -19.164 -3.110 24.269 1.700   -1.559 -1.000 C17 A1BTV 11 
A1BTV C19 C12 C 0 1 N N N N N N -18.176 -4.356 26.090 -0.478  -1.382 0.044  C19 A1BTV 12 
A1BTV C20 C13 C 0 1 N N N N N N -17.521 -5.708 26.358 -1.217  -1.441 1.383  C20 A1BTV 13 
A1BTV C21 C14 C 0 1 Y N N N N N -16.264 -5.497 27.166 -2.688  -1.208 1.155  C21 A1BTV 14 
A1BTV C22 C15 C 0 1 Y N N N N N -16.046 -4.243 27.721 -3.196  0.078  1.188  C22 A1BTV 15 
A1BTV C23 C16 C 0 1 Y N N N N N -14.904 -4.006 28.469 -4.544  0.295  0.980  C23 A1BTV 16 
A1BTV C24 C17 C 0 1 Y N N N N N -13.976 -5.023 28.660 -5.389  -0.779 0.736  C24 A1BTV 17 
A1BTV C25 C18 C 0 1 Y N N N N N -14.185 -6.286 28.104 -4.876  -2.069 0.703  C25 A1BTV 18 
A1BTV C26 C19 C 0 1 Y N N N N N -15.337 -6.524 27.356 -3.526  -2.279 0.907  C26 A1BTV 19 
A1BTV C28 C20 C 0 1 N N N N N N -12.114 -3.718 29.007 -7.176  0.549  -0.176 C28 A1BTV 20 
A1BTV C32 C21 C 0 1 Y N N N N N -10.057 -1.193 31.281 -10.883 1.742  -0.649 C32 A1BTV 21 
A1BTV C33 C22 C 0 1 Y N N N N N -11.415 -1.035 31.558 -10.791 0.621  0.078  C33 A1BTV 22 
A1BTV C35 C23 C 0 1 Y N N N N N -11.659 -2.681 29.986 -8.615  0.865  -0.262 C35 A1BTV 23 
A1BTV N04 N1  N 0 1 Y N N N N N -23.635 -1.254 20.880 9.582   1.430  -0.640 N04 A1BTV 24 
A1BTV N07 N2  N 0 1 N N N N N N -23.165 -0.209 23.821 6.194   0.131  0.053  N07 A1BTV 25 
A1BTV N08 N3  N 0 1 N N N N N N -25.072 0.962  23.362 7.781   -0.678 -1.442 N08 A1BTV 26 
A1BTV N18 N4  N 0 1 N N N N N N -19.003 -4.447 24.877 0.956   -1.609 0.266  N18 A1BTV 27 
A1BTV N27 N5  N 0 1 N N N N N N -12.874 -4.745 29.390 -6.754  -0.563 0.525  N27 A1BTV 28 
A1BTV N29 N6  N 0 1 N N N N N N -11.796 -3.607 27.790 -6.304  1.321  -0.762 N29 A1BTV 29 
A1BTV N34 N7  N 0 1 Y N N N N N -12.279 -1.839 30.853 -9.578  0.167  0.275  N34 A1BTV 30 
A1BTV S01 S1  S 0 1 Y N N N N N -26.091 -1.096 21.395 8.076   2.519  1.045  S01 A1BTV 31 
A1BTV S31 S2  S 0 1 Y N N N N N -9.956  -2.427 30.075 -9.313  2.239  -1.113 S31 A1BTV 32 
A1BTV H1  H1  H 0 1 N N N N N N -26.362 -2.471 19.291 10.047  4.035  1.276  H1  A1BTV 33 
A1BTV H2  H2  H 0 1 N N N N N N -23.754 -2.403 19.065 11.261  2.672  -0.490 H2  A1BTV 34 
A1BTV H3  H3  H 0 1 N N N N N N -24.425 -2.503 23.656 6.902   -2.415 -0.054 H3  A1BTV 35 
A1BTV H4  H4  H 0 1 N N N N N N -23.417 -4.739 23.647 5.405   -4.311 -0.527 H4  A1BTV 36 
A1BTV H5  H5  H 0 1 N N N N N N -20.988 -4.992 24.022 3.015   -3.916 -0.961 H5  A1BTV 37 
A1BTV H6  H6  H 0 1 N N N N N N -20.570 -0.733 24.097 3.602   0.276  -0.450 H6  A1BTV 38 
A1BTV H7  H7  H 0 1 N N N N N N -18.648 -3.073 23.298 1.568   -0.579 -1.459 H7  A1BTV 39 
A1BTV H8  H8  H 0 1 N N N N N N -18.747 -2.341 24.935 1.324   -2.329 -1.673 H8  A1BTV 40 
A1BTV H9  H9  H 0 1 N N N N N N -17.397 -3.593 25.947 -0.869  -2.151 -0.621 H9  A1BTV 41 
A1BTV H10 H10 H 0 1 N N N N N N -18.809 -4.078 26.946 -0.624  -0.401 -0.408 H10 A1BTV 42 
A1BTV H11 H11 H 0 1 N N N N N N -18.216 -6.349 26.920 -1.070  -2.422 1.835  H11 A1BTV 43 
A1BTV H12 H12 H 0 1 N N N N N N -17.268 -6.190 25.402 -0.826  -0.672 2.048  H12 A1BTV 44 
A1BTV H13 H13 H 0 1 N N N N N N -16.766 -3.453 27.570 -2.538  0.913  1.378  H13 A1BTV 45 
A1BTV H14 H14 H 0 1 N N N N N N -14.735 -3.032 28.903 -4.940  1.300  1.007  H14 A1BTV 46 
A1BTV H15 H15 H 0 1 N N N N N N -13.460 -7.073 28.252 -5.531  -2.907 0.513  H15 A1BTV 47 
A1BTV H16 H16 H 0 1 N N N N N N -15.512 -7.499 26.925 -3.126  -3.282 0.877  H16 A1BTV 48 
A1BTV H17 H17 H 0 1 N N N N N N -9.236  -0.654 31.729 -11.801 2.248  -0.905 H17 A1BTV 49 
A1BTV H18 H18 H 0 1 N N N N N N -11.768 -0.320 32.286 -11.662 0.123  0.477  H18 A1BTV 50 
A1BTV H19 H19 H 0 1 N N N N N N -22.779 0.521  24.386 5.907   0.831  0.660  H19 A1BTV 51 
A1BTV H20 H20 H 0 1 N N N N N N -24.829 1.423  24.215 7.187   -1.417 -1.650 H20 A1BTV 52 
A1BTV H21 H21 H 0 1 N N N N N N -19.903 -4.811 25.117 1.114   -2.484 0.744  H21 A1BTV 53 
A1BTV H23 H23 H 0 1 N N N N N N -12.635 -5.292 30.192 -7.405  -1.194 0.871  H23 A1BTV 54 
A1BTV H24 H24 H 0 1 N N N N N N -11.246 -2.790 27.620 -6.600  2.102  -1.254 H24 A1BTV 55 
# 
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 
A1BTV C03 C02 DOUB Y N 1  
A1BTV C03 N04 SING Y N 2  
A1BTV C02 S01 SING Y N 3  
A1BTV N04 C05 DOUB Y N 4  
A1BTV S01 C05 SING Y N 5  
A1BTV C05 C06 SING N N 6  
A1BTV C06 N08 DOUB N N 7  
A1BTV C06 N07 SING N N 8  
A1BTV C12 C13 DOUB Y N 9  
A1BTV C12 C11 SING Y N 10 
A1BTV C13 C14 SING Y N 11 
A1BTV N07 C11 SING N N 12 
A1BTV C11 C16 DOUB Y N 13 
A1BTV C14 C15 DOUB Y N 14 
A1BTV C16 C15 SING Y N 15 
A1BTV C15 C17 SING N N 16 
A1BTV C17 N18 SING N N 17 
A1BTV N18 C19 SING N N 18 
A1BTV C19 C20 SING N N 19 
A1BTV C20 C21 SING N N 20 
A1BTV C21 C26 DOUB Y N 21 
A1BTV C21 C22 SING Y N 22 
A1BTV C26 C25 SING Y N 23 
A1BTV C22 C23 DOUB Y N 24 
A1BTV N29 C28 DOUB N N 25 
A1BTV C25 C24 DOUB Y N 26 
A1BTV C23 C24 SING Y N 27 
A1BTV C24 N27 SING N N 28 
A1BTV C28 N27 SING N N 29 
A1BTV C28 C35 SING N N 30 
A1BTV C35 S31 SING Y N 31 
A1BTV C35 N34 DOUB Y N 32 
A1BTV S31 C32 SING Y N 33 
A1BTV N34 C33 SING Y N 34 
A1BTV C32 C33 DOUB Y N 35 
A1BTV C02 H1  SING N N 36 
A1BTV C03 H2  SING N N 37 
A1BTV C12 H3  SING N N 38 
A1BTV C13 H4  SING N N 39 
A1BTV C14 H5  SING N N 40 
A1BTV C16 H6  SING N N 41 
A1BTV C17 H7  SING N N 42 
A1BTV C17 H8  SING N N 43 
A1BTV C19 H9  SING N N 44 
A1BTV C19 H10 SING N N 45 
A1BTV C20 H11 SING N N 46 
A1BTV C20 H12 SING N N 47 
A1BTV C22 H13 SING N N 48 
A1BTV C23 H14 SING N N 49 
A1BTV C25 H15 SING N N 50 
A1BTV C26 H16 SING N N 51 
A1BTV C32 H17 SING N N 52 
A1BTV C33 H18 SING N N 53 
A1BTV N07 H19 SING N N 54 
A1BTV N08 H20 SING N N 55 
A1BTV N18 H21 SING N N 56 
A1BTV N27 H23 SING N N 57 
A1BTV N29 H24 SING N N 58 
# 
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 
A1BTV SMILES           ACDLabs              14.52   "N=C(Nc1ccc(cc1)CCNCc1cc(ccc1)NC(=N)c1nccs1)c1nccs1"                                                                                                                   
A1BTV InChI            InChI                1.06    "InChI=1S/C23H23N7S2/c24-20(22-27-10-12-31-22)29-18-6-4-16(5-7-18)8-9-26-15-17-2-1-3-19(14-17)30-21(25)23-28-11-13-32-23/h1-7,10-14,26H,8-9,15H2,(H2,24,29)(H2,25,30)" 
A1BTV InChIKey         InChI                1.06    PUUAGBWXELPIEB-UHFFFAOYSA-N                                                                                                                                            
A1BTV SMILES_CANONICAL CACTVS               3.385   "N=C(Nc1ccc(CCNCc2cccc(NC(=N)c3sccn3)c2)cc1)c4sccn4"                                                                                                                   
A1BTV SMILES           CACTVS               3.385   "N=C(Nc1ccc(CCNCc2cccc(NC(=N)c3sccn3)c2)cc1)c4sccn4"                                                                                                                   
A1BTV SMILES_CANONICAL "OpenEye OEToolkits" 3.1.0.0 "[H]/N=C(\c1nccs1)/Nc2ccc(cc2)CCNCc3cccc(c3)N/C(=N\[H])/c4nccs4"                                                                                                       
A1BTV SMILES           "OpenEye OEToolkits" 3.1.0.0 "c1cc(cc(c1)NC(=N)c2nccs2)CNCCc3ccc(cc3)NC(=N)c4nccs4"                                                                                                                 
# 
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 
A1BTV "SYSTEMATIC NAME" ACDLabs              14.52   "N-[3-({[2-(4-{[(E)-imino(1,3-thiazol-2-yl)methyl]amino}phenyl)ethyl]amino}methyl)phenyl]-1,3-thiazole-2-carboximidamide"     
A1BTV "SYSTEMATIC NAME" "OpenEye OEToolkits" 3.1.0.0 "~{N}-[4-[2-[[3-[[~{C}-(1,3-thiazol-2-yl)carbonimidoyl]amino]phenyl]methylamino]ethyl]phenyl]-1,3-thiazole-2-carboximidamide" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
A1BTV "Create component" 2025-01-20 RCSB 
A1BTV "Initial release"  2025-11-26 RCSB 
# 
